# HG changeset patch # User galaxyp # Date 1586620209 14400 # Node ID 2d67fb75895613aa95435c63d728ab33a75588d2 # Parent 3fc2116ac6d9bca22b4eba7298ed73797fe7378b "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/maxquant commit da342a782ccc391b87fb4fead956b7b3cbd21258" diff -r 3fc2116ac6d9 -r 2d67fb758956 README.md --- a/README.md Thu Aug 15 08:09:38 2019 -0400 +++ b/README.md Sat Apr 11 11:50:09 2020 -0400 @@ -9,19 +9,12 @@ Description ----------- -Wrapper for the MaxQuant version available in conda. +Wrapper for the MaxQuant version available in conda. +It is based on parts of the 'maxquant'-tool which +must be placed in the same tool directory as this tool. Updating -------- -MaxQuant often changes the layout of its parameters file. -So changes to the code are likely to be necessary when -updating to a new version of MaxQuant. The init.py script -can be used to initialize the tool with a new list of -modifications or enzymes. From the tool dir run: - -./init.py -m MODIFICATIONS.XML -e ENZYMES.XML - -The location of these xml files usually is: -ANACONDA_DIR/bin/conf/ +For informations on updating see '../maxquant/README.md'. diff -r 3fc2116ac6d9 -r 2d67fb758956 init.py --- a/init.py Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,73 +0,0 @@ -#!/usr/bin/env python3 -"""Initialize MaxQuant tool for use with a new version of -modifications/enzymes.xml. - -TODO: Append function: only add modifications that are not -already present, add modification entries to conda maxquant - -Authors: Damian Glaetzer - -Usage: init.py [-a] [-m MODS_FILE] [-e ENZYMES_FILE] -FILES are the modifications/enzymes.xml of MaxQuant, located at -/pkgs/maxquant-/bin/conf/. -(for conda installations) - -Updates modification parameters in macros.xml. -""" - -import argparse -import re -import xml.etree.ElementTree as ET -from xml.dom import minidom - - -def build_list(node, name, mod_list, append=False): - """Build the modifications list in macros.xml""" - node.clear() - node.tag = 'xml' - node.set('name', name) - for m in mod_list: - ET.SubElement(node, 'expand', attrib={'macro': 'mod_option', - 'value': m}) - - -parser = argparse.ArgumentParser() -parser.add_argument("-m", "--modifications", - help="modifications.xml of maxquant") -parser.add_argument("-e", "--enzymes", - help="enzymes.xml of maxquant") -args = parser.parse_args() - -if args.modifications: - mods_root = ET.parse(args.modifications).getroot() - - mods = mods_root.findall('modification') - standard_mods = [] - label_mods = [] - for m in mods: - if (m.findtext('type') == 'Standard' or m.findtext('type') == 'AaSubstitution'): - standard_mods.append(m.get('title')) - elif m.findtext('type') == 'Label': - label_mods.append(m.get('title')) - -if args.enzymes: - enzymes_root = ET.parse(args.enzymes).getroot() - - enzymes = enzymes_root.findall('enzyme') - enzymes_list = [e.get('title') for e in enzymes] - -macros_root = ET.parse('./macros.xml').getroot() -for child in macros_root: - if child.get('name') == 'modification' and args.modifications: - build_list(child, 'modification', standard_mods) - elif child.get('name') == 'label' and args.modifications: - build_list(child, 'label', label_mods) - elif child.get('name') == 'proteases' and args.enzymes: - build_list(child, 'proteases', enzymes_list) - -rough_string = ET.tostring(macros_root, 'utf-8') -reparsed = minidom.parseString(rough_string) -pretty = reparsed.toprettyxml(indent=" ") -even_prettier = re.sub(r"\n\s+\n", r"\n", pretty) -with open('./macros.xml', 'w') as f: - print(even_prettier, file=f) diff -r 3fc2116ac6d9 -r 2d67fb758956 macros.xml --- a/macros.xml Thu Aug 15 08:09:38 2019 -0400 +++ b/macros.xml Sat Apr 11 11:50:09 2020 -0400 @@ -1,14 +1,772 @@ - 1.6.3.4 + 1.6.10.43 [^\w\-\s\.] - - - '@NAME@' in output - + + + + + maxquant + python + pyyaml + r-ptxqc + tar + + + + + + PTXQC: + ReportFilename: + extended: yes + UseLocalMQPar: yes + NameLengthMax_num: 10.0 + OutputFormats: + - plainPDF + PlainPDF: + AddPageNumbers: 'on' + File: + Parameters: + #if $qc.do_it: + enabled: ${qc.parameters} + #end if + Summary: + #if $qc.do_it: + enabled: ${qc.summary} + #end if + IDRate: + Thresh_bad_num: 20.0 + Thresh_great_num: 35.0 + ProteinGroups: + #if $qc.do_it: + enabled: ${qc.proteingroups} + #end if + RatioPlot: + LabelIncThresh_num: 4.0 + IntensityThreshLog2_num: 25.0 + Evidence: + #if $qc.do_it: + enabled: ${qc.evidence} + #end if + ProteinCountThresh_num: 3500.0 + IntensityThreshLog2_num: 23.0 + PeptideCountThresh_num: 15000.0 + SpecialContaminants: + cont_MYCO: + - MYCOPLASMA + - '1' + MQpar_MatchingTimeWindow_num: 0.0 + MatchBetweenRuns_wA: auto + MQpar_firstSearchTol_num: 20.0 + firstSearch_outOfCalWarnSD_num: 2.0 + MQpar_mainSearchTol_num: 4.5 + MsMs: + #if $qc.do_it: + enabled: ${qc.msms} + #end if + MsMsScans: + #if $qc.do_it: + enabled: ${qc.msmsscans} + #end if + IonInjectionThresh_num: 10.0 + order: + qcMetric_PAR: 1.0 + qcMetric_PG_PCA: 3.0 + qcMetric_EVD_Top5Cont: 10.0 + qcMetric_PG_Ratio: 19.0 + qcMetric_EVD_UserContaminant: 20.0 + qcMetric_EVD_PeptideInt: 30.0 + qcMetric_EVD_ReporterInt: 31.0 + qcMetric_PG_RawInt: 32.0 + qcMetric_PG_LFQInt: 33.0 + qcMetric_PG_ReporterInt: 34.0 + qcMetric_MSMS_MissedCleavages: 40.0 + qcMetric_EVD_Charge: 100.0 + qcMetric_PG_Cont: 110.0 + qcMetric_MSMSScans_TopNoverRT: 120.0 + qcMetric_EVD_IDoverRT: 150.0 + qcMetric_EVD_RTPeakWidth: 170.0 + qcMetric_EVD_MBRAlign: 210.0 + qcMetric_EVD_MBRIdTransfer: 220.0 + qcMetric_EVD_MBRaux: 221.0 + qcMetric_MSMSScans_IonInjTime: 240.0 + qcMetric_MSMSScans_MSMSIntensity: 245.0 + qcMetric_EVD_MS2OverSampling: 250.0 + qcMetric_EVD_PreCal: 260.0 + qcMetric_EVD_PostCal: 270.0 + qcMetric_MSMS_MSMSDecal: 280.0 + qcMetric_SM_MSMSIdRate: 300.0 + qcMetric_MSMSScans_TopNID: 380.0 + qcMetric_MSMSScans_DepPep: 383.0 + qcMetric_EVD_MissingValues: 390.0 + qcMetric_EVD_PeptideCount: 400.0 + qcMetric_EVD_ProteinCount: 450.0 + qcMetric_AverageQualOverall: 9999.0 + + + library(PTXQC) + library(yaml) + library(methods) + args = commandArgs(trailingOnly=TRUE) + yaml_config = yaml.load_file(input = args[1]) + r = createReport('./combined/txt', yaml_config) + cat(paste0("\nReport generated as '", r\$report_file, "'\n\n")) + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + qc['do_it'] == True + + - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @article{cox2008maxquant, + title={MaxQuant enables high peptide identification rates, individualized + ppb-range mass accuracies and proteome-wide protein quantification}, + author={Cox, J{\"u}rgen and Mann, Matthias}, + journal={Nature biotechnology}, + volume={26}, + number={12}, + pages={1367}, + year={2008}, + publisher={Nature Publishing Group} + } + + + @article{tyanova2016maxquant, + title={The MaxQuant computational platform for mass + spectrometry-based shotgun proteomics}, + author={Tyanova, Stefka and Temu, Tikira and Cox, J{\"u}rgen}, + journal={Nature protocols}, + volume={11}, + number={12}, + pages={2301}, + year={2016}, + publisher={Nature Publishing Group} + } + + 10.1021/acs.jproteome.5b00780 + - diff -r 3fc2116ac6d9 -r 2d67fb758956 maxquant_mqpar.xml --- a/maxquant_mqpar.xml Thu Aug 15 08:09:38 2019 -0400 +++ b/maxquant_mqpar.xml Sat Apr 11 11:50:09 2020 -0400 @@ -1,67 +1,86 @@ + + + '@NAME@' in output + + + + + '@NAME@' in output + + macros.xml - - maxquant - python - + > '$log' + #end if + && mv '$mqpar' combined/txt/mqpar.xml + #if 'output_all' in $output: + && + tar -zcf '$output_all' ./combined/txt + #end if + + #if $qc.do_it: + && + Rscript '$qr' '$qr_yaml' + #if 'log' in $output: + >> '$log' 2>&1 + #end if + && + cp ./combined/txt/report_v0.92.6_combined.pdf '$ptxqc_report' + #end if + ]]> - > '$log' - ]]> + + + + - - - - + + + + + - - + - - + + + + - - + - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - - - - - - + - - + + - - - - - - - - - - - - - - + + + + + + + + + + + + - - - @article{cox2008maxquant, - title={MaxQuant enables high peptide identification rates, individualized - ppb-range mass accuracies and proteome-wide protein quantification}, - author={Cox, J{\"u}rgen and Mann, Matthias}, - journal={Nature biotechnology}, - volume={26}, - number={12}, - pages={1367}, - year={2008}, - publisher={Nature Publishing Group} - } - - - @article{tyanova2016maxquant, - title={The MaxQuant computational platform for mass - spectrometry-based shotgun proteomics}, - author={Tyanova, Stefka and Temu, Tikira and Cox, J{\"u}rgen}, - journal={Nature protocols}, - volume={11}, - number={12}, - pages={2301}, - year={2016}, - publisher={Nature Publishing Group} - } - - + diff -r 3fc2116ac6d9 -r 2d67fb758956 modify_mqpar.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/modify_mqpar.py Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,34 @@ +"Modify a given mqpar.xml to run Galaxy MaxQuant with it." + +import argparse +import os + +from mqparam import MQParam + +parser = argparse.ArgumentParser() + +arguments = ('--infiles', + '--version', + '--num_threads', + '--substitution_rx', + '--fasta_files', + '--description_parse_rule', + '--identifier_parse_rule', + 'mqpar') + +for arg in arguments: + parser.add_argument(arg) + +args = parser.parse_args() + +mqpar_out = os.path.join(os.getcwd(), 'mqpar.xml') +infiles = [os.path.join(os.getcwd(), f) for f in args.infiles.split(',')] +mqparam = MQParam(args.mqpar, None, substitution_rx=args.substitution_rx) +if mqparam.version != args.version: + raise Exception('mqpar version is ' + mqparam.version + '. Tool uses version {}.'.format(args.version)) +mqparam.translate(infiles) +mqparam.add_fasta_files(args.fasta_files.split(','), + {'identifierParseRule': args.identifier_parse_rule, + 'descriptionParseRule': args.description_parse_rule}) +mqparam.set_simple_param('numThreads', args.num_threads) +mqparam.write('mqpar.xml') diff -r 3fc2116ac6d9 -r 2d67fb758956 mqparam.py --- a/mqparam.py Thu Aug 15 08:09:38 2019 -0400 +++ b/mqparam.py Sat Apr 11 11:50:09 2020 -0400 @@ -1,89 +1,174 @@ """ Create a project-specific MaxQuant parameter file. - -TODO: check validity of parsed experimental design template - add support for parameter groups - add reporter ion MS2 - -Author: Damian Glaetzer """ +import copy import ntpath import os import re +import yaml import xml.etree.ElementTree as ET from itertools import zip_longest from xml.dom import minidom +def et_add_child(el, name, text, attrib=None): + "Add a child element to an xml.etree.ElementTree.Element" + child = ET.SubElement(el, name, attrib=attrib if attrib else {}) + child.text = str(text) + return child + + +class ParamGroup: + """Represents one parameter Group + """ + + def __init__(self, root): + """Initialize with its xml.etree.ElementTree root Element. + """ + self._root = copy.deepcopy(root) + + def set_list_param(self, key, vals): + """Set a list parameter. + """ + node = self._root.find(key) + if node is None: + raise ValueError('Element {} not found in parameter file' + .format(key)) + node.clear() + node.tag = key + for e in vals: + et_add_child(node, name='string', text=e) + + def set_simple_param(self, key, value): + """Set a simple parameter. + """ + node = self._root.find(key) + if node is None: + raise ValueError('Element {} not found in parameter file' + .format(key)) + node.text = str(value) + + def set_silac(self, light_labels, medium_labels, heavy_labels): + """Set label modifications. + """ + if medium_labels and not (heavy_labels or light_labels): # medium omly with heavy and light + raise Exception("Incorrect SILAC specification. Use medium only together with light and heavy labels.") + multiplicity = 3 if medium_labels else 2 if heavy_labels else 1 + max_label = str(max(len(light_labels) if light_labels else 0, + len(medium_labels) if medium_labels else 0, + len(heavy_labels) if heavy_labels else 0)) + self._root.find('multiplicity').text = str(multiplicity) + self._root.find('maxLabeledAa').text = max_label + node = self._root.find('labelMods') + node[0].text = ';'.join(light_labels) if light_labels else '' + if multiplicity == 3: + et_add_child(node, name='string', text=';'.join(medium_labels)) + if multiplicity > 1: + et_add_child(node, name='string', + text=';'.join(heavy_labels) if heavy_labels else '') + + def set_isobaric_label(self, internalLabel, terminalLabel, + cm2, cm1, cp1, cp2, tmtLike): + """Add isobaric label info. + Args: + internalLabel: string + terminalLabel: string + cm2: (float) correction factor + cm1: (float) correction factor + cp1: (float) correction factor + cp2: (float) correction factor + tmtLike: bool or string + Returns: + None + """ + iso_labels_node = self._root.find('isobaricLabels') + label = et_add_child(iso_labels_node, 'IsobaricLabelInfo', '') + et_add_child(label, 'internalLabel', internalLabel) + et_add_child(label, 'terminalLabel', terminalLabel) + for num, factor in (('M2', cm2), ('M1', cm1), ('P1', cp1), ('P2', cp2)): + et_add_child(label, 'correctionFactor' + num, + str(float(factor) if factor % 1 else int(factor))) + et_add_child(label, 'tmtLike', str(tmtLike)) + + class MQParam: """Represents a mqpar.xml and provides methods to modify some of its parameters. """ - fasta_template = """ - - - - - - - - """ - - def __init__(self, mqpar_out, mqpar_in, exp_design, - substitution_rx=r'[^\s\S]'): # no sub by default + def __init__(self, mqpar_in, exp_design=None, yaml=None, substitution_rx=r'[^\s\S]'): # no sub by default """Initialize MQParam class. mqpar_in can either be a template or a already suitable mqpar file. - >>> t = MQParam("test", './test-data/template.xml', None) - >>> t.root.tag - 'MaxQuantParams' - >>> (t.root.find('maxQuantVersion')).text - '1.6.3.4' + Args: + mqpar_in: a template parameter file + exp_design: a experimental design template (see MaxQuant documentation), + can be None + substitution_rx: a regular expression for replacements in the file names. + It is applied before comparing input file names (e.g. from the exp. design) """ - self.orig_mqpar = mqpar_in self.exp_design = exp_design - self.mqpar_out = mqpar_out - self.root = ET.parse(mqpar_in).getroot() - self.version = self.root.find('maxQuantVersion').text + self._root = ET.parse(mqpar_in).getroot() + self.version = self._root.find('maxQuantVersion').text # regex for substitution of certain file name characters self.substitution_rx = substitution_rx + self.pg_node = copy.deepcopy(self._root.find('parameterGroups')[0]) + self._paramGroups = [] + self.fasta_file_node = copy.deepcopy(self._root.find('fastaFiles')[0]) + if yaml: + self._from_yaml(yaml) + + def __getitem__(self, index): + """Return paramGroup if indexed with integer, else try to find + matching Element in XML root and return its text or None. + """ + try: + return self._paramGroups[index] + except TypeError: + ret = self._root.find(index) + return ret.text if ret is not None else None @staticmethod - def _add_child(el, name, text, attrib=None): - """Add a child element to an element. + def _check_validity(design, len_infiles): + """Perform some checks on the exp. design template""" + design_len = len(design['Name']) + # 'Name' can be None, we need at least len_infiles valid entries + match = len(list(filter(lambda x: bool(x), design['Name']))) + if match < len_infiles: + raise Exception(' '.join(["Error parsing experimental design template:", + "Found only {} matching entries".format(match), + "for {} input files".format(len_infiles)])) + for i in range(0, design_len): + msg = "(in line " + str(i + 2) + " of experimental design) " + if not design['Experiment'][i]: + raise ValueError(msg + " Experiment is empty.") + if design['PTM'][i].lower() not in ('true', 'false'): + raise ValueError(msg + "Defines invalid PTM value, should be 'True' or 'False'.") + try: + int(design['Fraction'][i]) + except ValueError as e: + raise ValueError(msg + str(e)) - >>> t = MQParam("test", './test-data/template.xml', None) - >>> MQParam._add_child(t.root, "test", "test") - >>> t.root.find('test').text == "test" - True - """ - - child = ET.SubElement(el, name, attrib=attrib if attrib else {}) - child.text = str(text) - - def _make_exp_design(self, infiles): - """Create a dict representing an experimental design from - an experimental design template and a list of input files. + def _make_exp_design(self, groups, files): + """Create a dict representing an experimental design from an + experimental design template and a list input files. If the experimental design template is None, create a default - design with one experiment for each input file, no fractions and - parameter group 0 for all files. - >>> t2 = MQParam("test", './test-data/template.xml', \ - './test-data/two/exp_design_template.txt') - >>> design = t2._make_exp_design(['./test-data/BSA_min_21.mzXML', \ - './test-data/BSA_min_22.mzXML']) - >>> design['Name'] - ['./test-data/BSA_min_21.mzXML', './test-data/BSA_min_22.mzXML'] - >>> design['Fraction'] - ['1', '2'] + design with one experiment for each input file and no fractions + for all files. + Args: + files: list of input file paths + groups: list of parameter group indices + Returns: + dict: The (complete) experimental design template """ - design = {s: [] for s in ("Name", "PTM", "Fraction", "Experiment")} + design = {s: [] for s in ("Name", "PTM", "Fraction", "Experiment", "paramGroup")} if not self.exp_design: - design["Name"] = infiles - design["Fraction"] = ('32767',) * len(infiles) - design["Experiment"] = [os.path.split(f)[1] for f in infiles] - design["PTM"] = ('False',) * len(infiles) + design["Name"] = files + design["Fraction"] = ('32767',) * len(files) + design["Experiment"] = [os.path.split(f)[1] for f in files] + design["PTM"] = ('False',) * len(files) + design["paramGroup"] = groups else: with open(self.exp_design) as design_file: index_line = design_file.readline().strip() @@ -92,20 +177,22 @@ if i in design: index.append(i) else: - raise Exception("Invalid comlumn index in experimental" - + " design template: {}".format(i)) + raise Exception("Invalid column index in experimental design template: {}".format(i)) for line in design_file: row = line.strip().split('\t') for e, i in zip_longest(row, index): + if i == "Fraction" and not e: + e = '32767' + elif i == "PTM" and not e: + e = 'False' design[i].append(e) - - # map infiles to names in exp. design template + # map files to names in exp. design template names = [] names_to_paths = {} # strip path and extension - for f in infiles: + for f in files: b = os.path.basename(f) - basename = b[:-6] if b.endswith('.mzXML') else b[:-11] + basename = b[:-11] if b.lower().endswith('.thermo.raw') else b.rsplit('.', maxsplit=1)[0] names_to_paths[basename] = f for name in design['Name']: # same substitution as in maxquant.xml, @@ -115,232 +202,157 @@ else None) # replace orig. file names with matching links to galaxy datasets design['Name'] = names - + design['paramGroup'] = groups + MQParam._check_validity(design, len(files)) return design - def add_infiles(self, infiles, interactive): + def add_infiles(self, infiles): """Add a list of raw/mzxml files to the mqpar.xml. If experimental design template was specified, modify other parameters accordingly. The files must be specified as absolute paths for maxquant to find them. - >>> t1 = MQParam("test", './test-data/template.xml', None) - >>> t1.add_infiles(('test1', ), True) - >>> t1.root.find("filePaths")[0].text - 'test1' - >>> t1.root.find("fractions")[0].text - '32767' - >>> len(t1.root.find("fractions")) - 1 - >>> t2 = MQParam("test", './test-data/template.xml', \ - './test-data/exp_design_test.txt') - >>> t2.add_infiles(('test-data/QEplus021874.thermo.raw', \ - 'test-data/QEplus021876.thermo.raw'), True) - >>> len(t2.root.find("filePaths")) - 2 - >>> t2.root.find("filePaths")[1].text - 'test-data/QEplus021876.thermo.raw' - >>> t2.root.find("experiments")[1].text - '2' - >>> t2.root.find("fractions")[0].text - '3' + Also add parameter Groups. + Args: + infiles: a list of infile lists. first dimension denotes the + parameter group. + Returns: + None """ - - # Create experimental design for interactive mode. - # In non-interactive mode only filepaths are modified, but - # their order from the original mqpar must be kept. - if interactive: - index = range(len(infiles)) - nodenames = ('filePaths', 'experiments', 'fractions', - 'ptms', 'paramGroupIndices', 'referenceChannel') - design = self._make_exp_design(infiles) - else: - index = [-1] * len(infiles) - # kind of a BUG: fails if filename starts with '.' - infilenames = [os.path.basename(f).split('.')[0] for f in infiles] - i = 0 - for child in self.root.find('filePaths'): - # either windows or posix path - win = ntpath.basename(child.text) - posix = os.path.basename(child.text) - basename = win if len(win) < len(posix) else posix - basename_with_sub = re.sub(self.substitution_rx, '_', - basename.split('.')[0]) - # match infiles to their names in mqpar.xml, - # ignore files missing in mqpar.xml - if basename_with_sub in infilenames: - index[i] = infilenames.index(basename_with_sub) - i += 1 - else: - raise ValueError("no matching infile found for " - + child.text) - - nodenames = ('filePaths', ) - design = {'Name': infiles} - + groups, files = zip(*[(num, f) for num, l in enumerate(infiles) for f in l]) + self._paramGroups = [ParamGroup(self.pg_node) for i in range(len(infiles))] + nodenames = ('filePaths', 'experiments', 'fractions', + 'ptms', 'paramGroupIndices', 'referenceChannel') + design = self._make_exp_design(groups, files) # Get parent nodes from document nodes = dict() for nodename in nodenames: - node = self.root.find(nodename) + node = self._root.find(nodename) if node is None: raise ValueError('Element {} not found in parameter file' .format(nodename)) nodes[nodename] = node node.clear() node.tag = nodename + # Append sub-elements to nodes (one per file) + for i, name in enumerate(design['Name']): + if name: + et_add_child(nodes['filePaths'], 'string', name) + et_add_child(nodes['experiments'], 'string', + design['Experiment'][i]) + et_add_child(nodes['fractions'], 'short', + design['Fraction'][i]) + et_add_child(nodes['ptms'], 'boolean', + design['PTM'][i]) + et_add_child(nodes['paramGroupIndices'], 'int', + design['paramGroup'][i]) + et_add_child(nodes['referenceChannel'], 'string', '') - # Append sub-elements to nodes (one per file) - for i in index: - if i > -1 and design['Name'][i]: - MQParam._add_child(nodes['filePaths'], 'string', - design['Name'][i]) - if interactive: - MQParam._add_child(nodes['experiments'], 'string', - design['Experiment'][i]) - MQParam._add_child(nodes['fractions'], 'short', - design['Fraction'][i]) - MQParam._add_child(nodes['ptms'], 'boolean', - design['PTM'][i]) - MQParam._add_child(nodes['paramGroupIndices'], 'int', 0) - MQParam._add_child(nodes['referenceChannel'], 'string', '') + def translate(self, infiles): + """Map a list of given infiles to the files specified in the parameter file. + Needed for the mqpar upload in galaxy. Removes the path and then tries + to match the files. + Args: + infiles: list or tuple of the input + Returns: + None + """ + # kind of a BUG: fails if filename starts with '.' + infilenames = [os.path.basename(f).split('.')[0] for f in infiles] + filesNode = self._root.find('filePaths') + files_from_mqpar = [e.text for e in filesNode] + filesNode.clear() + filesNode.tag = 'filePaths' + for f in files_from_mqpar: + # either windows or posix path + win = ntpath.basename(f) + posix = os.path.basename(f) + basename = win if len(win) < len(posix) else posix + basename_with_sub = re.sub(self.substitution_rx, '_', + basename.split('.')[0]) + # match infiles to their names in mqpar.xml, + # ignore files missing in mqpar.xml + if basename_with_sub in infilenames: + i = infilenames.index(basename_with_sub) + et_add_child(filesNode, 'string', infiles[i]) + else: + raise ValueError("no matching infile found for " + f) - def add_fasta_files(self, files, - identifier=r'>([^\s]*)', - description=r'>(.*)'): + def add_fasta_files(self, files, parse_rules={}): """Add fasta file groups. - >>> t = MQParam('test', './test-data/template.xml', None) - >>> t.add_fasta_files(('test1', 'test2')) - >>> len(t.root.find('fastaFiles')) - 2 - >>> t.root.find('fastaFiles')[0].find("fastaFilePath").text - 'test1' + Args: + files: (list) of fasta file paths + parseRules: (dict) the parse rules as (tag, text)-pairs + Returns: + None """ - fasta_node = self.root.find("fastaFiles") + fasta_node = self._root.find('fastaFiles') fasta_node.clear() - fasta_node.tag = "fastaFiles" - - for index in range(len(files)): - filepath = '' + files[index] - fasta = self.fasta_template.replace('', filepath) - fasta = fasta.replace('', - '' + identifier) - fasta = fasta.replace('', - '' + description) - ff_node = self.root.find('.fastaFiles') - fastaentry = ET.fromstring(fasta) - ff_node.append(fastaentry) + for f in files: + fasta_node.append(copy.deepcopy(self.fasta_file_node)) + fasta_node[-1].find('fastaFilePath').text = f + for rule in parse_rules: + fasta_node[-1].find(rule).text = parse_rules[rule] def set_simple_param(self, key, value): """Set a simple parameter. - >>> t = MQParam(None, './test-data/template.xml', None) - >>> t.set_simple_param('min_unique_pep', 4) - >>> t.root.find('.minUniquePeptides').text - '4' + Args: + key: (string) XML tag of the parameter + value: the text of the parameter XML node + Returns: + None """ - # map simple params to their node in the xml tree - simple_params = {'missed_cleavages': - '.parameterGroups/parameterGroup/maxMissedCleavages', - 'min_unique_pep': '.minUniquePeptides', - 'num_threads': 'numThreads', - 'calc_peak_properties': '.calcPeakProperties', - 'write_mztab': 'writeMzTab', - 'min_peptide_len': 'minPepLen', - 'max_peptide_mass': 'maxPeptideMass', - 'ibaq': 'ibaq', # lfq global options - 'ibaq_log_fit': 'ibaqLogFit', - 'separate_lfq': 'separateLfq', - 'lfq_stabilize_large_ratios': - 'lfqStabilizeLargeRatios', - 'lfq_require_msms': 'lfqRequireMsms', - 'advanced_site_intensities': - 'advancedSiteIntensities', - 'lfq_mode': # lfq param group options - '.parameterGroups/parameterGroup/lfqMode', - 'lfq_skip_norm': - '.parameterGroups/parameterGroup/lfqSkipNorm', - 'lfq_min_edges_per_node': - '.parameterGroups/parameterGroup/lfqMinEdgesPerNode', - 'lfq_avg_edges_per_node': - '.parameterGroups/parameterGroup/lfqAvEdgesPerNode', - 'lfq_min_ratio_count': - '.parameterGroups/parameterGroup/lfqMinRatioCount'} - - if key in simple_params: - node = self.root.find(simple_params[key]) - if node is None: - raise ValueError('Element {} not found in parameter file' - .format(simple_params[key])) - node.text = str(value) - else: - raise ValueError("Parameter not found.") + node = self._root.find(key) + if node is None: + raise ValueError('Element {} not found in parameter file' + .format(key)) + node.text = str(value) - def set_silac(self, light_mods, medium_mods, heavy_mods): - """Set label modifications. - >>> t1 = MQParam('test', './test-data/template.xml', None) - >>> t1.set_silac(None, ('test1', 'test2'), None) - >>> t1.root.find('.parameterGroups/parameterGroup/maxLabeledAa').text - '2' - >>> t1.root.find('.parameterGroups/parameterGroup/multiplicity').text - '3' - >>> t1.root.find('.parameterGroups/parameterGroup/labelMods')[1].text - 'test1;test2' - >>> t1.root.find('.parameterGroups/parameterGroup/labelMods')[2].text - '' + def _from_yaml(self, conf): + """Read a yaml config file. + Args: + conf: (string) path to the yaml conf file + Returns: + None """ - multiplicity = 3 if medium_mods else 2 if heavy_mods else 1 - max_label = str(max(len(light_mods) if light_mods else 0, - len(medium_mods) if medium_mods else 0, - len(heavy_mods) if heavy_mods else 0)) - multiplicity_node = self.root.find('.parameterGroups/parameterGroup/' - + 'multiplicity') - multiplicity_node.text = str(multiplicity) - max_label_node = self.root.find('.parameterGroups/parameterGroup/' - + 'maxLabeledAa') - max_label_node.text = max_label - - node = self.root.find('.parameterGroups/parameterGroup/labelMods') - node[0].text = ';'.join(light_mods) if light_mods else '' - if multiplicity == 3: - MQParam._add_child(node, name='string', text=';'.join(medium_mods)) - if multiplicity > 1: - MQParam._add_child(node, name='string', - text=';'.join(heavy_mods) if heavy_mods else '') + with open(conf) as f: + conf_dict = yaml.safe_load(f.read()) + paramGroups = conf_dict.pop('paramGroups') + self.add_infiles([pg.pop('files') for pg in paramGroups]) + for i, pg in enumerate(paramGroups): + silac = pg.pop('labelMods', False) + if silac: + self[i].set_silac(*silac) + isobaricLabels = pg.pop('isobaricLabels', False) + if isobaricLabels: + for l in isobaricLabels: + self[i].set_isobaric_label(*l) + for el in ['fixedModifications', 'variableModifications', 'enzymes']: + lst = pg.pop(el, None) + if lst is not None: + self[i].set_list_param(el, lst) + for key in pg: + self[i].set_simple_param(key, pg[key]) + fastafiles = conf_dict.pop('fastaFiles', False) + if fastafiles: + self.add_fasta_files(fastafiles, parse_rules=conf_dict.pop('parseRules', {})) + else: + raise Exception('No fasta files provided.') + for key in conf_dict: + self.set_simple_param(key, conf_dict[key]) - def set_list_params(self, key, vals): - """Set a list parameter. - >>> t = MQParam(None, './test-data/template.xml', None) - >>> t.set_list_params('proteases', ('test 1', 'test 2')) - >>> len(t.root.find('.parameterGroups/parameterGroup/enzymes')) - 2 - >>> t.set_list_params('var_mods', ('Oxidation (M)', )) - >>> var_mods = '.parameterGroups/parameterGroup/variableModifications' - >>> t.root.find(var_mods)[0].text - 'Oxidation (M)' + def write(self, mqpar_out): + """Write pretty formatted xml parameter file. + Compose it from global parameters and parameter Groups. """ - - params = {'var_mods': - '.parameterGroups/parameterGroup/variableModifications', - 'fixed_mods': - '.parameterGroups/parameterGroup/fixedModifications', - 'proteases': - '.parameterGroups/parameterGroup/enzymes'} - - if key in params: - node = self.root.find(params[key]) - if node is None: - raise ValueError('Element {} not found in parameter file' - .format(params[key])) - node.clear() - node.tag = params[key].split('/')[-1] - for e in vals: - MQParam._add_child(node, name='string', text=e) - else: - raise ValueError("Parameter {} not found.".format(key)) - - def write(self): - rough_string = ET.tostring(self.root, 'utf-8', short_empty_elements=False) + if self._paramGroups: + pg_node = self._root.find('parameterGroups') + pg_node.remove(pg_node[0]) + for group in self._paramGroups: + pg_node.append(group._root) + rough_string = ET.tostring(self._root, 'utf-8', short_empty_elements=False) reparsed = minidom.parseString(rough_string) pretty = reparsed.toprettyxml(indent="\t") even_prettier = re.sub(r"\n\s+\n", r"\n", pretty) - with open(self.mqpar_out, 'w') as f: + with open(mqpar_out, 'w') as f: print(even_prettier, file=f) diff -r 3fc2116ac6d9 -r 2d67fb758956 mqwrapper.py --- a/mqwrapper.py Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,99 +0,0 @@ -""" -Run MaxQuant on a modified mqpar.xml. -Use maxquant conda package. -TODO: add support for parameter groups - -Authors: Damian Glaetzer - -based on the maxquant galaxy tool by John Chilton: -https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/maxquant -""" - -import argparse -import os -import shutil -import subprocess - -import mqparam - -# build parser -parser = argparse.ArgumentParser() - -# input, special outputs and others -other_args = ('raw_files', 'mzxml_files', 'fasta_files', - 'description_parse_rule', 'identifier_parse_rule', - 'mqpar_in', 'output_all', - 'mqpar_out', 'infile_names', 'mzTab', - 'version', 'substitution_rx') - -# txt result files -txt_output = ('evidence', 'msms', 'parameters', - 'peptides', 'proteinGroups', 'allPeptides', - 'libraryMatch', 'matchedFeatures', - 'modificationSpecificPeptides', 'ms3Scans', - 'msmsScans', 'mzRange', 'peptideSection', - 'summary') - -global_simple_args = ('num_threads',) - -arguments = ['--' + el for el in (txt_output - + other_args - + global_simple_args)] - -for arg in arguments: - parser.add_argument(arg) - -args = vars(parser.parse_args()) - -# link infile datasets to names with correct extension -# for maxquant to accept them -files = (args['raw_files'] if args['raw_files'] - else args['mzxml_files']).split(',') -ftype = ".thermo.raw" if args['raw_files'] else ".mzXML" -filenames = args['infile_names'].split(',') -fnames_with_ext = [(a if a.endswith(ftype) - else os.path.splitext(a)[0] + ftype) - for a in filenames] - -for f, l in zip(files, fnames_with_ext): - os.symlink(f, l) - -# build mqpar.xml -mqpar_temp = os.path.join(os.getcwd(), 'mqpar.xml') -mqpar_out = args['mqpar_out'] if args['mqpar_out'] != 'None' else mqpar_temp -mqpar_in = args['mqpar_in'] - -exp_design = None -m = mqparam.MQParam(mqpar_out, mqpar_in, exp_design, - substitution_rx=args['substitution_rx']) -if m.version != args['version']: - raise Exception('mqpar version is ' + m.version + - '. Tool uses version {}.'.format(args['version'])) - -# modify parameters, interactive mode if no mqpar_in was specified -m.add_infiles([os.path.join(os.getcwd(), name) for name in fnames_with_ext], False) -m.add_fasta_files(args['fasta_files'].split(','), - identifier=args['identifier_parse_rule'], - description=args['description_parse_rule']) - -m.write() - -# build and run MaxQuant command -cmd = ['maxquant', mqpar_out] - -subprocess.run(cmd, check=True, cwd='./') - -# copy results to galaxy database -for el in txt_output: - destination = args[el] - source = os.path.join(os.getcwd(), "combined", "txt", "{}.txt".format(el)) - if destination != 'None' and os.path.isfile(source): - shutil.copy(source, destination) - -if args['mzTab'] != 'None': - source = os.path.join(os.getcwd(), "combined", "txt", "mzTab.mzTab") - if os.path.isfile(source): - shutil.copy(source, args['mzTab']) - -if args['output_all'] != 'None': - subprocess.run(('tar', '-zcf', args['output_all'], './combined/txt/')) diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/exp_design_test.txt --- a/test-data/exp_design_test.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ -Name Fraction Experiment PTM -QEplus021874 3 1 -QEplus021876 4 2 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/mqpar.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/mqpar.xml Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,457 @@ + + + + + D:\shared\dglaetzer\maxquant_tool\test1\bsa.fasta + >([^\s]*) + >(.*) + + + + + + + + + + + + 350000 + True + 0.005 + False + False + False + False + True + True + revert + all + True + 4600 + True + True + True + 0 + 6 + 0 + 40 + True + False + False + False + False + 0 + 0 + False + False + False + False + 0 + False + False + False + False + False + False + Species + False + 3 + False + True + False + True + False + False + + + + 7 + 0.01 + 0.01 + 0.01 + 0.01 + 8 + 25 + True + 1 + 1 + 0 + False + True + False + + 2 + True + + Oxidation (M) + Acetyl (Protein N-term) + + 0 + 0 + 0 + 0 + 15 + 0 + 1 + + + 200 + False + True + True + True + True + True + True + False + False + True + False + 0 + 20 + + none + False + session1 + 1.6.10.43 + + + 1 + + + + + -1.79769313486232E+308 + 1.79769313486232E+308 + False + False + False + False + False + False + False + + D:\shared\dglaetzer\maxquant_tool\test-maxquant_mqpar\BSA_min_21.mzXML + D:\shared\dglaetzer\maxquant_tool\test-maxquant_mqpar\BSA_min_22.mzXML + + + + + + + 32767 + 32767 + + + False + False + + + 0 + 0 + + + + + + False + False + + + 0 + 7 + 2 + 2 + False + False + True + 1 + NaN + NaN + MatchFromAndTo + 0 + 8 + True + 35 + True + 1.4 + 1.2 + False + 0 + + + + Standard + False + 0 + False + 3 + 6 + 100000 + 0 + 0 + False + False + True + False + 2 + 0 + 5 + 0 + 1 + 0 + 0 + 0 + 0 + + Carbamidomethyl (C) + + + Trypsin/P + + + + 0 + False + False + + Oxidation (M) + Acetyl (Protein N-term) + + False + + + + + + + + + False + + + + + True + 20 + 4.5 + True + 2 + True + 0.6 + 0.6 + True + True + False + 70 + False + + 0 + 0 + 0 + NaN + NaN + False + NaN + NaN + 0 + 0 + 0 + 0 + True + False + True + False + + 0 + 6 + False + 0 + 0 + 0 + 0 + + + + + + + + + + False + True + 0.75 + 0 + + + + + + + + 20 + 20 + 0.85 + 2 + 2 + 7 + 2.99 + False + 3 + + + + + FTMS + 20 + True + 7 + True + 10 + True + True + 12 + 100 + True + True + True + True + False + + + ITMS + 0.5 + False + 0.15 + False + 0.25 + False + False + 8 + 100 + True + True + True + True + False + + + TOF + 40 + True + 0.01 + False + 0.02 + False + True + 10 + 100 + True + True + True + True + False + + + Unknown + 20 + True + 7 + True + 10 + True + True + 12 + 100 + True + True + True + True + False + + + + + CID + False + 1 + 1 + 1 + False + 1 + KRH + + + HCD + False + 1 + 1 + 1 + False + 1 + KRH + + + ETD + False + 1 + 1 + 1 + False + 1 + KRH + + + PQD + False + 1 + 1 + 1 + False + 1 + KRH + + + ETHCD + False + 1 + 1 + 1 + False + 1 + KRH + + + ETCID + False + 1 + 1 + 1 + False + 1 + KRH + + + UVPD + False + 1 + 1 + 1 + False + 1 + KRH + + + Unknown + False + 1 + 1 + 1 + False + 1 + KRH + + + diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/template.xml --- a/test-data/template.xml Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,428 +0,0 @@ - - - - - - >(.*) - - - - - - - - - - - - - 350000 - True - 0.005 - False - False - False - False - True - True - revert - all - True - 4600 - True - True - True - 0 - 6 - 0 - 40 - True - False - False - False - False - 0 - 0 - False - False - False - False - 0 - False - False - False - False - False - False - Species - False - 3 - False - True - False - True - False - False - - - - 7 - 0.01 - 0.01 - 0.01 - 0.01 - 8 - 25 - True - 1 - 1 - 0 - False - True - False - - 2 - True - - Oxidation (M) - Acetyl (Protein N-term) - - 0 - 0 - 25 - 15 - 0 - 1 - - - 200 - False - True - True - True - True - True - True - False - False - True - False - True - False - 0 - 20 - - none - False - templateSession - 1.6.3.4 - - - 1 - - - - - -1.79769313486232E+308 - 1.79769313486232E+308 - False - False - False - False - False - False - False - - file.example.RAW - - - experiment.example - - - 32767 - - - False - - - 0 - - - - - - - 0 - 7 - 2 - False - False - True - 1 - NaN - NaN - MatchFromAndTo - 0 - 8 - True - 35 - True - 1.4 - 1.2 - False - 0 - - - - Standard - False - 0 - False - 3 - 6 - 100000 - 0 - 0 - False - False - True - False - 2 - 0 - 5 - 2 - 1 - 0 - 0 - 0 - 0 - - Carbamidomethyl (C) - - - Trypsin/P - - - - 0 - False - False - - Oxidation (M) - Acetyl (Protein N-term) - - False - - - - - - - - - False - - - - - True - 20 - 4.5 - True - 2 - True - 0.6 - 0.6 - True - True - False - 70 - False - - 0 - 0 - 0 - NaN - NaN - False - NaN - NaN - 0 - 0 - 0 - 0 - True - False - True - False - - 0 - 6 - False - 0 - 0 - 0 - 0 - False - - - - - PeptidesWithCleavedLinker - False - True - - - - - FTMS - 20 - True - 7 - True - 10 - True - True - 12 - 100 - True - True - True - True - False - - - ITMS - 0.5 - False - 0.15 - False - 0.25 - False - False - 8 - 100 - True - True - True - True - False - - - TOF - 40 - True - 0.01 - False - 0.02 - False - True - 10 - 100 - True - True - True - True - False - - - Unknown - 0.5 - False - 0.15 - False - 0.25 - False - False - 8 - 100 - True - True - True - True - False - - - - - CID - False - 1 - 1 - 1 - False - 1 - KRH - - - HCD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETD - False - 1 - 1 - 1 - False - 1 - KRH - - - PQD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETHCD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETCID - False - 1 - 1 - 1 - False - 1 - KRH - - - UVPD - False - 1 - 1 - 1 - False - 1 - KRH - - - Unknown - False - 1 - 1 - 1 - False - 1 - KRH - - - diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/allPeptides.txt --- a/test-data/two/combined/txt/allPeptides.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,408 +0,0 @@ -Raw file Type Charge m/z Mass Uncalibrated m/z Resolution Number 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0;5038.45263671875;16329.6059570313;19545.4194335938;18492.6381835938;20118.99609375;26699.0224609375;28241.5454101563;44507.6953125;55026.775390625;40148.6728515625;35958.0654296875;4999.25048828125;0;0 0;23082.083984375;23887.884765625;14743.982421875 2 56;63 1;2 -BSA_min_21 MULTI 2 1567.5935 3133.1724 1567.5935 NaN 6 4 2 0.172353 -0.308906096124701 2.310203 1568.09361302362 0.394 10.567 0 54 84 -1 0 NaN 57971 0;23494.794921875;30599.8759765625;13361.8198242188;9004.201171875;0 0;25588.734375;8071.51318359375 0 -BSA_min_21 MULTI 2 456.71058 911.4066 456.71058 NaN 11 7 2 0.406602 -0.0526448715858123 0.647454 456.710338774063 0.386 16.159 0 48 93 -1 0 NaN 23818 0;4711.53125;13108.3647460938;21297.8188476563;17819.5205078125;16699.9443359375;3288.27514648438;5380.82275390625;0 14772.2509765625;6525.56787109375 1 77 0 -BSA_min_21 MULTI 2 550.25865 1098.5027 550.25865 NaN 22 12 3 0.502748 -0.0425634221746805 0.367181 550.258394343033 0.422 26.423 0 31 99 -1 0 NaN 107570 0;4643.47412109375;4592.63647460938;4541.798828125;21862.3623046875;55219.3120117188;80071.35546875;103889.858398438;57124.7939453125;29912.9409179688;8916.294921875;7029.47265625;0;0 62602.53515625;29702.083984375;11585.2392578125 1 61 0 -BSA_min_21 MULTI 3 665.00113 1991.9815 665.00113 NaN 11 6 3 0.981546 0.0252347540629216 0.529923 665.335707193712 0.434 14.518 0 48 89 -1 0 NaN 33258 0;3753.02685546875;3975.67041015625;20627.3369140625;24760.2768554688;28317.37890625;0;0 9644.1669921875;10446.5087890625;9369.4990234375 0 -BSA_min_21 MULTI 6 676.96432 4055.7423 676.96432 NaN 11 6 3 0.742258 -0.163383438486562 0.960821 677.298427466014 0.497 14.039 0 66 99 -1 0 NaN 68402 0;13149.7255859375;25373.9799804688;13604.1547851563;8926.681640625;22128.2084960938;0;0 0;9688.3759765625;16391.380859375;10446.923828125 0 -BSA_min_21 MULTI 4 815.34391 3257.3465 815.34391 NaN 5 3 2 0.346515 -0.191864242299744 1.43705 815.5940499508 0.415 8.451 0 60 84 -1 0 NaN 23651 0;6311.22607421875;8754.49487304688;8480.1240234375;0 0;6311.22607421875;4435.33447265625 0 -BSA_min_21 MULTI 1 890.51147 889.50419 890.51147 NaN 12 8 2 0.504193 0.0550214816486232 0.764025 890.511309054055 0.422 17.997 0 48 99 -1 0 NaN 32505 0;4910.841796875;17542.1821289063;16590.4404296875;29066.1064453125;23066.7353515625;9504.298828125;4884.37158203125;4831.18212890625;0 18355.962890625;10710.1435546875 0 -BSA_min_21 MULTI 3 987.56398 2959.6701 987.56398 NaN 9 7 2 0.67011 0.268662155433049 2.542496 988.232455202599 0.458 16.47 0 43 89 -1 0 NaN 28145 0;4842.390625;4339.55151367188;8024.91748046875;10535.5922851563;11118.5971679688;5135.18603515625;0;0 0;6473.9736328125;7065.58837890625 0 -BSA_min_21 MULTI 2 695.34262 1388.6707 695.34262 NaN 11 6 2 0.670679 -0.00810984752592958 0.76266 695.342847214244 0.406 14.211 0 54 93 8 TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ CON__Q0IIK2;CON__Q29443 0 38250 0;14984.2358398438;29819.1083984375;29084.7392578125;25871.509765625;17139.4765625;6280.5986328125;0 17183.125;13010.5595703125 1 70 0 -BSA_min_21 MULTI 2 890.35243 1778.6903 890.35243 NaN 16 7 3 0.690312 -0.167885838607617 0.841325 890.352365247965 0.422 16.162 0 60 99 -1 0 NaN 28853 0;10696.7241210938;25284.486328125;13905.8645019531;22343.8203125;11726.0463867188;10063.2033691406;4123.5986328125;0 10463.986328125;10160.248046875;4660.251953125 0 -BSA_min_21 MULTI 2 537.81687 1073.6192 537.81687 NaN 6 5 2 0.619187 0.0853225642406414 0.860704 537.816942841498 0.513 11.923 0 72 99 -1 0 NaN 15484 0;4765.35791015625;13641.2705078125;13395.4333496094;6628.81237792969;0;0 9669.9306640625;4510.712890625 0 -BSA_min_21 MULTI 2 751.81139 1501.6082 751.81139 NaN 9 6 2 0.608221 -0.122518328230854 0.939743 751.811796193494 0.492 14.039 0 66 99 -1 0 NaN 18992 0;5184.91064453125;10462.5234375;14045.6796875;9880.0263671875;5745.662109375;6069.99755859375;0 9001.66015625;5044.01953125 0 -BSA_min_21 MULTI 2 777.83075 1553.647 777.83075 NaN 10 7 2 0.646956 -0.107721302862501 0.523944 777.830735936543 0.471 16.049 0 54 99 0 DDPHACYSTVFDK 13 Unmodified _DDPHACYSTVFDK_ bsa;CON__P02769 0 32419 0;4814.0185546875;6059.36767578125;13234.7290039063;23648.78515625;21568.6884765625;13700.8950195313;0;0 14602.341796875;11081.0283203125 1 82 0 -BSA_min_21 MULTI 5 812.15609 4055.7441 812.15609 NaN 18 9 3 0.744064 -0.161577885562565 0.654153 812.356669084966 0.443 20.226 0 48 99 -1 0 NaN 49033 0;3445.51831054688;10195.0257568359;31522.841796875;29937.0932617188;25202.1640625;32384.310546875;23656.8525390625;6848.81201171875;0;0 0;16944.533203125;16791.10546875;9578.814453125 0 -BSA_min_21 MULTI 7 823.33076 5756.2644 823.33076 NaN 4 2 2 0.264359 -0.423522311275519 1.392371 823.760716101772 0.508 5.758 0 78 93 -1 0 NaN 25739 0;9439.15673828125;9841.84521484375;0 0;0;5113.29345703125;5769.67529296875 0 -BSA_min_21 MULTI 4 839.87032 3355.4522 839.87032 NaN 18 8 3 0.452161 -0.131346675770146 0.91301 840.120432111727 0.379 18.278 0 54 99 -1 0 NaN 53610 0;27595.84375;25173.5361328125;27216.892578125;21856.4345703125;20404.1889648438;18941.0786132813;6435.38842773438;0;0 0;17069.474609375;10947.2333984375;9059.63671875 0 -BSA_min_21 MULTI 2 843.37389 1684.7332 843.37389 NaN 16 5 4 0.733233 -0.0817443801904574 1.208973 843.374714279736 0.523 11.923 0 72 99 10 YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ CON__P02676 2.29958343542733 36308 0;19521.2788085938;18787.2817382813;35016.6455078125;20731.771484375;13503.7587890625;0 11023.345703125;10235.505859375;8751.0673828125;5006.7265625 1 92 1 -BSA_min_21 MULTI 2 430.2374 858.46024 430.2374 NaN 8 5 2 0.460239 0.0253472341734096 2.123673 430.236681252315 0.499 11.923 0 72 99 -1 0 NaN 11412 0;7067.99633789063;7718.81420898438;10310.3842773438;4820.31787109375;3255.27319335938;0 7577.419921875;4135.41796875 0 -BSA_min_21 MULTI 2 461.26081 920.50706 461.26081 NaN 8 5 2 0.507064 0.0436304272081998 0.41799 461.260747837569 0.53 11.923 0 72 99 -1 0 NaN 29551 0;9416.3076171875;20351.1962890625;15002.3862304688;26424.2915039063;15317.1875;0 19055.490234375;8401.8173828125 2 91;85 0;1 -BSA_min_21 MULTI 3 463.89686 1388.6688 463.89686 NaN 18 9 3 0.668755 -0.0100322521232101 0.58923 463.896829521798 0.422 20.226 0 48 99 7 TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ CON__Q0IIK2;CON__Q29443 2.86688527480472 99326 0;3691.8779296875;8363.6103515625;35855.0556640625;91369.7094726563;63194.5659179688;44804.7329101563;33870.9016113281;7351.9912109375;4699.16845703125;0 51193.3359375;32238.69921875;7937.67431640625 2 67;98 0;0 -BSA_min_21 MULTI 3 481.28091 1440.8209 481.28091 NaN 12 8 2 0.820902 0.118124598950317 0.682889 481.280974343372 0.422 18.278 0 54 99 -1 0 NaN 31820 0;4821.37646484375;6202.63916015625;23929.1845703125;17502.1655273438;13972.8552246094;11608.65625;3061.45141601563;4134.48291015625;0 15056.5234375;8872.6611328125 1 83 0 -BSA_min_21 MULTI 3 508.58654 1522.7378 508.58654 NaN 16 9 2 0.737798 -0.00266111302016725 0.37044 508.586455964423 0.436 20.226 0 48 99 -1 0 NaN 43197 0;3188.56469726563;12270.4814453125;30610.5615234375;31947.265625;36172.091796875;24363.2895507813;6752.63793945313;11374.64453125;5210.6572265625;0 23982.154296875;17929.1484375 1 73 0 -BSA_min_21 MULTI 3 518.89005 1553.6483 518.89005 NaN 10 6 2 0.648329 -0.106349495088807 2.163813 519.225386768445 0.489 13.933 0 60 99 -1 0 NaN 34132 0;4703.87841796875;9386.591796875;24898.04296875;23283.0537109375;22381.3276367188;11687.8979492188;0 14482.16796875;14514.39453125 0 -BSA_min_21 MULTI 2 559.7693 1117.524 559.7693 NaN 9 5 2 0.524044 -0.0300174134833924 1.58561 559.768801103529 0.538 11.923 0 72 99 -1 0 NaN 17843 0;10637.431640625;8693.818359375;14568.1103515625;15280.1772460938;5140.7861328125;0 11079.158203125;5793.765625 0 -BSA_min_21 MULTI 2 585.7691 1169.5236 585.7691 NaN 5 3 2 0.523646 -0.0543346692820705 1.749054 585.768767666226 0.547 7.711 0 84 99 -1 0 NaN 17919 0;10778.6171875;15199.0869140625;5375.859375;0 9397.6259765625;5801.4609375 0 -BSA_min_21 MULTI 2 736.29468 1470.5748 736.29468 NaN 7 4 2 0.574814 -0.141649943180482 0.716866 736.295043343221 0.547 9.825 0 78 99 -1 0 NaN 24544 0;9353.02294921875;15133.7646484375;18457.6469726563;9558.5673828125;0 11030.4052734375;7427.24169921875 0 -BSA_min_21 MULTI 1 400.22054 399.21327 400.22054 NaN 27 15 2 0.213268 -0.0103697768395818 3.726372 400.218150126271 0.525 32.798 0 13 99 -1 0 NaN 24628 0;9845.28271484375;10545.1369628906;10123.3044433594;10455.1870117188;9211.16625976563;8229.83984375;9206.7509765625;14777.1674804688;16875.1064453125;19460.97265625;13601.1586914063;13079.1025390625;16388.0617675781;10384.5908203125;0;0 16675.02734375;9548.97265625 0 -BSA_min_21 MULTI 2 428.77207 855.5296 428.77207 NaN 13 11 2 0.529595 0.0960516883171749 0.544283 428.772035034046 0.575 24.293 0 37 99 -1 0 NaN 30164 0;3511.56225585938;3825.44128417969;4139.3203125;5772.07836914063;7404.83642578125;13386.0244140625;8534.283203125;12096.677734375;19927.8129882813;6643.73095703125;6323.3876953125;0 20928.9609375;6643.73095703125 0 -BSA_min_21 MULTI 1 429.25182 428.24454 429.25182 NaN 20 17 2 0.244541 0.00754863192207722 1.029627 429.252563403712 0.56 36.88 0 1 99 -1 0 NaN 21907 0;4018.09741210938;4068.11657714844;4118.1357421875;9739.4833984375;6492.57470703125;11252.6904296875;10463.8779296875;12103.1279296875;10009.9326171875;13620.02734375;16490.888671875;12954.4306640625;15860.1767578125;11368.5771484375;18160.1590576172;19023.6843261719;0;0 17758.0390625;4103.048828125 0 -BSA_min_21 MULTI 2 461.74767 921.4808 461.74767 NaN 14 6 3 0.480796 0.0169143842105086 0.655256 461.747684636513 0.529 14.039 0 66 99 -1 0 NaN 43020 0;3919.46044921875;29991.630859375;44367.826171875;38897.6511230469;42091.376953125;25730.25;0 30971.01171875;13682.25390625;3505.40209960938 0 -BSA_min_21 MULTI 3 472.89075 1415.6504 472.89075 NaN 7 3 3 0.65043 -0.0407693455435947 0.632354 472.89081479184 0.584 7.711 0 84 99 -1 0 NaN 43845 0;5292.92138671875;19056.7224121094;40332.6684570313;0 19971.669921875;12813.8125;7547.18603515625 0 -BSA_min_21 MULTI 2 532.80294 1063.5913 532.80294 NaN 19 14 2 0.59133 0.0620782322844207 0.89098 532.802620518844 0.547 30.736 0 19 99 -1 0 NaN 25482 0;11658.3759765625;6371.7177734375;12925.6611328125;4947.52490234375;7325.11962890625;8809.7978515625;6300.15234375;5883.5234375;5946.2607421875;10242.828125;8520.94458007813;10986.2182617188;22045.3203125;21107.0229492188;0 16419.4296875;5625.890625 0 -BSA_min_21 MULTI 3 542.26956 1623.7869 542.26956 NaN 5 4 2 0.786864 -7.83552438861079E-05 0.784806 542.604027738255 0.584 9.825 0 78 99 -1 0 NaN 28086 0;2926.89282226563;4581.49865722656;11609.3940429688;8360.6865234375;0 8360.6865234375;11886.85546875 0 -BSA_min_21 MULTI 1 547.29498 546.28771 547.29498 NaN 6 4 2 0.287707 -0.00358565330816418 7.988923 547.298585048409 0.561 9.825 0 78 99 -1 0 NaN 11769 0;4716.59130859375;8972.32543945313;13359.6187744141;5820.453125;0 8671.9052734375;5404.3056640625 0 -BSA_min_21 MULTI 3 559.24853 1674.7238 559.24853 NaN 18 7 3 0.723758 -0.0866147410481517 0.554233 559.248698321496 0.508 16.162 0 60 99 -1 0 NaN 72140 0;11609.7485351563;18951.6411132813;42331.943359375;64517.6064453125;62426.8544921875;60428.4833984375;43004.3818359375;0 32104.572265625;26293.126953125;10454.2763671875 1 81 0 -BSA_min_21 MULTI 3 562.58402 1684.7302 562.58402 NaN 23 7 4 0.73023 -0.0847458212112997 0.962383 562.584772670959 0.5 16.162 0 60 99 9 YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ CON__P02676 0 78017 0;5475.34423828125;23366.1633300781;62110.6728515625;75243.3842773438;58874.4975585938;53664.9799804688;34079.66015625;0 29231.140625;23320.72265625;17257.232421875;6504.615234375 1 80 0 -BSA_min_21 MULTI 2 561.23974 1120.4649 561.23974 NaN 26 11 3 0.46493 -0.0904842882562207 0.46976 561.239571853106 0.559 24.293 0 37 99 -1 0 NaN 158810 0;9230.478515625;24284.412109375;37028.34375;38434.8486328125;28997.6025390625;28687.5771484375;53332.8349609375;102954.216796875;119394.01171875;153369.65625;140399.233398438;0 105331.609375;43806.62109375;9102.0419921875 1 51 0 -BSA_min_21 MULTI 2 568.79013 1135.5657 568.79013 NaN 5 3 2 0.565704 0.00334394678270655 0.615493 568.790191379726 0.547 7.711 0 84 99 -1 0 NaN 15135 0;5142.3740234375;12837.9770507813;9945.671875;0 7011.41748046875;5826.5595703125 0 -BSA_min_21 MULTI 7 570.45938 3986.1647 570.45938 NaN 5 4 2 0.164747 0.291111249103778 1.2616 570.745515761694 0.528 9.825 0 78 99 -1 0 NaN 26052 0;4088.34912109375;4003.96008300781;11493.7145996094;6710.23583984375;0 0;0;7574.1435546875;4088.34912109375 0 -BSA_min_21 MULTI 3 574.89513 1721.6636 574.89513 NaN 13 9 2 0.663562 -0.168403421289895 0.463748 574.895034712069 0.584 20.226 0 48 99 -1 0 NaN 40097 0;4399.6064453125;4485.24633789063;4570.88623046875;11549.9523925781;17705.712890625;15798.2470703125;19582.7353515625;24590.3408203125;0;0 16626.986328125;11371.765625 1 97 0 -BSA_min_21 MULTI 3 589.22449 1764.6516 589.22449 NaN 11 3 4 0.651639 -0.200100359993939 0.897766 589.224697893425 0.584 7.711 0 84 99 -1 0 NaN 757960 0;15533.0581054688;99619.0478515625;729715.87890625;0 310935.65625;245177.34375;124551.1015625;49051.77734375 1 94 0 -BSA_min_21 MULTI 3 614.63631 1840.8871 614.63631 NaN 5 4 2 0.887089 0.00028117336592004 0.694664 614.970769865097 0.566 9.825 0 78 99 -1 0 NaN 33552 0;4443.35693359375;4337.31420898438;15501.232421875;9923.19921875;0 11269.9609375;12581.9287109375 0 -BSA_min_21 MULTI 2 639.30668 1276.5988 639.30668 NaN 6 5 2 0.598809 -0.028426707325707 1.554277 639.307077797849 0.584 11.923 0 72 99 -1 0 NaN 15123 0;3943.39819335938;4584.02746582031;5224.65673828125;8266.45239257813;4789.61279296875;0 7565.39697265625;4789.61279296875 0 -BSA_min_21 MULTI 5 641.89233 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0.207342 0.0926463542127749 3.702786 753.210531053277 0.211 10.434 0 25 55 -1 0 NaN 152260 0;66222.890625;44842.9091796875;34975.33203125;0;0 0;0;24825.796875;46403.24609375 0 -BSA_min_22 MULTI 6 754.09627 4518.534 754.09627 NaN 5 3 2 0.533961 0.415435561820232 3.546022 754.596940909706 0.139 8.313 0 7 31 -1 0 NaN 263840 0;17623.009765625;70646.830078125;114757.2265625;0 0;0;49078.671875;65678.5546875 0 -BSA_min_22 MULTI 6 754.33588 4519.9716 754.33588 NaN 8 4 2 0.971603 -0.14758424259071 3.057309 754.670395023786 0.147 10.388 0 7 37 -1 0 NaN 223200 0;47035.203125;64701.248046875;74941.560546875;97077.58984375;0 0;0;73611.8828125;47540.15625 0 -BSA_min_22 MULTI 5 753.73534 3763.6403 753.73534 NaN 13 7 2 0.640297 -0.130977265439924 2.901887 754.136522037201 0.104 16.629 0 7 55 -1 0 NaN 210980 0;48657.466796875;102103.2421875;74521.908203125;58563.5458984375;69115.72265625;51048.6796875;19616.310546875;0 0;50278.30078125;51824.94140625 0 -BSA_min_22 MULTI 4 753.01843 3008.0446 753.01843 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5 3 2 0.706944 -0.0266014506394185 1.116965 754.861162599647 0.126 8.399 0 13 37 -1 0 NaN 77766 0;48396.814453125;57513.1171875;15002.5712890625;0 36745.04296875;22372.982421875 0 -BSA_min_22 MULTI 1 753.44013 752.43286 753.44013 NaN 9 7 2 0.432857 0.0467378273806389 4.884538 753.442815548408 0.183 15.654 0 19 64 -1 0 NaN 75951 0;49978.73046875;38107.4765625;42056.3505859375;40827.26171875;46567.517578125;22004.12890625;0;0 49978.73046875;22752.86328125 0 -BSA_min_22 MULTI 1 754.15544 753.14816 754.15544 NaN 5 4 2 0.148164 -0.238284508768061 4.644499 754.157432765063 0.19 10.458 0 13 43 -1 0 NaN 79708 0;35407.5986328125;60841.779296875;47175.099609375;0;0 52450.87109375;18942.451171875 0 -BSA_min_22 MULTI 5 754.89543 3769.4408 754.89543 NaN 5 3 2 0.440753 -0.33318949992281 2.060923 755.096141335447 0.128 8.313 0 7 31 -1 0 NaN 218830 0;36858.6552734375;55413.4765625;50807.91015625;0 0;50807.91015625;24140.568359375 0 -BSA_min_22 MULTI 5 754.91212 3769.5242 754.91212 NaN 5 3 2 0.524233 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4 0.516882 -0.238196243526545 0.600219 778.265648499979 0.147 16.629 0 7 55 -1 0 NaN 200000 0;56699.904296875;126883.7265625;184922.06640625;194316.93359375;117740.697265625;101444.3671875;97981.13671875;0 76793.1875;67645.9375;39678.984375;30990.1171875 1 46 1 -BSA_min_22 MULTI 3 1034.0746 3099.202 1034.0746 NaN 10 4 3 0.201996 -0.263636666679304 1.694281 1034.40864780847 0.173 10.458 0 13 43 -1 0 NaN 127340 0;56871.8076171875;80489.30859375;78763.25;19008.9609375;0 20584.54296875;52583.7734375;33715.71484375 0 -BSA_min_22 MULTI 3 1502.9485 4505.8236 1502.9485 NaN 37 17 5 0.823572 -0.289106766048462 0.317693 1503.61736209212 0.143 30.994 0 1 88 -1 0 NaN 2138700 0;39741.40234375;370011.5234375;1332388.71484375;1775166.484375;1572272.5078125;1058793.265625;843039.640625;514232.46875;449102.65625;250452.171875;134691.421875;110449.390625;95395.53125;71554.28125;48676.41015625;23578.4453125;28667.46484375;0 94583.3203125;106556.1796875;1468584.25;86431.1640625;54688.3984375 0 -BSA_min_22 MULTI 1 1504.6176 1503.6103 1504.6176 NaN 33 14 4 0.610308 -0.121352523233554 0.469209 1504.61879132764 0.14 27.096 0 1 78 -1 0 NaN 1043500 0;21235.9140625;242876.310546875;760748.522460938;971003.022949219;721831.3046875;575023.37890625;454712.28515625;241290.298828125;255479.849609375;90983.3984375;79441.75;61347.23046875;43408.97265625;40066.3828125;0 646088.4375;226403.625;76386.78125;27881.375 0 -BSA_min_22 MULTI 2 1550.1072 3098.1998 1550.1072 NaN 8 5 2 0.199836 -0.265335892026997 1.016894 1551.11000166413 0.183 12.447 0 7 43 -1 0 NaN 126970 0;38215.33203125;39421.8232421875;68306.849609375;60513.48828125;0;0 0;26317.271484375;45895.40234375 0 -BSA_min_22 MULTI 3 509.52841 1525.5634 509.52841 NaN 24 10 3 0.563411 -0.178348191344185 0.531457 509.528337177329 0.191 21.624 0 1 64 -1 0 NaN 278380 0;31722.564453125;171973.423828125;240529.6328125;207823.712890625;251616.36328125;227204.0703125;174553.34375;86944.669921875;42738.10546875;23215.798828125;0 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NaN 80174 0;16131.2529296875;44351.4853515625;36766.107421875;10285.3740234375;0;0 0;29598.9140625;18895.35546875 0 -BSA_min_22 MULTI 3 396.18101 1185.5212 396.18101 NaN 9 6 2 0.521214 -0.0641259098283626 4.285599 396.180627519468 0.508 7.696 0 83 97 -1 0 NaN 102000 0;85483.701171875;62478.69140625;62284.318359375;27314.513671875;14704.408203125;14302.74609375;0 58254.796875;29824.701171875 0 -BSA_min_22 MULTI 5 396.42719 1977.0996 396.42719 NaN 5 3 2 0.099553 0.150086848114825 3.840765 396.628216853363 0.538 4.059 0 88 97 -1 0 NaN 84493 0;54163.6015625;44893.0126953125;15279.826171875;0 35447.1640625;36108.23046875 0 -BSA_min_22 MULTI 2 510.29665 1018.5787 510.29665 NaN 21 15 2 0.578741 0.0701949858739681 0.533036 510.296610066115 0.346 22.026 0 43 97 -1 0 NaN 114180 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788.34346 395.17901 NaN 7 5 2 0.34346 -0.0591783662139278 1.720921 395.178794950006 0.536 6.3 0 86 97 -1 0 NaN 85885 0;42170.07421875;21571.521484375;11811.5771484375;78114.77734375;52669.841796875;0 44613.23828125;42170.07421875 0 -BSA_min_22 MULTI 6 394.35462 2360.0841 394.35462 NaN 9 6 2 0.084076 -0.0415622487748806 1.656314 394.355035014556 0.529 7.696 0 83 97 -1 0 NaN 145380 0;23811.271484375;44219.748046875;83211.83203125;57740.4736328125;45144.0283203125;0;0 44984.4140625;38227.41796875 0 -BSA_min_22 MULTI 5 394.62077 1968.0675 394.62077 NaN 7 4 2 0.067481 0.122169785848428 3.451419 394.619908888737 0.574 5.366 0 88 97 -1 0 NaN 57342 0;36697.24609375;36574.1748046875;33833.94140625;10938.0380859375;0 26323.1875;15904.466796875 0 -BSA_min_22 MULTI 6 394.79284 2362.7134 394.79284 NaN 4 2 2 0.713396 -0.413451699263533 3.484713 394.960378757102 0.571 3.252 0 94 97 -1 0 NaN 59641 0;35714.6220703125;34136.5810546875;0 21375.013671875;21946.1875 0 -BSA_min_22 MULTI 6 396.36698 2372.1582 396.36698 NaN 5 4 2 0.158204 0.0270115120679293 3.052035 396.53486682173 0.569 5.366 0 88 97 -1 0 NaN 62946 0;19423.951171875;20928.62890625;34821.501953125;16008.140625;0 0;22433.306640625;16008.140625 0 -BSA_min_22 MULTI 2 407.21785 812.42114 407.21785 NaN 29 15 2 0.421141 0.00742739700649508 0.319893 407.217746559828 0.33 22.026 0 43 97 -1 0 NaN 256830 0;88181.96875;203212.77734375;233593.6953125;105699.568359375;139197.50390625;198719.33203125;157507.73046875;153718.84765625;167023.12890625;177555.671875;137224.74609375;122649.591796875;117352.8828125;151844.3046875;73324.1484375;0 179390.359375;54203.3359375 0 -BSA_min_22 MULTI 1 409.18279 408.17551 409.18279 NaN 35 18 2 0.175512 -0.0522488186585406 0.307568 409.182724161221 0.454 28.278 0 25 97 -1 0 NaN 348780 0;40699.9765625;120493.830078125;210751.83984375;274620.0234375;286479.189453125;318066.169921875;274322.8671875;208629.033203125;273289.54296875;320541.349609375;338470.185546875;313553.4296875;320306.62890625;325689.08984375;283573.38671875;195417.263671875;190669.701171875;157216.859375;0 308331.25;51260.4296875 0 -BSA_min_22 MULTI 2 434.24607 866.4776 434.24607 NaN 45 16 3 0.477597 0.0390172629204244 0.222918 434.245931850641 0.36 24.085 0 37 97 -1 0 NaN 1029900 0;28792.765625;512310.07421875;858078.921875;1010557.40234375;849914.62109375;672136.48828125;825433.596679688;1058252.75195313;859315.69921875;786705.6953125;786463.6875;699367.802734375;615181.751953125;527729.484375;531373.95703125;374983.8671875;0 700707;345011.40625;60439.30859375 1 51 0 -BSA_min_22 MULTI 3 464.91197 1391.7141 464.91197 NaN 19 12 2 0.714088 0.0338994885291868 0.535325 464.911857522421 0.442 16.302 0 58 97 -1 0 NaN 166420 0;23174.48828125;22471.3310546875;41686.70703125;88018.96484375;99766.2431640625;46414.375;39733.4521484375;43711.826171875;49370.28125;34165.89453125;28671.37890625;0;0 71904.0078125;36476.48046875 0 -BSA_min_22 MULTI 2 511.72286 1021.4312 511.72286 NaN 31 17 2 0.431169 -0.0786889105822866 0.285038 511.722761160908 0.388 26.16 0 31 97 -1 0 NaN 149390 0;22896.681640625;51630.0087890625;68333.9672851563;112475.67578125;93380.689453125;119309.02734375;97760.390625;123745.390625;131192.7578125;108902.572265625;103449.8984375;75769.109375;84615.2734375;68189.5576171875;27442.548828125;28536.82421875;28063.216796875;0 97697.7265625;50148.8046875 1 71 0 -BSA_min_22 MULTI 2 519.30206 1036.5896 519.30206 NaN 30 15 2 0.589576 0.0727448239917976 0.266256 519.301934274464 0.51 22.026 0 43 97 -1 0 NaN 271630 0;102762.193359375;168563.234375;130819.09765625;168245.984375;169478.1796875;145993.03125;152722.578125;139004.861328125;209415.2265625;211488.734375;234997.84375;140468.0625;153223.6796875;142933.31640625;134030.23046875;0 142474.34375;92523.5 1 80 0 -BSA_min_22 MULTI 2 531.24903 1060.4835 531.24903 NaN 12 7 2 0.483503 -0.0443192894431377 0.325591 531.248903334345 0.578 9.264 0 78 97 -1 0 NaN 279830 0;47950.9140625;20000.748046875;107585.68359375;168887.6015625;161569.630859375;235012.39453125;242095.1796875;0 198092.765625;45155.94140625 0 -BSA_min_22 MULTI 2 541.29698 1080.5794 541.29698 NaN 47 16 3 0.579407 0.0423402505271042 0.200256 541.296818756211 0.374 24.085 0 37 97 -1 0 NaN 1070300 0;38205.2255859375;395980.56640625;991394.625;835333.52734375;895118.7578125;906878.53125;1033654.1796875;887381.65625;843931.640625;752053.8515625;727672.99609375;774485.40625;689915.30859375;627247.87109375;611177.7578125;416096.1015625;0 645140;311439.5625;92924.78125 1 53 0 -BSA_min_22 MULTI 1 577.31887 576.31159 577.31887 NaN 45 16 3 0.311593 0.00648934573484894 0.252288 577.318713430678 0.379 24.085 0 37 97 -1 0 NaN 2324800 0;53193.15234375;701385.671875;1737922.890625;2060931.046875;2263486.74609375;2304745.53710938;2148930.71484375;2221663.828125;1949454.72265625;1552872.60351563;1517583.37890625;1410543.75;1362429.02734375;1137893.83398438;1186104.28125;1193307.02148438;0 1856537.125;446279.5625;81883.171875 1 98 0 -BSA_min_22 MULTI 3 583.89166 1748.6532 583.89166 NaN 52 16 4 0.653151 -0.191229500204599 0.342299 583.891878608632 0.422 24.085 0 37 97 1 ECCHGDLLECADDR 14 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 4.06002529511453 339840 0;27797.912109375;92330.900390625;233491.7578125;262263.140625;181880.282226563;231829.826171875;195731.2734375;217164.96484375;212375.828125;238661.994140625;286347.890625;326211.541992188;319700.193359375;277201.12109375;286583.703125;119216.8125;0 157588.21875;153296.796875;57862.37109375;34291.34765625 2 67;60 0;1 -BSA_min_22 MULTI 2 586.33098 1170.6474 586.33098 NaN 26 14 2 0.647408 0.0689099210378572 0.385013 586.33081214885 0.448 19.923 0 49 97 -1 0 NaN 157310 0;93916.42578125;142749.44921875;111537.95703125;117759.671875;93342.998046875;133433.13671875;105329.82421875;135050.84375;106908.1953125;136979.57421875;95694.009765625;91431.80859375;71412.796875;52661.63671875;0 98401.9375;65373.234375 2 89;85 0;1 -BSA_min_22 MULTI 3 594.55511 1780.6435 594.55511 NaN 19 6 5 0.64349 -0.21560641153178 0.560041 594.555357146544 0.581 7.696 0 83 97 -1 0 NaN 542940 0;17213.896484375;58471.5693359375;145675.891601563;233175.663085938;405884.20703125;361266.475585938;0 228806;175659.90625;79580.5234375;36795.04296875;16584.22265625 1 92 0 -BSA_min_22 MULTI 2 600.79954 1199.5845 600.79954 NaN 17 11 2 0.584528 -0.00728053487841862 0.37939 600.799418332352 0.547 14.735 0 64 97 -1 0 NaN 95103 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0.494959 -0.108768599874566 0.228764 613.754665239823 0.533 26.16 0 31 97 -1 0 NaN 111410 0;22298.64453125;35155.958984375;48013.2734375;21154.046875;54927.171875;51363.40625;41484.09765625;22899.69140625;57648.484375;85760.65234375;79020.962890625;65330.33984375;69437.86328125;86418.02734375;63245.765625;81840.462890625;28405.654296875;0 63568.62109375;38078.11328125 1 95 1 -BSA_min_22 MULTI 2 625.28648 1248.5584 625.28648 NaN 11 6 2 0.558402 -0.0559352192326514 0.667811 625.286352990463 0.566 7.696 0 83 97 -1 0 NaN 123400 0;18385.505859375;41526.7109375;46060.171875;40303.4814453125;101866.79296875;77373.560546875;0 76480.4453125;31413.462890625 0 -BSA_min_22 MULTI 1 626.36184 625.35457 626.36184 NaN 10 6 2 0.354566 0.0269027179442674 0.536227 626.361698762163 0.582 7.696 0 83 97 -1 0 NaN 235320 0;16690.849609375;19621.6796875;69093.66015625;115249.064453125;170464.05078125;220045.48046875;0 174776.375;45269.10546875 0 -BSA_min_22 MULTI 2 675.82139 1349.6282 675.82139 NaN 17 8 3 0.628224 -0.0326047048242799 0.265918 675.821216466171 0.573 10.862 0 74 97 -1 0 NaN 295520 0;24836.97265625;29765.083984375;66150.740234375;107767.32421875;152286.74609375;219252.08203125;243068.294921875;273165.013671875;0 171891.953125;94927.4765625;30767.779296875 0 -BSA_min_22 MULTI 1 676.38758 675.38031 676.38758 NaN 43 16 3 0.380306 0.0296306052372302 0.233436 676.387381635866 0.374 24.085 0 37 97 -1 0 NaN 1100300 0;23953.6953125;308976.8984375;822445.87890625;978985.19140625;1069076.1640625;1087181.0390625;1083330.80859375;1064600.79492188;967271.58203125;760838.3828125;712827.775390625;711122.657226563;657815.7890625;639986.428710938;568138.3671875;498523.453125;0 816282.4375;246289.265625;56386.8359375 0 -BSA_min_22 MULTI 2 687.86486 1373.7152 687.86486 NaN 34 19 2 0.715161 0.043251617335045 0.408298 687.864771258339 0.45 30.39 0 19 97 -1 0 NaN 153820 0;17070.9765625;15239.01953125;37858.7900390625;49730.232421875;83999.640625;108620.02734375;78961.19921875;68455.525390625;103047.68359375;76193.4423828125;60915.087890625;103987.82421875;80639.453125;96846.3671875;59798.15625;50967.80859375;118319.59375;92429.69140625;0;0 80212.90625;56705.4921875 1 81 0 -BSA_min_22 MULTI 2 691.87178 1381.729 691.87178 NaN 27 17 2 0.729007 0.0534120610388982 0.643739 691.872041785377 0.504 26.16 0 31 97 -1 0 NaN 89423 0;31056.8515625;24916.55859375;42320.4921875;33702.22265625;30072.40234375;54384.478515625;39607.3984375;67881.76171875;70223.21484375;56608.279296875;67995.814453125;48903.1484375;61068.0712890625;78135.9296875;60122.98046875;34629.55859375;20974.099609375;0 45579.89453125;44678.484375 0 -BSA_min_22 MULTI 2 760.30996 1518.6054 760.30996 NaN 38 21 2 0.605373 -0.133185204643723 0.494963 760.310131649569 0.405 34.473 0 7 97 -1 0 NaN 207300 0;36578.73828125;35192.98046875;64308.9140625;105542.3984375;139310.45703125;114743.15234375;104284.55078125;173741.90625;124384.26171875;122811.6171875;118852.75390625;119179.0390625;95637.0078125;153314.75390625;109609.643554688;90966.337890625;97841.005859375;109332.62109375;95516.654296875;67384.787109375;43305.8515625;0 130571.7890625;63446.5625 0 -BSA_min_22 MULTI 2 771.36091 1540.7073 771.36091 NaN 4 2 2 0.707265 -0.0414607402663023 0.934804 771.862096841899 0.582 3.252 0 94 97 -1 0 NaN 90784 0;51686.912109375;66223.453125;0 30713.21875;35510.234375 0 -BSA_min_22 MULTI 1 784.34691 783.33963 784.34691 NaN 30 15 2 0.339634 -0.0607024155548288 2.253709 784.349756464299 0.383 22.026 0 43 97 -1 0 NaN 259480 0;70757.70703125;189261.94140625;222351.78515625;199627.3203125;236004.41796875;230515.21875;190031.2265625;175600.515625;145150.48046875;144838.58203125;131776.0390625;109370.369140625;100637.03515625;105928.84375;90421.66015625;0 176021.15625;68246.65625 0 -BSA_min_22 MULTI 1 794.64688 793.63961 794.64688 NaN 30 15 2 0.639606 0.2345314189688 2.099521 794.643543730692 0.384 22.026 0 43 97 -1 0 NaN 238400 0;75799.166015625;182819.57421875;205794.7265625;190388.55078125;216829.5625;232016.9453125;192153.88671875;159977.91015625;138327.91796875;133145.87890625;134100.47265625;98902.771484375;91682.572265625;94544.208984375;90000.30859375;0 154234.703125;77830.1171875 0 -BSA_min_22 MULTI 2 882.35364 1762.6927 882.35364 NaN 37 10 4 0.692728 -0.158110717070485 0.258722 882.3537934524 0.506 13.317 0 66 97 -1 0 NaN 589450 0;124034.1953125;163759.890625;282199.0859375;462152.302734375;567479.9140625;517910.6875;574728.921875;462919.96484375;487479.03125;390846.802734375;0 260553.25;218559.125;96019.7890625;50340.6796875 2 79;76 0;1 -BSA_min_22 MULTI 1 885.46037 884.4531 885.46037 NaN 30 15 2 0.453095 0.00624667122758638 0.223453 885.460184927629 0.523 22.026 0 43 97 -1 0 NaN 461250 0;113598.3125;268971.296875;273512.21875;327821.2734375;293932.546875;284912.0546875;317776.6875;276913.546875;282582.9375;309678.84375;315305.8359375;341380.8984375;412443.2890625;350983.1953125;333208.1015625;0 311737.5;106428.734375 0 -BSA_min_22 MULTI 2 891.32977 1780.645 891.32977 NaN 7 4 3 0.644993 -0.214103988484794 1.708541 891.330602133011 0.564 5.366 0 88 97 -1 0 NaN 108510 0;18189.900390625;36413.9580078125;95086.095703125;33709.892578125;0 54638.015625;26095.5859375;17093.90234375 0 -BSA_min_22 MULTI 1 998.47572 997.46844 998.47572 NaN 8 5 2 0.468444 -0.0303914675558872 0.989651 998.476134677568 0.575 6.3 0 86 97 -1 0 NaN 68746 0;24384.458984375;29209.26171875;59130.58984375;43881.052734375;60372.1484375;0 43851.453125;18626.490234375 0 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/evidence.txt --- a/test-data/two/combined/txt/evidence.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,11 +0,0 @@ -Sequence Length Modifications Modified sequence Oxidation (M) Probabilities Oxidation (M) Score Diffs Oxidation (M) Missed cleavages Proteins Leading proteins Leading razor protein Type Raw file Fraction Experiment MS/MS m/z Charge m/z Mass Resolution Uncalibrated - Calibrated m/z [ppm] Uncalibrated - Calibrated m/z [Da] Mass error [ppm] Mass error [Da] Uncalibrated mass error [ppm] Uncalibrated mass error [Da] Max intensity m/z 0 Retention time Retention length Calibrated retention time Calibrated retention time start Calibrated retention time finish Retention time calibration Match time difference Match m/z difference Match q-value Match score Number of data points Number of scans Number of isotopic peaks PIF Fraction of total spectrum Base peak fraction PEP MS/MS count MS/MS scan number Score Delta score Combinatorics Intensity Reverse Potential contaminant id Protein group IDs Peptide ID Mod. peptide ID MS/MS IDs Best MS/MS AIF MS/MS IDs Oxidation (M) site IDs -DDPHACYSTVFDK 13 Unmodified _DDPHACYSTVFDK_ 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_21 1 BSA_min_21.mzXML 777.835021972656 2 777.830105 1553.64566 NaN 0 0 0.83472 0.00064927 0.83472 0.00064927 777.830735936543 0.47149 0.26748 0.47149 0.29786 0.56534 0 10 7 2 0 0 0 0.0087938 1 82 0 0 1 32419 + 0 0 0 0 0 0 -ECCHGDLLECADDR 14 Unmodified _ECCHGDLLECADDR_ 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_22 2 BSA_min_22.mzXML 584.229736328125 3 583.892361 1748.65525 NaN 0 0 -1.2 -0.00070066 -1.2 -0.00070066 583.891878608632 0.42243 0.40142 0.42243 0.19137 0.59279 0 52 16 4 0 0 0 0.012255 2 60 4.06 4.06 1 339840 + 1 0 1 1 1;2 1 -ECCHGDLLECADDR 14 Unmodified _ECCHGDLLECADDR_ 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_22 2 BSA_min_22.mzXML 875.332336425781 2 875.334903 1748.65525 NaN 0 0 0.26945 0.00023586 0.26945 0.00023586 875.335151892134 0.508 0.18103 0.508 0.41176 0.59279 0 16 8 3 0 0 0 0.012255 1 90 3.6449 3.6449 1 145520 + 2 0 1 1 3 3 -GCTTTNSPSTPCQNCSR 17 Unmodified _GCTTTNSPSTPCQNCSR_ 0 0 CON__Q6IFU6 CON__Q6IFU6 CON__Q6IFU6 MSMS BSA_min_21 1 BSA_min_21.mzXML 964.384521484375 2 964.388198 1926.76184 NaN NaN NaN NaN NaN NaN NaN NaN 0.26375 1 0.26375 -0.23625 0.76375 0 0 0 0 0.016011 1 45 0 0 1 + 3 4 2 2 4 4 -LGQYTSPVAK 10 Unmodified _LGQYTSPVAK_ 0 0 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030 CON__P01030 MSMS BSA_min_21 1 BSA_min_21.mzXML 532.293029785156 2 532.292756 1062.57096 NaN NaN NaN NaN NaN NaN NaN NaN 0.057288 1 0.057288 -0.44271 0.55729 6.9389E-18 0 0 0 0.0074222 1 10 9.2141 9.2141 1 + 4 1 3 3 5 5 -TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ 0 0 CON__Q29443;CON__Q0IIK2 CON__Q29443 CON__Q29443 MULTI-MSMS BSA_min_21 1 BSA_min_21.mzXML 463.896636962891 3 463.896757 1388.66844 NaN 0 0 0.2251 0.00010442 0.2251 0.00010442 463.896829521798 0.42161 0.33709 0.42161 0.2654 0.60249 0 18 9 3 0 0 0 0.0053592 2 67 2.8669 2.8669 1 99326 + 5 3 4 4 6;7 6 -TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ 0 0 CON__Q29443;CON__Q0IIK2 CON__Q29443 CON__Q29443 MULTI-MSMS BSA_min_21 1 BSA_min_21.mzXML 695.341064453125 2 695.341498 1388.66844 NaN 0 0 1.6082 0.0011183 1.6082 0.0011183 695.342847214244 0.40624 0.23684 0.40624 0.29786 0.5347 -5.5511E-17 11 6 2 0 0 0 0.0053592 1 70 0 0 1 38250 + 6 3 4 4 8 8 -YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ 0 0 CON__P02676 CON__P02676 CON__P02676 MULTI-MSMS BSA_min_21 1 BSA_min_21.mzXML 562.586242675781 3 562.584073 1684.73039 NaN 0 0 -0.095012 -5.3452E-05 -0.095012 -5.3452E-05 562.584772670959 0.49991 0.26937 0.49991 0.33312 0.60249 0 23 7 4 0 0 0 0.012255 1 80 0 0 1 78017 + 7 2 5 5 9 9 -YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ 0 0 CON__P02676 CON__P02676 CON__P02676 MULTI-MSMS BSA_min_21 1 BSA_min_21.mzXML 843.877807617188 2 843.372472 1684.73039 NaN 0 0 1.6852 0.0014212 1.6852 0.0014212 843.374714279736 0.52265 0.19871 0.52265 0.40378 0.60249 0 16 5 4 0 0 0 0.012255 1 92 3.6449 3.6449 1 36308 + 8 2 5 5 10 10 -YICDNQDTISSK 12 Unmodified _YICDNQDTISSK_ 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MSMS BSA_min_21 1 BSA_min_21.mzXML 722.326232910156 2 722.324656 1442.63476 NaN NaN NaN NaN NaN NaN NaN NaN 0.25827 1 0.25827 -0.24173 0.75827 0 0 0 0 3.6003E-09 1 44 24.343 7.7115 1 + 9 0 6 6 11 11 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/modificationSpecificPeptides.txt --- a/test-data/two/combined/txt/modificationSpecificPeptides.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,8 +0,0 @@ -Sequence Modifications Mass Mass Fractional Part Protein Groups Proteins Unique (Groups) Unique (Proteins) Oxidation (M) Missed cleavages Fraction Average Fraction Std. Dev. Fraction 1 Fraction 2 Experiment BSA_min_21.mzXML Experiment BSA_min_22.mzXML Retention time Calibrated retention time Charges PEP MS/MS scan number Raw file Score Delta score Intensity Intensity BSA_min_21.mzXML Intensity BSA_min_22.mzXML Reverse Potential contaminant id Protein group IDs Peptide ID Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs MS/MS Count -DDPHACYSTVFDK Unmodified 1553.6457 0.64565776 0 CON__P02769;bsa yes no 0 0 1 0 1 1 0.47149 0.47149 2 0.0087938 82 BSA_min_21 0 0 32419 32419 0 + 0 0 0 0 0 0 1 -ECCHGDLLECADDR Unmodified 1748.6553 0.65525294 0 CON__P02769;bsa yes no 0 0 2 0 2 2 0.46522 0.46522 2;3 0.012255 60 BSA_min_22 4.06 4.06 485350 0 485350 + 1 0 1 1;2 1;2;3 1 3 -GCTTTNSPSTPCQNCSR Unmodified 1926.7618 0.76184328 4 CON__Q6IFU6 yes yes 0 0 1 0 1 1 0.26375 0.26375 2 0.016011 45 BSA_min_21 0 0 0 0 0 + 2 4 2 3 4 4 1 -LGQYTSPVAK Unmodified 1062.571 0.5709599 1 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 yes no 0 0 1 0 1 1 0.057288 0.057288 2 0.0074222 10 BSA_min_21 9.2141 9.2141 0 0 0 + 3 1 3 4 5 5 1 -TSDANINWNNLK Unmodified 1388.6684 0.66844211 3 CON__Q29443;CON__Q0IIK2 yes no 0 0 1 0 2 2 0.41393 0.41393 2;3 0.0053592 98 BSA_min_21 2.8669 2.8669 137580 137580 0 + 4 3 4 5;6 6;7;8 7 3 -YCGVPGEYWLGNDR Unmodified 1684.7304 0.73039044 2 CON__P02676 yes yes 0 0 1 0 2 2 0.51128 0.51128 2;3 0.012255 80 BSA_min_21 0 0 114330 114330 0 + 5 2 5 7;8 9;10 9 2 -YICDNQDTISSK Unmodified 1442.6348 0.63475872 0 CON__P02769;bsa yes no 0 0 1 0 1 1 0.25827 0.25827 2 3.6003E-09 44 BSA_min_21 24.343 7.7115 0 0 0 + 6 0 6 9 11 11 1 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/msms.txt --- a/test-data/two/combined/txt/msms.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,13 +0,0 @@ -Raw file Scan number Scan index Sequence Length Missed cleavages Modifications Modified sequence Oxidation (M) Probabilities Oxidation (M) Score Diffs Oxidation (M) Proteins Charge Fragmentation Mass analyzer Type Scan event number Isotope index m/z Mass Mass error [ppm] Mass error [Da] Simple mass error [ppm] Retention time PEP Score Delta score Score diff Localization prob Combinatorics PIF Fraction of total spectrum Base peak fraction Precursor Full ScanNumber Precursor Intensity Precursor Apex Fraction Precursor Apex Offset Precursor Apex Offset Time Matches Intensities Mass Deviations [Da] Mass Deviations [ppm] Masses Number of Matches Intensity coverage Peak coverage Neutral loss level ETD identification type Reverse All scores All sequences All modified sequences id Protein group IDs Peptide ID Mod. peptide ID Evidence ID Oxidation (M) site IDs -BSA_min_21 82 67 DDPHACYSTVFDK 13 0 Unmodified _DDPHACYSTVFDK_ 0 CON__P02769;bsa 2 CID FTMS MULTI-MSMS 4 0 777.83011 1553.6457 0.83472 0.00064927 NaN 0.48088 0.0087938 0 0 NaN NaN 1 0 0 0 78 14602.341796875 1 0 0 0 0 0 None Unknown 0 DDPHACYSTVFDK _DDPHACYSTVFDK_ 0 0 0 0 0 -BSA_min_22 60 48 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 CON__P02769;bsa 3 CID FTMS MULTI-MSMS 2 1 583.89236 1748.6553 -1.2 -0.00070066 NaN 0.34278 0.012255 4.06 4.06 NaN NaN 1 0 0 0 58 153296.796875 1 0 0 y2;b7 138.2;64.3 0.000875681750017066;0.0151950483749488 3.01808299667453;17.4197737863645 290.14501953125;872.287353515625 2 0.0345694906307557 0.016260162601626 None Unknown 4.06002529511453 ECCHGDLLECADDR _ECCHGDLLECADDR_ 1 0 1 1 1 -BSA_min_22 67 53 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 CON__P02769;bsa 3 CID FTMS MULTI-MSMS 1 0 583.89236 1748.6553 -1.2 -0.00070066 NaN 0.3858 0.012255 0 0 NaN NaN 1 0 0 0 66 93077.6484375 0.590638368628048 -6 0.16876 0 0 0 None Unknown 0 ECCHGDLLECADDR _ECCHGDLLECADDR_ 2 0 1 1 1 -BSA_min_22 90 70 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 CON__P02769;bsa 2 CID FTMS MULTI-MSMS 2 0 875.3349 1748.6553 0.26945 0.00023586 NaN 0.52328 0.012255 3.6449 3.6449 NaN NaN 1 0 0 0 88 65524.953125 1 0 0 y10 82.6 -0.0168735156998991 -14.5021701256686 1163.5166015625 1 0.0263469586281723 0.00862068965517241 None Unknown 3.64492303257886 ECCHGDLLECADDR _ECCHGDLLECADDR_ 3 0 1 1 2 -BSA_min_21 45 36 GCTTTNSPSTPCQNCSR 17 0 Unmodified _GCTTTNSPSTPCQNCSR_ 0 CON__Q6IFU6 2 CID FTMS MSMS 2 964.3882 1926.7618 NaN NaN NaN 0.26375 0.016011 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN 0 0 0 None Unknown 0 GCTTTNSPSTPCQNCSR _GCTTTNSPSTPCQNCSR_ 4 4 2 2 3 -BSA_min_21 10 7 LGQYTSPVAK 10 0 Unmodified _LGQYTSPVAK_ 0 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 2 CID FTMS MSMS 3 532.29276 1062.571 NaN NaN NaN 0.057288 0.0074222 9.2141 9.2141 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN y3;b2;b4 12.9;21.6;166.6 -0.00279849649376729;-0.00340676689998531;-0.00711106876252643 -8.82191072988591;-19.9090833143192;-15.3838714608204 317.221130371094;171.1162109375;462.241821289063 3 0.0308188417439214 0.0245901639344262 None Unknown 9.21405366890568;0;0 LGQYTSPVAK;AQYELIAQK;AQYEIIAQK _LGQYTSPVAK_;_AQYELIAQK_;_AQYEIIAQK_ 5 1 3 3 4 -BSA_min_21 67 54 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 CON__Q29443;CON__Q0IIK2 3 CID FTMS MULTI-MSMS 1 0 463.89676 1388.6684 0.2251 0.00010442 NaN 0.39389 0.0053592 0 0 NaN NaN 1 0 0 0 66 23524.845703125 0.459529453830584 -1 0.0348916666666667 0 0 0 None Unknown 0 TSDANINWNNLK _TSDANINWNNLK_ 6 3 4 4 5 -BSA_min_21 98 80 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 CON__Q29443;CON__Q0IIK2 3 CID FTMS MULTI-MSMS 5 1 463.89676 1388.6684 0.2251 0.00010442 NaN 0.57847 0.0053592 2.8669 2.8669 NaN NaN 1 0 0 0 93 7351.9912109375 0.14361227054852 4 NaN b9 5.8 -0.00485963613130025 -4.78099799382671 1016.44805908203 1 0.00268406539551173 0.00961538461538462 None Unknown 2.86688527480472 TSDANINWNNLK _TSDANINWNNLK_ 7 3 4 4 5 -BSA_min_21 70 57 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 CON__Q29443;CON__Q0IIK2 2 CID FTMS MULTI-MSMS 4 0 695.3415 1388.6684 1.6082 0.0011183 NaN 0.41019 0.0053592 0 0 NaN NaN 1 0 0 0 66 16808.548828125 0.978200928418143 -1 0.0348916666666667 0 0 0 None Unknown 0;0 TSDANINWNNLK;HVFAVDGAGEMLK _TSDANINWNNLK_;_HVFAVDGAGEM(ox)LK_ 8 3 4 4 6 -BSA_min_21 80 65 YCGVPGEYWLGNDR 14 0 Unmodified _YCGVPGEYWLGNDR_ 0 CON__P02676 3 CID FTMS MULTI-MSMS 2 0 562.58407 1684.7304 -0.095012 -5.3452E-05 NaN 0.46942 0.012255 0 0 NaN NaN 1 0 0 0 78 21744.55859375 0.743883342518387 -1 0.0342566666666667 0 0 0 None Unknown 0 YCGVPGEYWLGNDR _YCGVPGEYWLGNDR_ 9 2 5 5 7 -BSA_min_21 92 75 YCGVPGEYWLGNDR 14 0 Unmodified _YCGVPGEYWLGNDR_ 0 CON__P02676 2 CID FTMS MULTI-MSMS 3 1 843.37247 1684.7304 1.6852 0.0014212 NaN 0.54095 0.012255 3.6449 3.6449 NaN NaN 1 0 0 0 89 10235.505859375 1 0 0 y13 5.5 0.01796629868727 11.7993127121924 1522.65637207031 1 0.00360499788750048 0.00961538461538462 None Unknown 3.64492303257886 YCGVPGEYWLGNDR _YCGVPGEYWLGNDR_ 10 2 5 5 8 -BSA_min_21 44 35 YICDNQDTISSK 12 0 Unmodified _YICDNQDTISSK_ 0 CON__P02769;bsa 2 CID FTMS MSMS 1 722.32466 1442.6348 NaN NaN NaN 0.25827 3.6003E-09 24.343 7.7115 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN y3;y8;y9;y10;b9 300.5;246.4;476.9;729.7;28 -0.00453549397497;-0.0138762988750614;-0.0167184231250985;-0.0175643623499582;-0.0019145705750816 -14.1212848085697;-15.5485287132689;-16.594286035641;-15.0442644146915;-1.70415154482157 321.181396484375;892.450927734375;1007.48071289063;1167.51220703125;1123.47436523438 5 0.182617971514711 0.0357142857142857 None Unknown 24.3433433825462;16.6318347984703 YICDNQDTISSK;YICENQDSISSK _YICDNQDTISSK_;_YICENQDSISSK_ 11 0 6 6 9 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/msmsScans.txt --- a/test-data/two/combined/txt/msmsScans.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,160 +0,0 @@ -Raw file Scan number Retention time Ion injection time Total ion current Collision energy Summations Base peak intensity Elapsed time Identified MS/MS IDs Sequence Length Filtered peaks m/z Mass Charge Type Fragmentation Mass analyzer Parent intensity fraction Fraction of total spectrum Base peak fraction Precursor full scan number Precursor intensity Precursor apex fraction Precursor apex offset Precursor apex offset time Scan event number Modifications Modified sequence Proteins Score Fraction Experiment Intens Comp Factor CTCD Comp RawOvFtT AGC Fill Scan index MS scan index MS scan number -BSA_min_21 2 0.01221 -1 47150 35 0 0 -1 - -1 0 150 722.798704576355 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 0 0 1 -BSA_min_21 3 0.017623 -1 17297 35 0 0 -1 - -1 0 121 594.555969238281 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 1 0 1 -BSA_min_21 4 0.023405 -1 18183 35 0 0 -1 - -1 0 142 759.809204101563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 2 0 1 -BSA_min_21 5 0.029038 -1 16124 35 0 0 -1 - -1 0 116 487.732727050781 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 3 0 1 -BSA_min_21 6 0.034095 -1 16526 35 0 0 -1 - -1 0 113 372.19735409279 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 4 0 1 -BSA_min_21 8 0.04682 -1 65409 35 0 0 -1 - -1 0 122 472.250845646481 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 5 1 7 -BSA_min_21 9 0.051375 -1 13709 35 0 0 -1 - -1 0 114 891.331298828125 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 6 1 7 -BSA_min_21 10 0.057288 -1 8824.9 35 0 0 -1 + 5 LGQYTSPVAK 10 122 532.293029785156 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _LGQYTSPVAK_ CON__ENSEMBL:ENSBTAP00000007350;CON__P01030 9.21405366890568 1 BSA_min_21.mzXML NaN NaN NaN 0 7 1 7 -BSA_min_21 11 0.062452 -1 11430 35 0 0 -1 - -1 0 119 538.768188476563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 8 1 7 -BSA_min_21 12 0.06764 -1 7136.7 35 0 0 -1 - -1 0 115 517.73974609375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 9 1 7 -BSA_min_21 14 0.080647 -1 33.829 35 0 0 -1 - -1 0 4 1568.24185979966 NaN 0 PEAK CID FTMS 0 0 0 13 63387.5625 1 0 0 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 10 2 13 -BSA_min_21 15 0.086635 -1 7892.6 35 0 0 -1 - -1 0 111 526.229125976563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 11 2 13 -BSA_min_21 16 0.091825 -1 6445.6 35 0 0 -1 - -1 0 115 508.24755859375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 12 2 13 -BSA_min_21 17 0.096923 -1 3111.3 35 0 0 -1 - -1 0 112 735.343090637035 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 13 2 13 -BSA_min_21 18 0.10248 -1 5136.5 35 0 0 -1 - -1 0 110 570.301832275435 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 14 2 13 -BSA_min_21 20 0.11574 -1 3120.2 35 0 0 -1 - -1 0 114 693.814842092965 1385.61513125273 2 MULTI CID FTMS 0 0 0 19 25857.935546875 0.752232476411029 -2 0.06875 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 15 3 19 -BSA_min_21 21 0.12116 -1 2652.8 35 0 0 -1 - -1 0 124 751.810485839844 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 16 3 19 -BSA_min_21 22 0.12678 -1 3085 35 0 0 -1 - -1 0 102 672.697509765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 17 3 19 -BSA_min_21 23 0.13276 -1 2127.5 35 0 0 -1 - -1 0 120 960.878540039063 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 18 3 19 -BSA_min_21 24 0.13858 -1 2039.5 35 0 0 -1 - -1 0 120 964.882507324219 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 19 3 19 -BSA_min_21 26 0.15251 -1 11500 35 0 0 -1 - -1 0 127 518.23200061628 1034.44944829936 2 MULTI CID FTMS 0 0 0 25 49389.73046875 0.0109825061594874 -5 NaN 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 20 4 25 -BSA_min_21 27 0.15775 -1 4589.6 35 0 0 -1 - -1 0 101 457.253463518846 912.492374104492 2 MULTI CID FTMS 0 0 0 25 39425.62109375 1 0 0 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 21 4 25 -BSA_min_21 28 0.16272 -1 2946.3 35 0 0 -1 - -1 0 112 672.297790527344 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 22 4 25 -BSA_min_21 29 0.1687 -1 1729.9 35 0 0 -1 - -1 0 108 960.376098632813 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 23 4 25 -BSA_min_21 30 0.17459 -1 6259.6 35 0 0 -1 - -1 0 111 529.235261408654 1056.45596988411 2 MULTI CID FTMS 0 0 0 25 20563.033203125 1 0 0 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 24 4 25 -BSA_min_21 32 0.1879 -1 23439 35 0 0 -1 - -1 0 126 450.225605290271 NaN 0 PEAK CID FTMS 0 0 0 31 3407.88354492188 0.498620912407523 -1 0.0352683333333333 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 25 5 31 -BSA_min_21 33 0.19282 -1 3779.7 35 0 0 -1 - -1 0 112 707.71257651655 NaN 0 PEAK CID FTMS 0 0 0 31 36063.26953125 0.571979713244288 -5 0.174893333333333 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 26 5 31 -BSA_min_21 34 0.1989 -1 4361 35 0 0 -1 - -1 0 114 608.231742060451 1821.67339678155 3 MULTI CID FTMS 0 0 0 31 20183.677734375 1 0 0 3 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 27 5 31 -BSA_min_21 35 0.20474 -1 6793.7 35 0 0 -1 - -1 0 108 529.271586070125 NaN 0 PEAK CID FTMS 0 0 0 31 16876.625 1 0 0 4 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 28 5 31 -BSA_min_21 36 0.20987 -1 2861.1 35 0 0 -1 - -1 0 117 752.312973354317 1502.61139377543 2 MULTI CID FTMS 0 0 0 31 16075.5498046875 0.723250344811587 2 -0.0705116666666666 5 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 29 5 31 -BSA_min_21 38 0.22358 -1 3657.6 35 0 0 -1 - -1 0 126 693.814842092965 1385.61513125273 2 MULTI CID FTMS 0 0 0 37 21201.384765625 0.768353048416303 1 -0.0347783333333333 1 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 30 6 37 -BSA_min_21 39 0.22902 -1 3154.5 35 0 0 -1 - -1 0 95 443.208935106999 NaN 0 PEAK CID FTMS 0 0 0 37 12162.61328125 0.532906717547009 -1 0.0357333333333333 2 NaN 1 BSA_min_21.mzXML NaN NaN NaN 0 31 6 37 -BSA_min_21 40 0.23398 -1 3929.4 35 0 0 -1 - -1 0 108 581.33154296875 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 1 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35 0 0 -1 - -1 0 2 1568.1961361377 NaN 0 PEAK CID FTMS 0 0 0 58 119457.25 0.763903589403559 -3 0.0867933333333333 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 47 10 58 -BSA_min_22 60 0.34278 -1 7315.2 35 0 0 -1 + 1 ECCHGDLLECADDR 14 123 583.891660116344 1748.65315094923 3 MULTI CID FTMS 0 0 0 58 153296.796875 1 0 0 2 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 4.06002529511453 2 BSA_min_22.mzXML NaN NaN NaN 0 48 10 58 -BSA_min_22 61 0.34865 -1 8266.8 35 0 0 -1 - -1 0 116 529.760975613445 1057.50739829369 2 MULTI CID FTMS 0 0 0 58 126801.546875 0.923668523686074 2 -0.04727 3 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 49 10 58 -BSA_min_22 62 0.35379 -1 3621.5 35 0 0 -1 - -1 0 119 765.459762500452 1528.9049720677 2 MULTI CID FTMS 0 0 0 58 65923.171875 0.520127034738169 -2 0.051385 4 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 50 10 58 -BSA_min_22 63 0.35942 -1 4625.1 35 0 0 -1 - -1 0 93 550.320290265201 1098.6260275972 2 MULTI CID FTMS 0 0 0 58 57010.42578125 0.822154464216908 -3 0.0867933333333333 5 NaN 2 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CID FTMS 0 0 0 69 88299.2578125 0.90380053783557 -1 0.019775 2 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 56 13 69 -BSA_min_22 72 0.41503 -1 1824.3 35 0 0 -1 - -1 0 107 1002.07797774428 3003.21210383305 3 MULTI CID FTMS 0 0 0 69 44722.15234375 0.0212647431022184 8 -0.16323 3 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 57 13 69 -BSA_min_22 73 0.42101 -1 700.97 35 0 0 -1 - -1 0 62 747.54713506966 NaN 0 PEAK CID FTMS 0 0 0 69 47683.56640625 0.163391162978462 9 -0.185018333333333 4 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 58 13 69 -BSA_min_22 75 0.4333 -1 213.41 35 0 0 -1 - -1 0 24 1146.0434746856 2290.072396438 2 MULTI CID FTMS 0 0 0 74 102962.9140625 0.243369234361311 5 -0.102611666666667 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 59 14 74 -BSA_min_22 76 0.43931 -1 10561 35 0 0 -1 - -1 0 161 882.35364043549 1762.69272793778 2 MULTI CID FTMS 0 0 0 74 65622.515625 0.300250632980893 -5 0.114316666666667 2 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 60 14 74 -BSA_min_22 77 0.44516 -1 1115 35 0 0 -1 - -1 0 45 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10930 35 0 0 -1 - -1 0 149 759.303833007813 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 66 16 83 -BSA_min_22 85 0.4913 -1 5536.7 35 0 0 -1 - -1 0 120 586.330980330897 1170.64740772859 2 MULTI CID FTMS 0 0 0 83 65373.234375 1 0 0 2 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 67 16 83 -BSA_min_22 87 0.50368 -1 592.85 35 0 0 -1 - -1 0 45 1502.25634765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 68 17 86 -BSA_min_22 89 0.51803 -1 3787.5 35 0 0 -1 - -1 0 118 586.330980330897 1170.64740772859 2 MULTI CID FTMS 0 0 0 88 87861.3359375 0.892882174576085 4 -0.0718366666666667 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 69 18 88 -BSA_min_22 90 0.52328 -1 3324.1 35 0 0 -1 + 3 ECCHGDLLECADDR 14 116 875.335138792643 1748.65572465208 2 MULTI CID FTMS 0 0 0 88 65524.953125 1 0 0 2 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 2.29958343542733 2 BSA_min_22.mzXML NaN NaN NaN 0 70 18 88 -BSA_min_22 92 0.53604 -1 1584.9 35 0 0 -1 - -1 0 95 594.55510633116 1780.64348959368 3 MULTI CID FTMS 0 0 0 91 73712.65625 0.32216225208255 -3 0.0503366666666666 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 71 19 91 -BSA_min_22 93 0.54179 -1 2714.4 35 0 0 -1 - -1 0 109 664.969909667969 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 72 19 91 -BSA_min_22 95 0.55474 -1 3493.2 35 0 0 -1 - -1 0 105 613.754756007251 1225.4949590813 2 MULTI CID FTMS 0 0 0 94 38025.9921875 0.998631205980059 5 NaN 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 73 20 94 -BSA_min_22 98 0.58882 -1 5962.2 35 0 0 -1 - -1 0 117 577.318869144967 576.311592678367 1 MULTI CID FTMS 0 0 0 97 938697.4375 0.505617380261114 10 NaN 1 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 74 22 97 -BSA_min_22 99 0.59405 -1 2406.8 35 0 0 -1 - -1 0 104 613.757507324219 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 75 22 97 -BSA_min_22 100 0.59926 -1 7827.3 35 0 0 -1 - -1 0 106 891.338134765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN 2 BSA_min_22.mzXML NaN NaN NaN 0 76 22 97 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/mzRange.txt --- a/test-data/two/combined/txt/mzRange.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3709 +0,0 @@ -Raw file m/z Peaks / Da Single peaks / Da Isotope patterns / Da Single isotope patterns / Da SILAC pairs / Da Identified SILAC pairs / Da SILAC identification rate [%] MS/MS / Da Identified MS/MS / Da Identification rate [%] -BSA_min_21 118.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 119.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 120.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 121.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 122.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 123.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 124.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 125.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 126.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 127.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 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0.1479 0.007143 4.829 0.105 0.01429 13.6 -BSA_min_21 428.061454772949 49.09 2.101 2.972 0 0.1486 0.007143 4.806 0.1058 0.01429 13.51 -BSA_min_21 429.061454772949 49.34 2.111 2.987 0 0.1493 0.007143 4.783 0.1065 0.01429 13.42 -BSA_min_21 430.061454772949 49.58 2.122 3.002 0 0.1501 0.007143 4.759 0.1073 0.01429 13.32 -BSA_min_21 431.061454772949 49.69 2.123 3.03 0 0.1515 0.007143 4.714 0.109 0.01429 13.1 -BSA_min_21 432.061454772949 49.81 2.125 3.059 0 0.1529 0.007143 4.67 0.1108 0.01429 12.89 -BSA_min_21 433.061454772949 49.92 2.127 3.087 0 0.1544 0.007143 4.627 0.1126 0.01429 12.69 -BSA_min_21 434.061454772949 50.04 2.129 3.116 0 0.1558 0.007143 4.585 0.1144 0.01429 12.49 -BSA_min_21 435.061454772949 50.15 2.13 3.145 0 0.1572 0.007143 4.543 0.1162 0.01429 12.3 -BSA_min_21 436.061454772949 50.26 2.132 3.173 0 0.1587 0.007143 4.502 0.118 0.01429 12.11 -BSA_min_21 437.061454772949 50.38 2.134 3.202 0 0.1601 0.007143 4.462 0.1198 0.01429 11.93 -BSA_min_21 438.061454772949 50.49 2.136 3.23 0 0.1615 0.007143 4.422 0.1215 0.01429 11.75 -BSA_min_21 439.061454772949 50.61 2.138 3.259 0 0.1629 0.007143 4.384 0.1233 0.01429 11.58 -BSA_min_21 440.061454772949 50.72 2.139 3.287 0 0.1644 0.007143 4.346 0.1251 0.01429 11.42 -BSA_min_21 441.061454772949 50.84 2.141 3.316 0 0.1658 0.007143 4.308 0.1269 0.01429 11.26 -BSA_min_21 442.061454772949 50.95 2.143 3.345 0 0.1672 0.007143 4.271 0.1287 0.01429 11.1 -BSA_min_21 443.061454772949 51.06 2.145 3.373 0 0.1687 0.007143 4.235 0.1305 0.01429 10.95 -BSA_min_21 444.061454772949 51.18 2.147 3.402 0 0.1701 0.007143 4.2 0.1323 0.01429 10.8 -BSA_min_21 445.061454772949 51.29 2.148 3.43 0 0.1715 0.007143 4.165 0.134 0.01429 10.66 -BSA_min_21 446.061454772949 51.41 2.15 3.459 0 0.1729 0.007143 4.13 0.1358 0.01429 10.52 -BSA_min_21 447.061454772949 51.52 2.152 3.487 0 0.1744 0.007143 4.096 0.1376 0.01429 10.38 -BSA_min_21 448.061454772949 51.64 2.154 3.516 0 0.1758 0.007143 4.063 0.1394 0.01429 10.25 -BSA_min_21 449.061454772949 51.75 2.155 3.545 0 0.1772 0.007143 4.03 0.1412 0.01429 10.12 -BSA_min_21 450.061454772949 51.86 2.157 3.573 0 0.1786 0.007143 3.999 0.143 0.01431 10 -BSA_min_21 451.061454772949 51.88 2.156 3.594 0 0.1797 0.007143 3.975 0.1455 0.01466 10.08 -BSA_min_21 452.061454772949 51.9 2.154 3.616 0 0.1808 0.007143 3.951 0.148 0.01502 10.15 -BSA_min_21 453.061454772949 51.92 2.153 3.637 0 0.1819 0.007143 3.928 0.1505 0.01538 10.22 -BSA_min_21 454.061454772949 51.94 2.151 3.658 0 0.1829 0.007143 3.905 0.153 0.01574 10.28 -BSA_min_21 455.061454772949 51.97 2.15 3.68 0 0.184 0.007143 3.882 0.1555 0.01609 10.35 -BSA_min_21 456.061454772949 51.99 2.148 3.701 0 0.1851 0.007143 3.86 0.158 0.01645 10.41 -BSA_min_21 457.061454772949 52.01 2.147 3.723 0 0.1861 0.007143 3.837 0.1605 0.01681 10.47 -BSA_min_21 458.061454772949 52.03 2.146 3.744 0 0.1872 0.007143 3.815 0.163 0.01716 10.53 -BSA_min_21 459.061454772949 52.05 2.144 3.766 0 0.1883 0.007143 3.794 0.1655 0.01752 10.59 -BSA_min_21 460.061454772949 52.07 2.143 3.787 0 0.1894 0.007143 3.772 0.168 0.01788 10.64 -BSA_min_21 461.061454772949 52.09 2.141 3.808 0 0.1904 0.007143 3.751 0.1705 0.01824 10.7 -BSA_min_21 462.061454772949 52.12 2.14 3.83 0 0.1915 0.007143 3.73 0.173 0.01859 10.75 -BSA_min_21 463.061454772949 52.14 2.138 3.851 0 0.1926 0.007143 3.709 0.1755 0.01895 10.8 -BSA_min_21 464.061454772949 52.16 2.137 3.873 0 0.1936 0.007143 3.689 0.178 0.01931 10.85 -BSA_min_21 465.061454772949 52.18 2.136 3.894 0 0.1947 0.007143 3.668 0.1805 0.01966 10.89 -BSA_min_21 466.061454772949 52.2 2.134 3.916 0 0.1958 0.007143 3.648 0.183 0.02002 10.94 -BSA_min_21 467.061454772949 52.22 2.133 3.937 0 0.1969 0.007143 3.629 0.1855 0.02038 10.99 -BSA_min_21 468.061454772949 52.24 2.131 3.958 0 0.1979 0.007143 3.609 0.188 0.02074 11.03 -BSA_min_21 469.061454772949 52.27 2.13 3.98 0 0.199 0.007143 3.589 0.1905 0.02109 11.07 -BSA_min_21 470.061454772949 52.28 2.128 4.003 0 0.2001 0.007143 3.569 0.193 0.02143 11.1 -BSA_min_21 471.061454772949 52.14 2.116 4.045 0 0.2023 0.007143 3.531 0.1951 0.02143 10.98 -BSA_min_21 472.061454772949 52.01 2.105 4.088 0 0.2044 0.007143 3.494 0.1973 0.02143 10.86 -BSA_min_21 473.061454772949 51.87 2.094 4.131 0 0.2066 0.007143 3.458 0.1994 0.02143 10.75 -BSA_min_21 474.061454772949 51.73 2.082 4.174 0 0.2087 0.007143 3.422 0.2016 0.02143 10.63 -BSA_min_21 475.061454772949 51.6 2.071 4.217 0 0.2108 0.007143 3.388 0.2037 0.02143 10.52 -BSA_min_21 476.061454772949 51.46 2.059 4.26 0 0.213 0.007143 3.354 0.2058 0.02143 10.41 -BSA_min_21 477.061454772949 51.33 2.048 4.303 0 0.2151 0.007143 3.32 0.208 0.02143 10.3 -BSA_min_21 478.061454772949 51.19 2.036 4.345 0 0.2173 0.007143 3.287 0.2101 0.02143 10.2 -BSA_min_21 479.061454772949 51.06 2.025 4.388 0 0.2194 0.007143 3.255 0.2123 0.02143 10.09 -BSA_min_21 480.061454772949 50.92 2.014 4.431 0 0.2216 0.007143 3.224 0.2144 0.02143 9.994 -BSA_min_21 481.061454772949 50.78 2.002 4.474 0 0.2237 0.007143 3.193 0.2166 0.02143 9.895 -BSA_min_21 482.061454772949 50.65 1.991 4.517 0 0.2258 0.007143 3.163 0.2187 0.02143 9.798 -BSA_min_21 483.061454772949 50.51 1.979 4.56 0 0.228 0.007143 3.133 0.2208 0.02143 9.703 -BSA_min_21 484.061454772949 50.38 1.968 4.603 0 0.2301 0.007143 3.104 0.223 0.02143 9.61 -BSA_min_21 485.061454772949 50.24 1.956 4.645 0 0.2323 0.007143 3.075 0.2251 0.02143 9.518 -BSA_min_21 486.061454772949 50.11 1.945 4.688 0 0.2344 0.007143 3.047 0.2273 0.02143 9.428 -BSA_min_21 487.061454772949 49.97 1.934 4.731 0 0.2366 0.007143 3.019 0.2294 0.02143 9.34 -BSA_min_21 488.061454772949 49.83 1.922 4.774 0 0.2387 0.007143 2.992 0.2316 0.02143 9.254 -BSA_min_21 489.061454772949 49.7 1.911 4.817 0 0.2408 0.007143 2.966 0.2337 0.02143 9.169 -BSA_min_21 490.061454772949 49.57 1.9 4.858 0 0.2429 0.007165 2.95 0.2358 0.02145 9.097 -BSA_min_21 491.061454772949 49.5 1.894 4.865 0 0.2432 0.007522 3.092 0.2372 0.02181 9.193 -BSA_min_21 492.061454772949 49.44 1.889 4.872 0 0.2436 0.007879 3.235 0.2387 0.02216 9.287 -BSA_min_21 493.061454772949 49.37 1.884 4.879 0 0.244 0.008236 3.376 0.2401 0.02252 9.381 -BSA_min_21 494.061454772949 49.31 1.878 4.886 0 0.2443 0.008593 3.517 0.2415 0.02288 9.473 -BSA_min_21 495.061454772949 49.25 1.873 4.893 0 0.2447 0.008951 3.658 0.2429 0.02324 9.564 -BSA_min_21 496.061454772949 49.18 1.868 4.9 0 0.245 0.009308 3.799 0.2444 0.02359 9.655 -BSA_min_21 497.061454772949 49.12 1.862 4.908 0 0.2454 0.009665 3.939 0.2458 0.02395 9.744 -BSA_min_21 498.061454772949 49.05 1.857 4.915 0 0.2457 0.01002 4.078 0.2472 0.02431 9.832 -BSA_min_21 499.061454772949 48.99 1.851 4.922 0 0.2461 0.01038 4.218 0.2487 0.02466 9.919 -BSA_min_21 500.061454772949 48.92 1.846 4.929 0 0.2465 0.01074 4.356 0.2501 0.02502 10.01 -BSA_min_21 501.061454772949 48.86 1.841 4.936 0 0.2468 0.01109 4.495 0.2515 0.02538 10.09 -BSA_min_21 502.061454772949 48.8 1.835 4.943 0 0.2472 0.01145 4.633 0.2529 0.02574 10.17 -BSA_min_21 503.061454772949 48.73 1.83 4.95 0 0.2475 0.01181 4.77 0.2544 0.02609 10.26 -BSA_min_21 504.061454772949 48.67 1.825 4.958 0 0.2479 0.01216 4.908 0.2558 0.02645 10.34 -BSA_min_21 505.061454772949 48.6 1.819 4.965 0 0.2482 0.01252 5.044 0.2572 0.02681 10.42 -BSA_min_21 506.061454772949 48.54 1.814 4.972 0 0.2486 0.01288 5.181 0.2587 0.02716 10.5 -BSA_min_21 507.061454772949 48.47 1.809 4.979 0 0.249 0.01324 5.317 0.2601 0.02752 10.58 -BSA_min_21 508.061454772949 48.41 1.803 4.986 0 0.2493 0.01359 5.452 0.2615 0.02788 10.66 -BSA_min_21 509.061454772949 48.35 1.798 4.993 0 0.2497 0.01395 5.588 0.2629 0.02824 10.74 -BSA_min_21 510.061454772949 48.27 1.792 5 0 0.25 0.01429 5.714 0.2643 0.02857 10.81 -BSA_min_21 511.061454772949 48.06 1.782 5 0 0.25 0.01429 5.714 0.2639 0.02857 10.83 -BSA_min_21 512.061454772949 47.84 1.772 5 0 0.25 0.01429 5.714 0.2635 0.02857 10.84 -BSA_min_21 513.061454772949 47.63 1.762 5 0 0.25 0.01429 5.714 0.2632 0.02857 10.86 -BSA_min_21 514.061454772949 47.42 1.752 5 0 0.25 0.01429 5.714 0.2628 0.02857 10.87 -BSA_min_21 515.061454772949 47.2 1.742 5 0 0.25 0.01429 5.714 0.2625 0.02857 10.89 -BSA_min_21 516.061454772949 46.99 1.732 5 0 0.25 0.01429 5.714 0.2621 0.02857 10.9 -BSA_min_21 517.061454772949 46.77 1.722 5 0 0.25 0.01429 5.714 0.2618 0.02857 10.91 -BSA_min_21 518.061454772949 46.56 1.712 5 0 0.25 0.01429 5.714 0.2614 0.02857 10.93 -BSA_min_21 519.061454772949 46.34 1.702 5 0 0.25 0.01429 5.714 0.261 0.02857 10.94 -BSA_min_21 520.061454772949 46.13 1.692 5 0 0.25 0.01429 5.714 0.2607 0.02857 10.96 -BSA_min_21 521.061454772949 45.92 1.682 5 0 0.25 0.01429 5.714 0.2603 0.02857 10.97 -BSA_min_21 522.061454772949 45.7 1.672 5 0 0.25 0.01429 5.714 0.26 0.02857 10.99 -BSA_min_21 523.061454772949 45.49 1.662 5 0 0.25 0.01429 5.714 0.2596 0.02857 11.01 -BSA_min_21 524.061454772949 45.27 1.652 5 0 0.25 0.01429 5.714 0.2593 0.02857 11.02 -BSA_min_21 525.061454772949 45.06 1.642 5 0 0.25 0.01429 5.714 0.2589 0.02857 11.04 -BSA_min_21 526.061454772949 44.84 1.632 5 0 0.25 0.01429 5.714 0.2585 0.02857 11.05 -BSA_min_21 527.061454772949 44.63 1.622 5 0 0.25 0.01429 5.714 0.2582 0.02857 11.07 -BSA_min_21 528.061454772949 44.42 1.612 5 0 0.25 0.01429 5.714 0.2578 0.02857 11.08 -BSA_min_21 529.061454772949 44.2 1.602 5 0 0.25 0.01429 5.714 0.2575 0.02857 11.1 -BSA_min_21 530.061454772949 43.99 1.593 4.999 0 0.25 0.01426 5.707 0.257 0.02853 11.1 -BSA_min_21 531.061454772949 43.83 1.587 4.985 0 0.2492 0.01391 5.58 0.2552 0.02781 10.9 -BSA_min_21 532.061454772949 43.66 1.581 4.971 0 0.2485 0.01355 5.452 0.2535 0.0271 10.69 -BSA_min_21 533.061454772949 43.5 1.575 4.956 0 0.2478 0.01319 5.323 0.2517 0.02638 10.48 -BSA_min_21 534.061454772949 43.33 1.57 4.942 0 0.2471 0.01284 5.194 0.2499 0.02567 10.27 -BSA_min_21 535.061454772949 43.17 1.564 4.928 0 0.2464 0.01248 5.064 0.2481 0.02496 10.06 -BSA_min_21 536.061454772949 43 1.558 4.913 0 0.2457 0.01212 4.934 0.2463 0.02424 9.842 -BSA_min_21 537.061454772949 42.84 1.553 4.899 0 0.245 0.01176 4.802 0.2445 0.02353 9.621 -BSA_min_21 538.061454772949 42.68 1.547 4.885 0 0.2442 0.01141 4.67 0.2427 0.02281 9.398 -BSA_min_21 539.061454772949 42.51 1.541 4.871 0 0.2435 0.01105 4.537 0.241 0.0221 9.171 -BSA_min_21 540.061454772949 42.35 1.535 4.856 0 0.2428 0.01069 4.404 0.2392 0.02138 8.941 -BSA_min_21 541.061454772949 42.18 1.53 4.842 0 0.2421 0.01034 4.269 0.2374 0.02067 8.707 -BSA_min_21 542.061454772949 42.02 1.524 4.828 0 0.2414 0.009978 4.134 0.2356 0.01996 8.47 -BSA_min_21 543.061454772949 41.85 1.518 4.813 0 0.2407 0.009621 3.998 0.2338 0.01924 8.229 -BSA_min_21 544.061454772949 41.69 1.513 4.799 0 0.24 0.009264 3.861 0.232 0.01853 7.985 -BSA_min_21 545.061454772949 41.53 1.507 4.785 0 0.2392 0.008907 3.723 0.2302 0.01781 7.737 -BSA_min_21 546.061454772949 41.36 1.501 4.771 0 0.2385 0.008549 3.584 0.2285 0.0171 7.484 -BSA_min_21 547.061454772949 41.2 1.495 4.756 0 0.2378 0.008192 3.445 0.2267 0.01638 7.228 -BSA_min_21 548.061454772949 41.03 1.49 4.742 0 0.2371 0.007835 3.305 0.2249 0.01567 6.968 -BSA_min_21 549.061454772949 40.87 1.484 4.728 0 0.2364 0.007478 3.164 0.2231 0.01496 6.704 -BSA_min_21 550.061454772949 40.71 1.478 4.716 0 0.2358 0.007143 3.029 0.2214 0.01429 6.452 -BSA_min_21 551.061454772949 40.68 1.474 4.737 0 0.2369 0.007143 3.016 0.2214 0.01429 6.452 -BSA_min_21 552.061454772949 40.66 1.47 4.758 0 0.2379 0.007143 3.002 0.2214 0.01429 6.452 -BSA_min_21 553.061454772949 40.63 1.467 4.78 0 0.239 0.007143 2.989 0.2214 0.01429 6.452 -BSA_min_21 554.061454772949 40.6 1.463 4.801 0 0.2401 0.007143 2.975 0.2214 0.01429 6.452 -BSA_min_21 555.061454772949 40.57 1.459 4.823 0 0.2411 0.007143 2.962 0.2214 0.01429 6.452 -BSA_min_21 556.061454772949 40.54 1.455 4.844 0 0.2422 0.007143 2.949 0.2214 0.01429 6.452 -BSA_min_21 557.061454772949 40.51 1.451 4.866 0 0.2433 0.007143 2.936 0.2214 0.01429 6.452 -BSA_min_21 558.061454772949 40.48 1.447 4.887 0 0.2444 0.007143 2.923 0.2214 0.01429 6.452 -BSA_min_21 559.061454772949 40.46 1.443 4.908 0 0.2454 0.007143 2.91 0.2214 0.01429 6.452 -BSA_min_21 560.061454772949 40.43 1.439 4.93 0 0.2465 0.007143 2.898 0.2214 0.01429 6.452 -BSA_min_21 561.061454772949 40.4 1.435 4.951 0 0.2476 0.007143 2.885 0.2214 0.01429 6.452 -BSA_min_21 562.061454772949 40.37 1.431 4.973 0 0.2486 0.007143 2.873 0.2214 0.01429 6.452 -BSA_min_21 563.061454772949 40.34 1.427 4.994 0 0.2497 0.007143 2.86 0.2214 0.01429 6.452 -BSA_min_21 564.061454772949 40.31 1.423 5.016 0 0.2508 0.007143 2.848 0.2214 0.01429 6.452 -BSA_min_21 565.061454772949 40.28 1.419 5.037 0 0.2519 0.007143 2.836 0.2214 0.01429 6.452 -BSA_min_21 566.061454772949 40.26 1.415 5.058 0 0.2529 0.007143 2.824 0.2214 0.01429 6.452 -BSA_min_21 567.061454772949 40.23 1.412 5.08 0 0.254 0.007143 2.812 0.2214 0.01429 6.452 -BSA_min_21 568.061454772949 40.2 1.408 5.101 0 0.2551 0.007143 2.8 0.2214 0.01429 6.452 -BSA_min_21 569.061454772949 40.17 1.404 5.123 0 0.2561 0.007143 2.789 0.2214 0.01429 6.452 -BSA_min_21 570.061454772949 40.12 1.399 5.142 0 0.2571 0.007143 2.778 0.2214 0.01429 6.454 -BSA_min_21 571.061454772949 39.82 1.386 5.128 0 0.2564 0.007143 2.786 0.2203 0.01429 6.485 -BSA_min_21 572.061454772949 39.51 1.373 5.113 0 0.2557 0.007143 2.794 0.2192 0.01429 6.517 -BSA_min_21 573.061454772949 39.2 1.36 5.099 0 0.255 0.007143 2.802 0.2181 0.01429 6.549 -BSA_min_21 574.061454772949 38.9 1.346 5.085 0 0.2542 0.007143 2.809 0.2171 0.01429 6.581 -BSA_min_21 575.061454772949 38.59 1.333 5.071 0 0.2535 0.007143 2.817 0.216 0.01429 6.614 -BSA_min_21 576.061454772949 38.28 1.32 5.056 0 0.2528 0.007143 2.825 0.2149 0.01429 6.647 -BSA_min_21 577.061454772949 37.97 1.307 5.042 0 0.2521 0.007143 2.833 0.2139 0.01429 6.68 -BSA_min_21 578.061454772949 37.67 1.293 5.028 0 0.2514 0.007143 2.841 0.2128 0.01429 6.713 -BSA_min_21 579.061454772949 37.36 1.28 5.013 0 0.2507 0.007143 2.85 0.2117 0.01429 6.747 -BSA_min_21 580.061454772949 37.05 1.267 4.999 0 0.25 0.007143 2.858 0.2106 0.01429 6.782 -BSA_min_21 581.061454772949 36.75 1.254 4.985 0 0.2492 0.007143 2.866 0.2096 0.01429 6.816 -BSA_min_21 582.061454772949 36.44 1.241 4.971 0 0.2485 0.007143 2.874 0.2085 0.01429 6.851 -BSA_min_21 583.061454772949 36.13 1.227 4.956 0 0.2478 0.007143 2.882 0.2074 0.01429 6.887 -BSA_min_21 584.061454772949 35.82 1.214 4.942 0 0.2471 0.007143 2.891 0.2064 0.01429 6.923 -BSA_min_21 585.061454772949 35.52 1.201 4.928 0 0.2464 0.007143 2.899 0.2053 0.01429 6.959 -BSA_min_21 586.061454772949 35.21 1.188 4.913 0 0.2457 0.007143 2.907 0.2042 0.01429 6.995 -BSA_min_21 587.061454772949 34.9 1.175 4.899 0 0.245 0.007143 2.916 0.2031 0.01429 7.032 -BSA_min_21 588.061454772949 34.6 1.161 4.885 0 0.2442 0.007143 2.925 0.2021 0.01429 7.069 -BSA_min_21 589.061454772949 34.29 1.148 4.871 0 0.2435 0.007143 2.933 0.201 0.01429 7.107 -BSA_min_21 590.061454772949 34 1.136 4.858 0 0.2429 0.007143 2.941 0.2 0.01426 7.133 -BSA_min_21 591.061454772949 34.01 1.134 4.865 0 0.2432 0.007143 2.937 0.1992 0.01391 6.98 -BSA_min_21 592.061454772949 34.01 1.132 4.872 0 0.2436 0.007143 2.932 0.1985 0.01355 6.825 -BSA_min_21 593.061454772949 34.02 1.13 4.879 0 0.244 0.007143 2.928 0.1978 0.01319 6.669 -BSA_min_21 594.061454772949 34.03 1.128 4.886 0 0.2443 0.007143 2.924 0.1971 0.01284 6.512 -BSA_min_21 595.061454772949 34.04 1.127 4.893 0 0.2447 0.007143 2.919 0.1964 0.01248 6.354 -BSA_min_21 596.061454772949 34.04 1.125 4.9 0 0.245 0.007143 2.915 0.1957 0.01212 6.195 -BSA_min_21 597.061454772949 34.05 1.123 4.908 0 0.2454 0.007143 2.911 0.195 0.01176 6.034 -BSA_min_21 598.061454772949 34.06 1.121 4.915 0 0.2457 0.007143 2.907 0.1942 0.01141 5.872 -BSA_min_21 599.061454772949 34.06 1.12 4.922 0 0.2461 0.007143 2.902 0.1935 0.01105 5.71 -BSA_min_21 600.061454772949 34.07 1.118 4.929 0 0.2465 0.007143 2.898 0.1928 0.01069 5.545 -BSA_min_21 601.061454772949 34.08 1.116 4.936 0 0.2468 0.007143 2.894 0.1921 0.01034 5.38 -BSA_min_21 602.061454772949 34.09 1.114 4.943 0 0.2472 0.007143 2.89 0.1914 0.009978 5.214 -BSA_min_21 603.061454772949 34.09 1.112 4.95 0 0.2475 0.007143 2.886 0.1907 0.009621 5.046 -BSA_min_21 604.061454772949 34.1 1.111 4.958 0 0.2479 0.007143 2.882 0.19 0.009264 4.877 -BSA_min_21 605.061454772949 34.11 1.109 4.965 0 0.2482 0.007143 2.877 0.1892 0.008907 4.706 -BSA_min_21 606.061454772949 34.11 1.107 4.972 0 0.2486 0.007143 2.873 0.1885 0.008549 4.535 -BSA_min_21 607.061454772949 34.12 1.105 4.979 0 0.249 0.007143 2.869 0.1878 0.008192 4.362 -BSA_min_21 608.061454772949 34.13 1.103 4.986 0 0.2493 0.007143 2.865 0.1871 0.007835 4.188 -BSA_min_21 609.061454772949 34.14 1.102 4.993 0 0.2497 0.007143 2.861 0.1864 0.007478 4.012 -BSA_min_21 610.061454772949 34.13 1.1 4.999 0 0.2499 0.007165 2.867 0.1857 0.007165 3.859 -BSA_min_21 611.061454772949 33.98 1.094 4.977 0 0.2489 0.007522 3.023 0.185 0.007522 4.067 -BSA_min_21 612.061454772949 33.83 1.088 4.956 0 0.2478 0.007879 3.18 0.1842 0.007879 4.276 -BSA_min_21 613.061454772949 33.68 1.083 4.934 0 0.2467 0.008236 3.338 0.1835 0.008236 4.488 -BSA_min_21 614.061454772949 33.53 1.077 4.913 0 0.2456 0.008593 3.498 0.1828 0.008593 4.701 -BSA_min_21 615.061454772949 33.38 1.071 4.892 0 0.2446 0.008951 3.66 0.1821 0.008951 4.915 -BSA_min_21 616.061454772949 33.23 1.065 4.87 0 0.2435 0.009308 3.822 0.1814 0.009308 5.131 -BSA_min_21 617.061454772949 33.08 1.06 4.849 0 0.2424 0.009665 3.987 0.1807 0.009665 5.349 -BSA_min_21 618.061454772949 32.93 1.054 4.827 0 0.2414 0.01002 4.152 0.18 0.01002 5.569 -BSA_min_21 619.061454772949 32.78 1.048 4.806 0 0.2403 0.01038 4.319 0.1792 0.01038 5.791 -BSA_min_21 620.061454772949 32.63 1.043 4.784 0 0.2392 0.01074 4.488 0.1785 0.01074 6.014 -BSA_min_21 621.061454772949 32.48 1.037 4.763 0 0.2381 0.01109 4.658 0.1778 0.01109 6.239 -BSA_min_21 622.061454772949 32.33 1.031 4.742 0 0.2371 0.01145 4.83 0.1771 0.01145 6.466 -BSA_min_21 623.061454772949 32.18 1.025 4.72 0 0.236 0.01181 5.003 0.1764 0.01181 6.694 -BSA_min_21 624.061454772949 32.03 1.02 4.699 0 0.2349 0.01216 5.178 0.1757 0.01216 6.925 -BSA_min_21 625.061454772949 31.88 1.014 4.677 0 0.2339 0.01252 5.354 0.175 0.01252 7.157 -BSA_min_21 626.061454772949 31.73 1.008 4.656 0 0.2328 0.01288 5.532 0.1742 0.01288 7.392 -BSA_min_21 627.061454772949 31.58 1.003 4.634 0 0.2317 0.01324 5.712 0.1735 0.01324 7.628 -BSA_min_21 628.061454772949 31.43 0.9968 4.613 0 0.2306 0.01359 5.894 0.1728 0.01359 7.866 -BSA_min_21 629.061454772949 31.28 0.9911 4.592 0 0.2296 0.01395 6.077 0.1721 0.01395 8.106 -BSA_min_21 630.061454772949 31.14 0.9856 4.57 0 0.2285 0.01426 6.242 0.1714 0.01426 8.324 -BSA_min_21 631.061454772949 31.04 0.9842 4.549 0 0.2274 0.01391 6.115 0.1703 0.01391 8.166 -BSA_min_21 632.061454772949 30.95 0.9828 4.527 0 0.2264 0.01355 5.986 0.1692 0.01355 8.007 -BSA_min_21 633.061454772949 30.86 0.9813 4.506 0 0.2253 0.01319 5.856 0.1681 0.01319 7.846 -BSA_min_21 634.061454772949 30.77 0.9799 4.484 0 0.2242 0.01284 5.724 0.1671 0.01284 7.682 -BSA_min_21 635.061454772949 30.67 0.9785 4.463 0 0.2231 0.01248 5.592 0.166 0.01248 7.517 -BSA_min_21 636.061454772949 30.58 0.9771 4.442 0 0.2221 0.01212 5.458 0.1649 0.01212 7.349 -BSA_min_21 637.061454772949 30.49 0.9756 4.42 0 0.221 0.01176 5.323 0.1639 0.01176 7.179 -BSA_min_21 638.061454772949 30.39 0.9742 4.399 0 0.2199 0.01141 5.186 0.1628 0.01141 7.007 -BSA_min_21 639.061454772949 30.3 0.9728 4.377 0 0.2189 0.01105 5.049 0.1617 0.01105 6.832 -BSA_min_21 640.061454772949 30.21 0.9713 4.356 0 0.2178 0.01069 4.909 0.1606 0.01069 6.656 -BSA_min_21 641.061454772949 30.12 0.9699 4.334 0 0.2167 0.01034 4.769 0.1596 0.01034 6.477 -BSA_min_21 642.061454772949 30.02 0.9685 4.313 0 0.2156 0.009978 4.627 0.1585 0.009978 6.295 -BSA_min_21 643.061454772949 29.93 0.9671 4.292 0 0.2146 0.009621 4.484 0.1574 0.009621 6.111 -BSA_min_21 644.061454772949 29.84 0.9656 4.27 0 0.2135 0.009264 4.339 0.1564 0.009264 5.925 -BSA_min_21 645.061454772949 29.74 0.9642 4.249 0 0.2124 0.008907 4.193 0.1553 0.008907 5.735 -BSA_min_21 646.061454772949 29.65 0.9628 4.227 0 0.2114 0.008549 4.045 0.1542 0.008549 5.544 -BSA_min_21 647.061454772949 29.56 0.9613 4.206 0 0.2103 0.008192 3.896 0.1531 0.008192 5.349 -BSA_min_21 648.061454772949 29.47 0.9599 4.184 0 0.2092 0.007835 3.745 0.1521 0.007835 5.152 -BSA_min_21 649.061454772949 29.37 0.9585 4.163 0 0.2081 0.007478 3.593 0.151 0.007478 4.952 -BSA_min_21 650.061454772949 29.28 0.9567 4.142 0 0.2071 0.007143 3.449 0.15 0.007165 4.778 -BSA_min_21 651.061454772949 29.13 0.9503 4.135 0 0.2068 0.007143 3.455 0.1492 0.007522 5.04 -BSA_min_21 652.061454772949 28.98 0.9439 4.128 0 0.2064 0.007143 3.461 0.1485 0.007879 5.305 -BSA_min_21 653.061454772949 28.83 0.9375 4.121 0 0.206 0.007143 3.467 0.1478 0.008236 5.572 -BSA_min_21 654.061454772949 28.68 0.931 4.114 0 0.2057 0.007143 3.473 0.1471 0.008593 5.842 -BSA_min_21 655.061454772949 28.53 0.9246 4.107 0 0.2053 0.007143 3.479 0.1464 0.008951 6.114 -BSA_min_21 656.061454772949 28.38 0.9182 4.1 0 0.205 0.007143 3.485 0.1457 0.009308 6.39 -BSA_min_21 657.061454772949 28.23 0.9117 4.092 0 0.2046 0.007143 3.491 0.145 0.009665 6.667 -BSA_min_21 658.061454772949 28.08 0.9053 4.085 0 0.2043 0.007143 3.497 0.1442 0.01002 6.948 -BSA_min_21 659.061454772949 27.93 0.8989 4.078 0 0.2039 0.007143 3.503 0.1435 0.01038 7.231 -BSA_min_21 660.061454772949 27.78 0.8925 4.071 0 0.2035 0.007143 3.509 0.1428 0.01074 7.518 -BSA_min_21 661.061454772949 27.63 0.886 4.064 0 0.2032 0.007143 3.515 0.1421 0.01109 7.807 -BSA_min_21 662.061454772949 27.48 0.8796 4.057 0 0.2028 0.007143 3.522 0.1414 0.01145 8.099 -BSA_min_21 663.061454772949 27.33 0.8732 4.05 0 0.2025 0.007143 3.528 0.1407 0.01181 8.394 -BSA_min_21 664.061454772949 27.18 0.8667 4.042 0 0.2021 0.007143 3.534 0.14 0.01216 8.692 -BSA_min_21 665.061454772949 27.03 0.8603 4.035 0 0.2018 0.007143 3.54 0.1392 0.01252 8.993 -BSA_min_21 666.061454772949 26.88 0.8539 4.028 0 0.2014 0.007143 3.546 0.1385 0.01288 9.297 -BSA_min_21 667.061454772949 26.73 0.8475 4.021 0 0.201 0.007143 3.553 0.1378 0.01324 9.604 -BSA_min_21 668.061454772949 26.58 0.841 4.014 0 0.2007 0.007143 3.559 0.1371 0.01359 9.915 -BSA_min_21 669.061454772949 26.43 0.8346 4.007 0 0.2003 0.007143 3.565 0.1364 0.01395 10.23 -BSA_min_21 670.061454772949 26.28 0.8285 4 0 0.2 0.007143 3.572 0.1358 0.01429 10.52 -BSA_min_21 671.061454772949 26.26 0.8282 3.992 0 0.1996 0.007143 3.578 0.1365 0.01429 10.47 -BSA_min_21 672.061454772949 26.23 0.8278 3.985 0 0.1993 0.007143 3.585 0.1372 0.01429 10.41 -BSA_min_21 673.061454772949 26.2 0.8275 3.978 0 0.1989 0.007143 3.591 0.1379 0.01429 10.36 -BSA_min_21 674.061454772949 26.17 0.8271 3.971 0 0.1985 0.007143 3.598 0.1386 0.01429 10.31 -BSA_min_21 675.061454772949 26.14 0.8268 3.964 0 0.1982 0.007143 3.604 0.1393 0.01429 10.25 -BSA_min_21 676.061454772949 26.11 0.8264 3.957 0 0.1978 0.007143 3.611 0.14 0.01429 10.2 -BSA_min_21 677.061454772949 26.08 0.826 3.95 0 0.1975 0.007143 3.617 0.1408 0.01429 10.15 -BSA_min_21 678.061454772949 26.06 0.8257 3.942 0 0.1971 0.007143 3.624 0.1415 0.01429 10.1 -BSA_min_21 679.061454772949 26.03 0.8253 3.935 0 0.1968 0.007143 3.63 0.1422 0.01429 10.05 -BSA_min_21 680.061454772949 26 0.825 3.928 0 0.1964 0.007143 3.637 0.1429 0.01429 9.997 -BSA_min_21 681.061454772949 25.97 0.8246 3.921 0 0.196 0.007143 3.643 0.1436 0.01429 9.947 -BSA_min_21 682.061454772949 25.94 0.8243 3.914 0 0.1957 0.007143 3.65 0.1443 0.01429 9.898 -BSA_min_21 683.061454772949 25.91 0.8239 3.907 0 0.1953 0.007143 3.657 0.145 0.01429 9.849 -BSA_min_21 684.061454772949 25.88 0.8235 3.9 0 0.195 0.007143 3.663 0.1458 0.01429 9.801 -BSA_min_21 685.061454772949 25.86 0.8232 3.892 0 0.1946 0.007143 3.67 0.1465 0.01429 9.753 -BSA_min_21 686.061454772949 25.83 0.8228 3.885 0 0.1943 0.007143 3.677 0.1472 0.01429 9.706 -BSA_min_21 687.061454772949 25.8 0.8225 3.878 0 0.1939 0.007143 3.684 0.1479 0.01429 9.659 -BSA_min_21 688.061454772949 25.77 0.8221 3.871 0 0.1935 0.007143 3.69 0.1486 0.01429 9.613 -BSA_min_21 689.061454772949 25.74 0.8218 3.864 0 0.1932 0.007143 3.697 0.1493 0.01429 9.567 -BSA_min_21 690.061454772949 25.71 0.8212 3.855 0 0.1928 0.007165 3.717 0.15 0.01431 9.54 -BSA_min_21 691.061454772949 25.56 0.8173 3.827 0 0.1913 0.007522 3.931 0.1496 0.01466 9.801 -BSA_min_21 692.061454772949 25.41 0.8133 3.798 0 0.1899 0.007879 4.149 0.1493 0.01502 10.06 -BSA_min_21 693.061454772949 25.26 0.8094 3.77 0 0.1885 0.008236 4.37 0.1489 0.01538 10.33 -BSA_min_21 694.061454772949 25.11 0.8055 3.741 0 0.1871 0.008593 4.594 0.1485 0.01574 10.59 -BSA_min_21 695.061454772949 24.96 0.8015 3.713 0 0.1856 0.008951 4.822 0.1482 0.01609 10.86 -BSA_min_21 696.061454772949 24.81 0.7976 3.684 0 0.1842 0.009308 5.053 0.1478 0.01645 11.13 -BSA_min_21 697.061454772949 24.66 0.7937 3.655 0 0.1828 0.009665 5.288 0.1475 0.01681 11.4 -BSA_min_21 698.061454772949 24.51 0.7898 3.627 0 0.1813 0.01002 5.527 0.1471 0.01716 11.67 -BSA_min_21 699.061454772949 24.36 0.7858 3.598 0 0.1799 0.01038 5.769 0.1468 0.01752 11.94 -BSA_min_21 700.061454772949 24.21 0.7819 3.57 0 0.1785 0.01074 6.015 0.1464 0.01788 12.21 -BSA_min_21 701.061454772949 24.06 0.778 3.541 0 0.1771 0.01109 6.265 0.146 0.01824 12.49 -BSA_min_21 702.061454772949 23.91 0.774 3.513 0 0.1756 0.01145 6.52 0.1457 0.01859 12.76 -BSA_min_21 703.061454772949 23.76 0.7701 3.484 0 0.1742 0.01181 6.778 0.1453 0.01895 13.04 -BSA_min_21 704.061454772949 23.61 0.7662 3.455 0 0.1728 0.01216 7.041 0.145 0.01931 13.32 -BSA_min_21 705.061454772949 23.46 0.7623 3.427 0 0.1713 0.01252 7.308 0.1446 0.01966 13.6 -BSA_min_21 706.061454772949 23.31 0.7583 3.398 0 0.1699 0.01288 7.58 0.1443 0.02002 13.88 -BSA_min_21 707.061454772949 23.16 0.7544 3.37 0 0.1685 0.01324 7.856 0.1439 0.02038 14.16 -BSA_min_21 708.061454772949 23.01 0.7505 3.341 0 0.1671 0.01359 8.137 0.1435 0.02074 14.45 -BSA_min_21 709.061454772949 22.86 0.7465 3.313 0 0.1656 0.01395 8.423 0.1432 0.02109 14.73 -BSA_min_21 710.061454772949 22.72 0.7431 3.286 0 0.1643 0.01429 8.694 0.1428 0.02143 15 -BSA_min_21 711.061454772949 22.83 0.747 3.293 0 0.1647 0.01429 8.676 0.1421 0.02143 15.08 -BSA_min_21 712.061454772949 22.94 0.751 3.3 0 0.165 0.01429 8.657 0.1414 0.02143 15.16 -BSA_min_21 713.061454772949 23.04 0.7549 3.308 0 0.1654 0.01429 8.638 0.1407 0.02143 15.23 -BSA_min_21 714.061454772949 23.15 0.7588 3.315 0 0.1657 0.01429 8.62 0.14 0.02143 15.31 -BSA_min_21 715.061454772949 23.26 0.7627 3.322 0 0.1661 0.01429 8.601 0.1392 0.02143 15.39 -BSA_min_21 716.061454772949 23.36 0.7667 3.329 0 0.1665 0.01429 8.583 0.1385 0.02143 15.47 -BSA_min_21 717.061454772949 23.47 0.7706 3.336 0 0.1668 0.01429 8.564 0.1378 0.02143 15.55 -BSA_min_21 718.061454772949 23.58 0.7745 3.343 0 0.1672 0.01429 8.546 0.1371 0.02143 15.63 -BSA_min_21 719.061454772949 23.69 0.7785 3.35 0 0.1675 0.01429 8.528 0.1364 0.02143 15.71 -BSA_min_21 720.061454772949 23.79 0.7824 3.358 0 0.1679 0.01429 8.51 0.1357 0.02143 15.79 -BSA_min_21 721.061454772949 23.9 0.7863 3.365 0 0.1682 0.01429 8.491 0.135 0.02143 15.88 -BSA_min_21 722.061454772949 24.01 0.7902 3.372 0 0.1686 0.01429 8.473 0.1342 0.02143 15.96 -BSA_min_21 723.061454772949 24.11 0.7942 3.379 0 0.169 0.01429 8.456 0.1335 0.02143 16.05 -BSA_min_21 724.061454772949 24.22 0.7981 3.386 0 0.1693 0.01429 8.438 0.1328 0.02143 16.13 -BSA_min_21 725.061454772949 24.33 0.802 3.393 0 0.1697 0.01429 8.42 0.1321 0.02143 16.22 -BSA_min_21 726.061454772949 24.44 0.806 3.4 0 0.17 0.01429 8.402 0.1314 0.02143 16.31 -BSA_min_21 727.061454772949 24.54 0.8099 3.408 0 0.1704 0.01429 8.385 0.1307 0.02143 16.4 -BSA_min_21 728.061454772949 24.65 0.8138 3.415 0 0.1707 0.01429 8.367 0.13 0.02143 16.49 -BSA_min_21 729.061454772949 24.76 0.8177 3.422 0 0.1711 0.01429 8.35 0.1292 0.02143 16.58 -BSA_min_21 730.061454772949 24.85 0.821 3.428 0 0.1714 0.01429 8.335 0.1285 0.02143 16.68 -BSA_min_21 731.061454772949 24.67 0.8146 3.413 0 0.1707 0.01429 8.37 0.1267 0.02143 16.92 -BSA_min_21 732.061454772949 24.49 0.8082 3.399 0 0.17 0.01429 8.406 0.1249 0.02143 17.16 -BSA_min_21 733.061454772949 24.31 0.8017 3.385 0 0.1692 0.01429 8.441 0.1231 0.02143 17.41 -BSA_min_21 734.061454772949 24.13 0.7953 3.371 0 0.1685 0.01429 8.477 0.1213 0.02143 17.66 -BSA_min_21 735.061454772949 23.95 0.7889 3.356 0 0.1678 0.01429 8.513 0.1195 0.02143 17.93 -BSA_min_21 736.061454772949 23.77 0.7825 3.342 0 0.1671 0.01429 8.549 0.1177 0.02143 18.2 -BSA_min_21 737.061454772949 23.6 0.776 3.328 0 0.1664 0.01429 8.586 0.116 0.02143 18.48 -BSA_min_21 738.061454772949 23.42 0.7696 3.313 0 0.1657 0.01429 8.623 0.1142 0.02143 18.77 -BSA_min_21 739.061454772949 23.24 0.7632 3.299 0 0.165 0.01429 8.66 0.1124 0.02143 19.07 -BSA_min_21 740.061454772949 23.06 0.7567 3.285 0 0.1642 0.01429 8.698 0.1106 0.02143 19.37 -BSA_min_21 741.061454772949 22.88 0.7503 3.271 0 0.1635 0.01429 8.736 0.1088 0.02143 19.69 -BSA_min_21 742.061454772949 22.7 0.7439 3.256 0 0.1628 0.01429 8.774 0.107 0.02143 20.02 -BSA_min_21 743.061454772949 22.52 0.7375 3.242 0 0.1621 0.01429 8.813 0.1052 0.02143 20.36 -BSA_min_21 744.061454772949 22.35 0.731 3.228 0 0.1614 0.01429 8.852 0.1035 0.02143 20.71 -BSA_min_21 745.061454772949 22.17 0.7246 3.213 0 0.1607 0.01429 8.891 0.1017 0.02143 21.08 -BSA_min_21 746.061454772949 21.99 0.7182 3.199 0 0.16 0.01429 8.931 0.09989 0.02143 21.45 -BSA_min_21 747.061454772949 21.81 0.7117 3.185 0 0.1592 0.01429 8.971 0.0981 0.02143 21.84 -BSA_min_21 748.061454772949 21.63 0.7053 3.171 0 0.1585 0.01429 9.012 0.09632 0.02143 22.25 -BSA_min_21 749.061454772949 21.45 0.6989 3.156 0 0.1578 0.01429 9.052 0.09453 0.02143 22.67 -BSA_min_21 750.061454772949 21.28 0.6928 3.142 0 0.1571 0.01426 9.079 0.09279 0.02141 23.07 -BSA_min_21 751.061454772949 21.22 0.6913 3.128 0 0.1564 0.01391 8.893 0.09172 0.02105 22.95 -BSA_min_21 752.061454772949 21.15 0.6899 3.113 0 0.1557 0.01355 8.704 0.09065 0.02069 22.83 -BSA_min_21 753.061454772949 21.09 0.6885 3.099 0 0.155 0.01319 8.514 0.08958 0.02034 22.7 -BSA_min_21 754.061454772949 21.02 0.6871 3.085 0 0.1542 0.01284 8.321 0.08851 0.01998 22.57 -BSA_min_21 755.061454772949 20.96 0.6856 3.071 0 0.1535 0.01248 8.128 0.08743 0.01962 22.44 -BSA_min_21 756.061454772949 20.9 0.6842 3.056 0 0.1528 0.01212 7.932 0.08636 0.01926 22.31 -BSA_min_21 757.061454772949 20.83 0.6828 3.042 0 0.1521 0.01176 7.734 0.08529 0.01891 22.17 -BSA_min_21 758.061454772949 20.77 0.6813 3.028 0 0.1514 0.01141 7.535 0.08422 0.01855 22.03 -BSA_min_21 759.061454772949 20.7 0.6799 3.013 0 0.1507 0.01105 7.334 0.08315 0.01819 21.88 -BSA_min_21 760.061454772949 20.64 0.6785 2.999 0 0.15 0.01069 7.13 0.08208 0.01784 21.73 -BSA_min_21 761.061454772949 20.57 0.6771 2.985 0 0.1492 0.01034 6.925 0.08101 0.01748 21.58 -BSA_min_21 762.061454772949 20.51 0.6756 2.971 0 0.1485 0.009978 6.718 0.07993 0.01712 21.42 -BSA_min_21 763.061454772949 20.45 0.6742 2.956 0 0.1478 0.009621 6.509 0.07886 0.01676 21.26 -BSA_min_21 764.061454772949 20.38 0.6728 2.942 0 0.1471 0.009264 6.298 0.07779 0.01641 21.09 -BSA_min_21 765.061454772949 20.32 0.6713 2.928 0 0.1464 0.008907 6.084 0.07672 0.01605 20.92 -BSA_min_21 766.061454772949 20.25 0.6699 2.913 0 0.1457 0.008549 5.869 0.07565 0.01569 20.74 -BSA_min_21 767.061454772949 20.19 0.6685 2.899 0 0.145 0.008192 5.652 0.07458 0.01534 20.56 -BSA_min_21 768.061454772949 20.12 0.6671 2.885 0 0.1442 0.007835 5.432 0.07351 0.01498 20.38 -BSA_min_21 769.061454772949 20.06 0.6656 2.871 0 0.1435 0.007478 5.21 0.07243 0.01462 20.19 -BSA_min_21 770.061454772949 20 0.6641 2.858 0 0.1429 0.007165 5.015 0.07143 0.01431 20.03 -BSA_min_21 771.061454772949 19.98 0.6616 2.865 0 0.1432 0.007522 5.251 0.07143 0.01466 20.53 -BSA_min_21 772.061454772949 19.96 0.6591 2.872 0 0.1436 0.007879 5.487 0.07143 0.01502 21.03 -BSA_min_21 773.061454772949 19.93 0.6566 2.879 0 0.144 0.008236 5.722 0.07143 0.01538 21.53 -BSA_min_21 774.061454772949 19.91 0.6541 2.886 0 0.1443 0.008593 5.955 0.07143 0.01574 22.03 -BSA_min_21 775.061454772949 19.89 0.6516 2.893 0 0.1447 0.008951 6.187 0.07143 0.01609 22.53 -BSA_min_21 776.061454772949 19.87 0.6491 2.9 0 0.145 0.009308 6.418 0.07143 0.01645 23.03 -BSA_min_21 777.061454772949 19.85 0.6466 2.908 0 0.1454 0.009665 6.648 0.07143 0.01681 23.53 -BSA_min_21 778.061454772949 19.83 0.6441 2.915 0 0.1457 0.01002 6.877 0.07143 0.01716 24.03 -BSA_min_21 779.061454772949 19.81 0.6416 2.922 0 0.1461 0.01038 7.104 0.07143 0.01752 24.53 -BSA_min_21 780.061454772949 19.78 0.6391 2.929 0 0.1465 0.01074 7.331 0.07143 0.01788 25.03 -BSA_min_21 781.061454772949 19.76 0.6366 2.936 0 0.1468 0.01109 7.556 0.07143 0.01824 25.53 -BSA_min_21 782.061454772949 19.74 0.6341 2.943 0 0.1472 0.01145 7.781 0.07143 0.01859 26.03 -BSA_min_21 783.061454772949 19.72 0.6316 2.95 0 0.1475 0.01181 8.004 0.07143 0.01895 26.53 -BSA_min_21 784.061454772949 19.7 0.6291 2.958 0 0.1479 0.01216 8.226 0.07143 0.01931 27.03 -BSA_min_21 785.061454772949 19.68 0.6266 2.965 0 0.1482 0.01252 8.447 0.07143 0.01966 27.53 -BSA_min_21 786.061454772949 19.66 0.6241 2.972 0 0.1486 0.01288 8.667 0.07143 0.02002 28.03 -BSA_min_21 787.061454772949 19.63 0.6216 2.979 0 0.149 0.01324 8.886 0.07143 0.02038 28.53 -BSA_min_21 788.061454772949 19.61 0.6191 2.986 0 0.1493 0.01359 9.104 0.07143 0.02074 29.03 -BSA_min_21 789.061454772949 19.59 0.6166 2.993 0 0.1497 0.01395 9.321 0.07143 0.02109 29.53 -BSA_min_21 790.061454772949 19.57 0.6143 2.999 0 0.15 0.01429 9.527 0.07138 0.02141 29.99 -BSA_min_21 791.061454772949 19.53 0.6139 2.985 0 0.1492 0.01429 9.572 0.07067 0.02105 29.79 -BSA_min_21 792.061454772949 19.5 0.6135 2.971 0 0.1485 0.01429 9.618 0.06996 0.02069 29.58 -BSA_min_21 793.061454772949 19.46 0.6132 2.956 0 0.1478 0.01429 9.665 0.06924 0.02034 29.37 -BSA_min_21 794.061454772949 19.43 0.6128 2.942 0 0.1471 0.01429 9.712 0.06853 0.01998 29.15 -BSA_min_21 795.061454772949 19.39 0.6125 2.928 0 0.1464 0.01429 9.759 0.06781 0.01962 28.93 -BSA_min_21 796.061454772949 19.35 0.6121 2.913 0 0.1457 0.01429 9.807 0.0671 0.01926 28.71 -BSA_min_21 797.061454772949 19.32 0.6118 2.899 0 0.145 0.01429 9.855 0.06638 0.01891 28.48 -BSA_min_21 798.061454772949 19.28 0.6114 2.885 0 0.1442 0.01429 9.904 0.06567 0.01855 28.25 -BSA_min_21 799.061454772949 19.25 0.611 2.871 0 0.1435 0.01429 9.953 0.06496 0.01819 28.01 -BSA_min_21 800.061454772949 19.21 0.6107 2.856 0 0.1428 0.01429 10 0.06424 0.01784 27.76 -BSA_min_21 801.061454772949 19.18 0.6103 2.842 0 0.1421 0.01429 10.05 0.06353 0.01748 27.51 -BSA_min_21 802.061454772949 19.14 0.61 2.828 0 0.1414 0.01429 10.1 0.06281 0.01712 27.26 -BSA_min_21 803.061454772949 19.1 0.6096 2.813 0 0.1407 0.01429 10.16 0.0621 0.01676 27 -BSA_min_21 804.061454772949 19.07 0.6093 2.799 0 0.14 0.01429 10.21 0.06138 0.01641 26.73 -BSA_min_21 805.061454772949 19.03 0.6089 2.785 0 0.1392 0.01429 10.26 0.06067 0.01605 26.45 -BSA_min_21 806.061454772949 19 0.6085 2.771 0 0.1385 0.01429 10.31 0.05996 0.01569 26.17 -BSA_min_21 807.061454772949 18.96 0.6082 2.756 0 0.1378 0.01429 10.37 0.05924 0.01534 25.89 -BSA_min_21 808.061454772949 18.93 0.6078 2.742 0 0.1371 0.01429 10.42 0.05853 0.01498 25.59 -BSA_min_21 809.061454772949 18.89 0.6075 2.728 0 0.1364 0.01429 10.47 0.05781 0.01462 25.29 -BSA_min_21 810.061454772949 18.85 0.6067 2.715 0 0.1357 0.01429 10.52 0.05716 0.01429 24.99 -BSA_min_21 811.061454772949 18.75 0.6003 2.722 0 0.1361 0.01429 10.5 0.05752 0.01429 24.84 -BSA_min_21 812.061454772949 18.65 0.5939 2.729 0 0.1365 0.01429 10.47 0.05788 0.01429 24.68 -BSA_min_21 813.061454772949 18.55 0.5875 2.736 0 0.1368 0.01429 10.44 0.05824 0.01429 24.53 -BSA_min_21 814.061454772949 18.45 0.581 2.743 0 0.1372 0.01429 10.41 0.05859 0.01429 24.38 -BSA_min_21 815.061454772949 18.35 0.5746 2.75 0 0.1375 0.01429 10.39 0.05895 0.01429 24.23 -BSA_min_21 816.061454772949 18.25 0.5682 2.758 0 0.1379 0.01429 10.36 0.05931 0.01429 24.09 -BSA_min_21 817.061454772949 18.15 0.5617 2.765 0 0.1382 0.01429 10.33 0.05966 0.01429 23.94 -BSA_min_21 818.061454772949 18.05 0.5553 2.772 0 0.1386 0.01429 10.31 0.06002 0.01429 23.8 -BSA_min_21 819.061454772949 17.95 0.5489 2.779 0 0.139 0.01429 10.28 0.06038 0.01429 23.66 -BSA_min_21 820.061454772949 17.85 0.5425 2.786 0 0.1393 0.01429 10.25 0.06074 0.01429 23.52 -BSA_min_21 821.061454772949 17.75 0.536 2.793 0 0.1397 0.01429 10.23 0.06109 0.01429 23.38 -BSA_min_21 822.061454772949 17.65 0.5296 2.8 0 0.14 0.01429 10.2 0.06145 0.01429 23.25 -BSA_min_21 823.061454772949 17.55 0.5232 2.808 0 0.1404 0.01429 10.18 0.06181 0.01429 23.11 -BSA_min_21 824.061454772949 17.45 0.5167 2.815 0 0.1407 0.01429 10.15 0.06216 0.01429 22.98 -BSA_min_21 825.061454772949 17.35 0.5103 2.822 0 0.1411 0.01429 10.13 0.06252 0.01429 22.85 -BSA_min_21 826.061454772949 17.25 0.5039 2.829 0 0.1415 0.01429 10.1 0.06288 0.01429 22.72 -BSA_min_21 827.061454772949 17.15 0.4975 2.836 0 0.1418 0.01429 10.07 0.06324 0.01429 22.59 -BSA_min_21 828.061454772949 17.05 0.491 2.843 0 0.1422 0.01429 10.05 0.06359 0.01429 22.46 -BSA_min_21 829.061454772949 16.95 0.4846 2.85 0 0.1425 0.01429 10.02 0.06395 0.01429 22.34 -BSA_min_21 830.061454772949 16.86 0.4784 2.857 0 0.1429 0.01426 9.985 0.06426 0.01426 22.2 -BSA_min_21 831.061454772949 16.83 0.4763 2.857 0 0.1429 0.01391 9.735 0.06391 0.01391 21.76 -BSA_min_21 832.061454772949 16.8 0.4742 2.857 0 0.1429 0.01355 9.485 0.06355 0.01355 21.32 -BSA_min_21 833.061454772949 16.77 0.472 2.857 0 0.1429 0.01319 9.235 0.06319 0.01319 20.88 -BSA_min_21 834.061454772949 16.74 0.4699 2.857 0 0.1429 0.01284 8.985 0.06284 0.01284 20.43 -BSA_min_21 835.061454772949 16.71 0.4677 2.857 0 0.1429 0.01248 8.735 0.06248 0.01248 19.97 -BSA_min_21 836.061454772949 16.68 0.4656 2.857 0 0.1429 0.01212 8.485 0.06212 0.01212 19.51 -BSA_min_21 837.061454772949 16.66 0.4634 2.857 0 0.1429 0.01176 8.235 0.06176 0.01176 19.05 -BSA_min_21 838.061454772949 16.63 0.4613 2.857 0 0.1429 0.01141 7.985 0.06141 0.01141 18.58 -BSA_min_21 839.061454772949 16.6 0.4592 2.857 0 0.1429 0.01105 7.735 0.06105 0.01105 18.1 -BSA_min_21 840.061454772949 16.57 0.457 2.857 0 0.1429 0.01069 7.485 0.06069 0.01069 17.62 -BSA_min_21 841.061454772949 16.54 0.4549 2.857 0 0.1429 0.01034 7.235 0.06034 0.01034 17.13 -BSA_min_21 842.061454772949 16.51 0.4527 2.857 0 0.1429 0.009978 6.985 0.05998 0.009978 16.64 -BSA_min_21 843.061454772949 16.48 0.4506 2.857 0 0.1429 0.009621 6.735 0.05962 0.009621 16.14 -BSA_min_21 844.061454772949 16.46 0.4484 2.857 0 0.1429 0.009264 6.485 0.05926 0.009264 15.63 -BSA_min_21 845.061454772949 16.43 0.4463 2.857 0 0.1429 0.008907 6.235 0.05891 0.008907 15.12 -BSA_min_21 846.061454772949 16.4 0.4442 2.857 0 0.1429 0.008549 5.985 0.05855 0.008549 14.6 -BSA_min_21 847.061454772949 16.37 0.442 2.857 0 0.1429 0.008192 5.735 0.05819 0.008192 14.08 -BSA_min_21 848.061454772949 16.34 0.4399 2.857 0 0.1429 0.007835 5.485 0.05784 0.007835 13.55 -BSA_min_21 849.061454772949 16.31 0.4377 2.857 0 0.1429 0.007478 5.235 0.05748 0.007478 13.01 -BSA_min_21 850.061454772949 16.27 0.4354 2.855 0 0.1427 0.007143 5.004 0.05712 0.007143 12.5 -BSA_min_21 851.061454772949 16.07 0.4296 2.819 0 0.141 0.007143 5.067 0.05676 0.007143 12.58 -BSA_min_21 852.061454772949 15.86 0.4239 2.784 0 0.1392 0.007143 5.132 0.05641 0.007143 12.66 -BSA_min_21 853.061454772949 15.65 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13.61 -BSA_min_21 864.061454772949 13.37 0.3554 2.355 0 0.1177 0.007143 6.066 0.05212 0.007143 13.7 -BSA_min_21 865.061454772949 13.17 0.3496 2.319 0 0.116 0.007143 6.16 0.05176 0.007143 13.8 -BSA_min_21 866.061454772949 12.96 0.3439 2.284 0 0.1142 0.007143 6.256 0.05141 0.007143 13.89 -BSA_min_21 867.061454772949 12.75 0.3382 2.248 0 0.1124 0.007143 6.355 0.05105 0.007143 13.99 -BSA_min_21 868.061454772949 12.54 0.3325 2.212 0 0.1106 0.007143 6.458 0.05069 0.007143 14.09 -BSA_min_21 869.061454772949 12.34 0.3268 2.176 0 0.1088 0.007143 6.564 0.05034 0.007143 14.19 -BSA_min_21 870.061454772949 12.14 0.3215 2.142 0 0.1071 0.007143 6.669 0.05 0.007143 14.29 -BSA_min_21 871.061454772949 12.1 0.3218 2.128 0 0.1064 0.007143 6.714 0.05 0.007143 14.29 -BSA_min_21 872.061454772949 12.07 0.3222 2.113 0 0.1057 0.007143 6.76 0.05 0.007143 14.29 -BSA_min_21 873.061454772949 12.03 0.3225 2.099 0 0.105 0.007143 6.806 0.05 0.007143 14.29 -BSA_min_21 874.061454772949 12 0.3229 2.085 0 0.1042 0.007143 6.852 0.05 0.007143 14.29 -BSA_min_21 875.061454772949 11.96 0.3232 2.071 0 0.1035 0.007143 6.899 0.05 0.007143 14.29 -BSA_min_21 876.061454772949 11.93 0.3236 2.056 0 0.1028 0.007143 6.947 0.05 0.007143 14.29 -BSA_min_21 877.061454772949 11.89 0.324 2.042 0 0.1021 0.007143 6.996 0.05 0.007143 14.29 -BSA_min_21 878.061454772949 11.85 0.3243 2.028 0 0.1014 0.007143 7.045 0.05 0.007143 14.29 -BSA_min_21 879.061454772949 11.82 0.3247 2.013 0 0.1007 0.007143 7.095 0.05 0.007143 14.29 -BSA_min_21 880.061454772949 11.78 0.325 1.999 0 0.09996 0.007143 7.146 0.05 0.007143 14.29 -BSA_min_21 881.061454772949 11.75 0.3254 1.985 0 0.09924 0.007143 7.197 0.05 0.007143 14.29 -BSA_min_21 882.061454772949 11.71 0.3257 1.971 0 0.09853 0.007143 7.25 0.05 0.007143 14.29 -BSA_min_21 883.061454772949 11.68 0.3261 1.956 0 0.09781 0.007143 7.303 0.05 0.007143 14.29 -BSA_min_21 884.061454772949 11.64 0.3265 1.942 0 0.0971 0.007143 7.356 0.05 0.007143 14.29 -BSA_min_21 885.061454772949 11.6 0.3268 1.928 0 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896.061454772949 11.34 0.3264 1.857 0 0.09286 0.007143 7.692 0.05866 0.009308 15.87 -BSA_min_21 897.061454772949 11.33 0.326 1.857 0 0.09286 0.007143 7.692 0.06009 0.009665 16.08 -BSA_min_21 898.061454772949 11.31 0.3257 1.857 0 0.09286 0.007143 7.692 0.06152 0.01002 16.29 -BSA_min_21 899.061454772949 11.3 0.3253 1.857 0 0.09286 0.007143 7.692 0.06294 0.01038 16.49 -BSA_min_21 900.061454772949 11.28 0.325 1.857 0 0.09286 0.007143 7.692 0.06437 0.01074 16.68 -BSA_min_21 901.061454772949 11.27 0.3246 1.857 0 0.09286 0.007143 7.692 0.0658 0.01109 16.86 -BSA_min_21 902.061454772949 11.26 0.3243 1.857 0 0.09286 0.007143 7.692 0.06723 0.01145 17.03 -BSA_min_21 903.061454772949 11.24 0.3239 1.857 0 0.09286 0.007143 7.692 0.06866 0.01181 17.2 -BSA_min_21 904.061454772949 11.23 0.3235 1.857 0 0.09286 0.007143 7.692 0.07009 0.01216 17.36 -BSA_min_21 905.061454772949 11.21 0.3232 1.857 0 0.09286 0.007143 7.692 0.07152 0.01252 17.51 -BSA_min_21 906.061454772949 11.2 0.3228 1.857 0 0.09286 0.007143 7.692 0.07294 0.01288 17.66 -BSA_min_21 907.061454772949 11.18 0.3225 1.857 0 0.09286 0.007143 7.692 0.07437 0.01324 17.8 -BSA_min_21 908.061454772949 11.17 0.3221 1.857 0 0.09286 0.007143 7.692 0.0758 0.01359 17.93 -BSA_min_21 909.061454772949 11.16 0.3218 1.857 0 0.09286 0.007143 7.692 0.07723 0.01395 18.06 -BSA_min_21 910.061454772949 11.14 0.3213 1.856 0 0.09281 0.007121 7.672 0.07855 0.01426 18.16 -BSA_min_21 911.061454772949 11.03 0.3184 1.842 0 0.0921 0.006764 7.344 0.07819 0.01391 17.79 -BSA_min_21 912.061454772949 10.92 0.3155 1.828 0 0.09138 0.006407 7.011 0.07784 0.01355 17.41 -BSA_min_21 913.061454772949 10.81 0.3127 1.813 0 0.09067 0.006049 6.672 0.07748 0.01319 17.03 -BSA_min_21 914.061454772949 10.71 0.3098 1.799 0 0.08996 0.005692 6.328 0.07712 0.01284 16.64 -BSA_min_21 915.061454772949 10.6 0.307 1.785 0 0.08924 0.005335 5.978 0.07676 0.01248 16.26 -BSA_min_21 916.061454772949 10.49 0.3041 1.771 0 0.08853 0.004978 5.623 0.07641 0.01212 15.86 -BSA_min_21 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0.1357 0 0 -BSA_min_22 505.18692779541 21.46 0.6746 3.325 0 0.1663 0 0 0.1357 0 0 -BSA_min_22 506.18692779541 21.46 0.6725 3.347 0 0.1673 0 0 0.1357 0 0 -BSA_min_22 507.18692779541 21.45 0.6703 3.368 0 0.1684 0 0 0.1357 0 0 -BSA_min_22 508.18692779541 21.44 0.6682 3.39 0 0.1695 0 0 0.1357 0 0 -BSA_min_22 509.18692779541 21.43 0.666 3.411 0 0.1706 0 0 0.1357 0 0 -BSA_min_22 510.18692779541 21.45 0.6642 3.433 0 0.1716 6.676E-05 0.0389 0.1362 0.0001335 0.09805 -BSA_min_22 511.18692779541 21.55 0.6639 3.454 0 0.1727 0.0004239 0.2455 0.1387 0.0008478 0.6113 -BSA_min_22 512.18692779541 21.65 0.6635 3.475 0 0.1738 0.000781 0.4495 0.1412 0.001562 1.106 -BSA_min_22 513.18692779541 21.75 0.6631 3.497 0 0.1748 0.001138 0.651 0.1437 0.002276 1.584 -BSA_min_22 514.18692779541 21.85 0.6628 3.518 0 0.1759 0.001495 0.85 0.1462 0.002991 2.046 -BSA_min_22 515.18692779541 21.95 0.6624 3.54 0 0.177 0.001852 1.047 0.1487 0.003705 2.492 -BSA_min_22 516.18692779541 22.05 0.6621 3.561 0 0.1781 0.00221 1.241 0.1512 0.004419 2.923 -BSA_min_22 517.18692779541 22.15 0.6617 3.583 0 0.1791 0.002567 1.433 0.1537 0.005134 3.34 -BSA_min_22 518.18692779541 22.25 0.6614 3.604 0 0.1802 0.002924 1.623 0.1562 0.005848 3.744 -BSA_min_22 519.18692779541 22.35 0.661 3.625 0 0.1813 0.003281 1.81 0.1587 0.006562 4.135 -BSA_min_22 520.18692779541 22.45 0.6606 3.647 0 0.1823 0.003638 1.995 0.1612 0.007276 4.514 -BSA_min_22 521.18692779541 22.55 0.6603 3.668 0 0.1834 0.003995 2.178 0.1637 0.007991 4.882 -BSA_min_22 522.18692779541 22.65 0.6599 3.69 0 0.1845 0.004352 2.359 0.1662 0.008705 5.238 -BSA_min_22 523.18692779541 22.75 0.6596 3.711 0 0.1856 0.00471 2.538 0.1687 0.009419 5.584 -BSA_min_22 524.18692779541 22.85 0.6592 3.733 0 0.1866 0.005067 2.715 0.1712 0.01013 5.92 -BSA_min_22 525.18692779541 22.95 0.6589 3.754 0 0.1877 0.005424 2.89 0.1737 0.01085 6.246 -BSA_min_22 526.18692779541 23.05 0.6585 3.775 0 0.1888 0.005781 3.062 0.1762 0.01156 6.563 -BSA_min_22 527.18692779541 23.15 0.6581 3.797 0 0.1898 0.006138 3.233 0.1787 0.01228 6.871 -BSA_min_22 528.18692779541 23.25 0.6578 3.818 0 0.1909 0.006495 3.402 0.1812 0.01299 7.17 -BSA_min_22 529.18692779541 23.35 0.6574 3.84 0 0.192 0.006852 3.569 0.1837 0.0137 7.461 -BSA_min_22 530.18692779541 23.44 0.6569 3.862 0 0.1931 0.007143 3.699 0.1858 0.01429 7.687 -BSA_min_22 531.18692779541 23.48 0.6559 3.891 0 0.1946 0.007143 3.671 0.1866 0.01429 7.657 -BSA_min_22 532.18692779541 23.52 0.6548 3.92 0 0.196 0.007143 3.645 0.1873 0.01429 7.628 -BSA_min_22 533.18692779541 23.57 0.6537 3.948 0 0.1974 0.007143 3.618 0.188 0.01429 7.599 -BSA_min_22 534.18692779541 23.61 0.6527 3.977 0 0.1988 0.007143 3.592 0.1887 0.01429 7.57 -BSA_min_22 535.18692779541 23.65 0.6516 4.005 0 0.2003 0.007143 3.567 0.1894 0.01429 7.542 -BSA_min_22 536.18692779541 23.69 0.6505 4.034 0 0.2017 0.007143 3.541 0.1901 0.01429 7.514 -BSA_min_22 537.18692779541 23.74 0.6494 4.062 0 0.2031 0.007143 3.516 0.1908 0.01429 7.485 -BSA_min_22 538.18692779541 23.78 0.6484 4.091 0 0.2046 0.007143 3.492 0.1916 0.01429 7.457 -BSA_min_22 539.18692779541 23.82 0.6473 4.12 0 0.206 0.007143 3.468 0.1923 0.01429 7.43 -BSA_min_22 540.18692779541 23.87 0.6462 4.148 0 0.2074 0.007143 3.444 0.193 0.01429 7.402 -BSA_min_22 541.18692779541 23.91 0.6452 4.177 0 0.2088 0.007143 3.42 0.1937 0.01429 7.375 -BSA_min_22 542.18692779541 23.95 0.6441 4.205 0 0.2103 0.007143 3.397 0.1944 0.01429 7.348 -BSA_min_22 543.18692779541 23.99 0.643 4.234 0 0.2117 0.007143 3.374 0.1951 0.01429 7.321 -BSA_min_22 544.18692779541 24.04 0.6419 4.262 0 0.2131 0.007143 3.352 0.1958 0.01429 7.294 -BSA_min_22 545.18692779541 24.08 0.6409 4.291 0 0.2146 0.007143 3.329 0.1966 0.01429 7.268 -BSA_min_22 546.18692779541 24.12 0.6398 4.32 0 0.216 0.007143 3.307 0.1973 0.01429 7.241 -BSA_min_22 547.18692779541 24.17 0.6387 4.348 0 0.2174 0.007143 3.285 0.198 0.01429 7.215 -BSA_min_22 548.18692779541 24.21 0.6377 4.377 0 0.2188 0.007143 3.264 0.1987 0.01429 7.189 -BSA_min_22 549.18692779541 24.25 0.6366 4.405 0 0.2203 0.007143 3.243 0.1994 0.01429 7.164 -BSA_min_22 550.18692779541 24.28 0.6354 4.43 0 0.2215 0.007143 3.225 0.2 0.01429 7.143 -BSA_min_22 551.18692779541 24.27 0.634 4.437 0 0.2219 0.007143 3.22 0.2 0.01429 7.143 -BSA_min_22 552.18692779541 24.25 0.6326 4.444 0 0.2222 0.007143 3.214 0.2 0.01429 7.143 -BSA_min_22 553.18692779541 24.24 0.6312 4.451 0 0.2226 0.007143 3.209 0.2 0.01429 7.143 -BSA_min_22 554.18692779541 24.23 0.6297 4.458 0 0.2229 0.007143 3.204 0.2 0.01429 7.143 -BSA_min_22 555.18692779541 24.21 0.6283 4.466 0 0.2233 0.007143 3.199 0.2 0.01429 7.143 -BSA_min_22 556.18692779541 24.2 0.6269 4.473 0 0.2236 0.007143 3.194 0.2 0.01429 7.143 -BSA_min_22 557.18692779541 24.18 0.6254 4.48 0 0.224 0.007143 3.189 0.2 0.01429 7.143 -BSA_min_22 558.18692779541 24.17 0.624 4.487 0 0.2244 0.007143 3.184 0.2 0.01429 7.143 -BSA_min_22 559.18692779541 24.15 0.6226 4.494 0 0.2247 0.007143 3.179 0.2 0.01429 7.143 -BSA_min_22 560.18692779541 24.14 0.6212 4.501 0 0.2251 0.007143 3.174 0.2 0.01429 7.143 -BSA_min_22 561.18692779541 24.13 0.6197 4.508 0 0.2254 0.007143 3.169 0.2 0.01429 7.143 -BSA_min_22 562.18692779541 24.11 0.6183 4.516 0 0.2258 0.007143 3.164 0.2 0.01429 7.143 -BSA_min_22 563.18692779541 24.1 0.6169 4.523 0 0.2261 0.007143 3.159 0.2 0.01429 7.143 -BSA_min_22 564.18692779541 24.08 0.6154 4.53 0 0.2265 0.007143 3.154 0.2 0.01429 7.143 -BSA_min_22 565.18692779541 24.07 0.614 4.537 0 0.2269 0.007143 3.149 0.2 0.01429 7.143 -BSA_min_22 566.18692779541 24.05 0.6126 4.544 0 0.2272 0.007143 3.144 0.2 0.01429 7.143 -BSA_min_22 567.18692779541 24.04 0.6112 4.551 0 0.2276 0.007143 3.139 0.2 0.01429 7.143 -BSA_min_22 568.18692779541 24.03 0.6097 4.558 0 0.2279 0.007143 3.134 0.2 0.01429 7.143 -BSA_min_22 569.18692779541 24.01 0.6083 4.566 0 0.2283 0.007143 3.129 0.2 0.01429 7.143 -BSA_min_22 570.18692779541 23.96 0.6063 4.563 0 0.2282 0.007143 3.13 0.1997 0.01429 7.155 -BSA_min_22 571.18692779541 23.76 0.6016 4.521 0 0.226 0.007143 3.16 0.1979 0.01429 7.219 -BSA_min_22 572.18692779541 23.56 0.597 4.478 0 0.2239 0.007143 3.19 0.1961 0.01429 7.285 -BSA_min_22 573.18692779541 23.36 0.5923 4.435 0 0.2217 0.007143 3.221 0.1943 0.01429 7.352 -BSA_min_22 574.18692779541 23.16 0.5877 4.392 0 0.2196 0.007143 3.253 0.1925 0.01429 7.42 -BSA_min_22 575.18692779541 22.96 0.5831 4.349 0 0.2175 0.007143 3.285 0.1907 0.01429 7.49 -BSA_min_22 576.18692779541 22.76 0.5784 4.306 0 0.2153 0.007143 3.317 0.189 0.01429 7.561 -BSA_min_22 577.18692779541 22.56 0.5738 4.263 0 0.2132 0.007143 3.351 0.1872 0.01429 7.633 -BSA_min_22 578.18692779541 22.36 0.5691 4.221 0 0.211 0.007143 3.385 0.1854 0.01429 7.706 -BSA_min_22 579.18692779541 22.16 0.5645 4.178 0 0.2089 0.007143 3.42 0.1836 0.01429 7.781 -BSA_min_22 580.18692779541 21.96 0.5598 4.135 0 0.2067 0.007143 3.455 0.1818 0.01429 7.858 -BSA_min_22 581.18692779541 21.76 0.5552 4.092 0 0.2046 0.007143 3.491 0.18 0.01429 7.935 -BSA_min_22 582.18692779541 21.56 0.5506 4.049 0 0.2025 0.007143 3.528 0.1782 0.01429 8.015 -BSA_min_22 583.18692779541 21.36 0.5459 4.006 0 0.2003 0.007143 3.566 0.1765 0.01429 8.096 -BSA_min_22 584.18692779541 21.16 0.5413 3.963 0 0.1982 0.007143 3.604 0.1747 0.01429 8.179 -BSA_min_22 585.18692779541 20.96 0.5366 3.921 0 0.196 0.007143 3.644 0.1729 0.01429 8.263 -BSA_min_22 586.18692779541 20.76 0.532 3.878 0 0.1939 0.007143 3.684 0.1711 0.01429 8.35 -BSA_min_22 587.18692779541 20.56 0.5273 3.835 0 0.1917 0.007143 3.725 0.1693 0.01429 8.438 -BSA_min_22 588.18692779541 20.36 0.5227 3.792 0 0.1896 0.007143 3.767 0.1675 0.01429 8.528 -BSA_min_22 589.18692779541 20.16 0.5181 3.749 0 0.1875 0.007143 3.81 0.1657 0.01429 8.619 -BSA_min_22 590.18692779541 19.98 0.5135 3.713 0 0.1856 0.007143 3.848 0.1641 0.01429 8.706 -BSA_min_22 591.18692779541 19.86 0.5092 3.706 0 0.1853 0.007143 3.855 0.163 0.01429 8.763 -BSA_min_22 592.18692779541 19.75 0.5049 3.699 0 0.1849 0.007143 3.862 0.1619 0.01429 8.821 -BSA_min_22 593.18692779541 19.64 0.5006 3.692 0 0.1846 0.007143 3.87 0.1609 0.01429 8.88 -BSA_min_22 594.18692779541 19.52 0.4963 3.684 0 0.1842 0.007143 3.877 0.1598 0.01429 8.94 -BSA_min_22 595.18692779541 19.41 0.4921 3.677 0 0.1839 0.007143 3.885 0.1587 0.01429 9 -BSA_min_22 596.18692779541 19.29 0.4878 3.67 0 0.1835 0.007143 3.892 0.1577 0.01429 9.061 -BSA_min_22 597.18692779541 19.18 0.4835 3.663 0 0.1831 0.007143 3.9 0.1566 0.01429 9.123 -BSA_min_22 598.18692779541 19.06 0.4792 3.656 0 0.1828 0.007143 3.908 0.1555 0.01429 9.186 -BSA_min_22 599.18692779541 18.95 0.4749 3.649 0 0.1824 0.007143 3.915 0.1544 0.01429 9.25 -BSA_min_22 600.18692779541 18.84 0.4706 3.642 0 0.1821 0.007143 3.923 0.1534 0.01429 9.314 -BSA_min_22 601.18692779541 18.72 0.4663 3.634 0 0.1817 0.007143 3.931 0.1523 0.01429 9.38 -BSA_min_22 602.18692779541 18.61 0.4621 3.627 0 0.1814 0.007143 3.938 0.1512 0.01429 9.446 -BSA_min_22 603.18692779541 18.49 0.4578 3.62 0 0.181 0.007143 3.946 0.1502 0.01429 9.514 -BSA_min_22 604.18692779541 18.38 0.4535 3.613 0 0.1806 0.007143 3.954 0.1491 0.01429 9.582 -BSA_min_22 605.18692779541 18.26 0.4492 3.606 0 0.1803 0.007143 3.962 0.148 0.01429 9.652 -BSA_min_22 606.18692779541 18.15 0.4449 3.599 0 0.1799 0.007143 3.97 0.1469 0.01429 9.722 -BSA_min_22 607.18692779541 18.04 0.4406 3.592 0 0.1796 0.007143 3.978 0.1459 0.01429 9.793 -BSA_min_22 608.18692779541 17.92 0.4363 3.584 0 0.1792 0.007143 3.986 0.1448 0.01429 9.866 -BSA_min_22 609.18692779541 17.81 0.4321 3.577 0 0.1789 0.007143 3.994 0.1437 0.01429 9.939 -BSA_min_22 610.18692779541 17.7 0.4282 3.569 0 0.1784 0.007143 4.003 0.1429 0.01429 10 -BSA_min_22 611.18692779541 17.62 0.426 3.554 0 0.1777 0.007143 4.019 0.1429 0.01429 10 -BSA_min_22 612.18692779541 17.54 0.4239 3.54 0 0.177 0.007143 4.035 0.1429 0.01429 10 -BSA_min_22 613.18692779541 17.46 0.4217 3.526 0 0.1763 0.007143 4.052 0.1429 0.01429 10 -BSA_min_22 614.18692779541 17.39 0.4196 3.512 0 0.1756 0.007143 4.068 0.1429 0.01429 10 -BSA_min_22 615.18692779541 17.31 0.4175 3.497 0 0.1749 0.007143 4.085 0.1429 0.01429 10 -BSA_min_22 616.18692779541 17.23 0.4153 3.483 0 0.1742 0.007143 4.102 0.1429 0.01429 10 -BSA_min_22 617.18692779541 17.15 0.4132 3.469 0 0.1734 0.007143 4.118 0.1429 0.01429 10 -BSA_min_22 618.18692779541 17.07 0.411 3.454 0 0.1727 0.007143 4.135 0.1429 0.01429 10 -BSA_min_22 619.18692779541 16.99 0.4089 3.44 0 0.172 0.007143 4.153 0.1429 0.01429 10 -BSA_min_22 620.18692779541 16.91 0.4067 3.426 0 0.1713 0.007143 4.17 0.1429 0.01429 10 -BSA_min_22 621.18692779541 16.84 0.4046 3.412 0 0.1706 0.007143 4.187 0.1429 0.01429 10 -BSA_min_22 622.18692779541 16.76 0.4025 3.397 0 0.1699 0.007143 4.205 0.1429 0.01429 10 -BSA_min_22 623.18692779541 16.68 0.4003 3.383 0 0.1692 0.007143 4.223 0.1429 0.01429 10 -BSA_min_22 624.18692779541 16.6 0.3982 3.369 0 0.1684 0.007143 4.241 0.1429 0.01429 10 -BSA_min_22 625.18692779541 16.52 0.396 3.354 0 0.1677 0.007143 4.259 0.1429 0.01429 10 -BSA_min_22 626.18692779541 16.44 0.3939 3.34 0 0.167 0.007143 4.277 0.1429 0.01429 10 -BSA_min_22 627.18692779541 16.36 0.3917 3.326 0 0.1663 0.007143 4.295 0.1429 0.01429 10 -BSA_min_22 628.18692779541 16.29 0.3896 3.312 0 0.1656 0.007143 4.314 0.1429 0.01429 10 -BSA_min_22 629.18692779541 16.21 0.3875 3.297 0 0.1649 0.007143 4.333 0.1429 0.01429 10 -BSA_min_22 630.18692779541 16.13 0.3855 3.283 0 0.1642 0.007143 4.351 0.1429 0.01429 9.995 -BSA_min_22 631.18692779541 16.08 0.3844 3.269 0 0.1634 0.007143 4.37 0.1433 0.01429 9.97 -BSA_min_22 632.18692779541 16.03 0.3834 3.254 0 0.1627 0.007143 4.39 0.1436 0.01429 9.946 -BSA_min_22 633.18692779541 15.98 0.3823 3.24 0 0.162 0.007143 4.409 0.144 0.01429 9.921 -BSA_min_22 634.18692779541 15.93 0.3812 3.226 0 0.1613 0.007143 4.428 0.1444 0.01429 9.896 -BSA_min_22 635.18692779541 15.88 0.3802 3.212 0 0.1606 0.007143 4.448 0.1447 0.01429 9.872 -BSA_min_22 636.18692779541 15.83 0.3791 3.197 0 0.1599 0.007143 4.468 0.1451 0.01429 9.848 -BSA_min_22 637.18692779541 15.78 0.378 3.183 0 0.1592 0.007143 4.488 0.1454 0.01429 9.823 -BSA_min_22 638.18692779541 15.73 0.3769 3.169 0 0.1584 0.007143 4.508 0.1458 0.01429 9.799 -BSA_min_22 639.18692779541 15.68 0.3759 3.154 0 0.1577 0.007143 4.529 0.1461 0.01429 9.775 -BSA_min_22 640.18692779541 15.63 0.3748 3.14 0 0.157 0.007143 4.549 0.1465 0.01429 9.752 -BSA_min_22 641.18692779541 15.58 0.3737 3.126 0 0.1563 0.007143 4.57 0.1469 0.01429 9.728 -BSA_min_22 642.18692779541 15.53 0.3727 3.112 0 0.1556 0.007143 4.591 0.1472 0.01429 9.704 -BSA_min_22 643.18692779541 15.48 0.3716 3.097 0 0.1549 0.007143 4.612 0.1476 0.01429 9.681 -BSA_min_22 644.18692779541 15.43 0.3705 3.083 0 0.1542 0.007143 4.634 0.1479 0.01429 9.657 -BSA_min_22 645.18692779541 15.38 0.3694 3.069 0 0.1534 0.007143 4.655 0.1483 0.01429 9.634 -BSA_min_22 646.18692779541 15.33 0.3684 3.054 0 0.1527 0.007143 4.677 0.1486 0.01429 9.611 -BSA_min_22 647.18692779541 15.28 0.3673 3.04 0 0.152 0.007143 4.699 0.149 0.01429 9.588 -BSA_min_22 648.18692779541 15.23 0.3662 3.026 0 0.1513 0.007143 4.721 0.1494 0.01429 9.565 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6.241 -BSA_min_22 660.18692779541 13.11 0.3279 2.709 0 0.1354 0.003505 2.587 0.1209 0.007009 5.798 -BSA_min_22 661.18692779541 12.91 0.3243 2.68 0 0.134 0.003148 2.349 0.118 0.006295 5.333 -BSA_min_22 662.18692779541 12.71 0.3208 2.652 0 0.1326 0.00279 2.105 0.1152 0.005581 4.845 -BSA_min_22 663.18692779541 12.51 0.3172 2.623 0 0.1312 0.002433 1.855 0.1123 0.004866 4.333 -BSA_min_22 664.18692779541 12.31 0.3136 2.595 0 0.1297 0.002076 1.6 0.1095 0.004152 3.793 -BSA_min_22 665.18692779541 12.11 0.31 2.566 0 0.1283 0.001719 1.34 0.1066 0.003438 3.225 -BSA_min_22 666.18692779541 11.91 0.3065 2.538 0 0.1269 0.001362 1.073 0.1038 0.002724 2.625 -BSA_min_22 667.18692779541 11.71 0.3029 2.509 0 0.1254 0.001005 0.8009 0.1009 0.002009 1.992 -BSA_min_22 668.18692779541 11.51 0.2993 2.48 0 0.124 0.0006475 0.5221 0.09804 0.001295 1.321 -BSA_min_22 669.18692779541 11.31 0.2958 2.452 0 0.1226 0.0002904 0.2369 0.09518 0.0005808 0.6102 -BSA_min_22 670.18692779541 11.63 0.3069 2.519 0 0.126 0 0 0.09306 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808.18692779541 74.77 2.193 13.25 0 0.6623 0.006495 0.9807 0.1065 0.006495 6.099 -BSA_min_22 809.18692779541 74.82 2.193 13.27 0 0.6634 0.006852 1.033 0.1069 0.006852 6.413 -BSA_min_22 810.18692779541 74.38 2.179 13.19 0 0.6597 0.007143 1.083 0.107 0.007143 6.675 -BSA_min_22 811.18692779541 71.83 2.105 12.7 0 0.635 0.007143 1.125 0.1063 0.007143 6.72 -BSA_min_22 812.18692779541 69.28 2.031 12.21 0 0.6104 0.007143 1.17 0.1056 0.007143 6.765 -BSA_min_22 813.18692779541 66.73 1.957 11.72 0 0.5858 0.007143 1.219 0.1049 0.007143 6.811 -BSA_min_22 814.18692779541 64.18 1.883 11.22 0 0.5611 0.007143 1.273 0.1042 0.007143 6.858 -BSA_min_22 815.18692779541 61.63 1.809 10.73 0 0.5365 0.007143 1.331 0.1034 0.007143 6.905 -BSA_min_22 816.18692779541 59.08 1.735 10.24 0 0.5118 0.007143 1.396 0.1027 0.007143 6.953 -BSA_min_22 817.18692779541 56.53 1.662 9.744 0 0.4872 0.007143 1.466 0.102 0.007143 7.002 -BSA_min_22 818.18692779541 53.98 1.588 9.251 0 0.4625 0.007143 1.544 0.1013 0.007143 7.052 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851.18692779541 18.07 0.5591 2.663 0 0.1332 0.007143 5.364 0.05714 0.007143 12.5 -BSA_min_22 852.18692779541 17.65 0.5426 2.621 0 0.131 0.007143 5.451 0.05714 0.007143 12.5 -BSA_min_22 853.18692779541 17.23 0.5262 2.578 0 0.1289 0.007143 5.542 0.05714 0.007143 12.5 -BSA_min_22 854.18692779541 16.81 0.5098 2.535 0 0.1267 0.007143 5.636 0.05714 0.007143 12.5 -BSA_min_22 855.18692779541 16.39 0.4934 2.492 0 0.1246 0.007143 5.733 0.05714 0.007143 12.5 -BSA_min_22 856.18692779541 15.96 0.4769 2.449 0 0.1225 0.007143 5.833 0.05714 0.007143 12.5 -BSA_min_22 857.18692779541 15.54 0.4605 2.406 0 0.1203 0.007143 5.937 0.05714 0.007143 12.5 -BSA_min_22 858.18692779541 15.12 0.4441 2.363 0 0.1182 0.007143 6.045 0.05714 0.007143 12.5 -BSA_min_22 859.18692779541 14.7 0.4276 2.321 0 0.116 0.007143 6.156 0.05714 0.007143 12.5 -BSA_min_22 860.18692779541 14.28 0.4112 2.278 0 0.1139 0.007143 6.272 0.05714 0.007143 12.5 -BSA_min_22 861.18692779541 13.86 0.3948 2.235 0 0.1117 0.007143 6.392 0.05714 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883.18692779541 11.65 0.3112 1.951 0 0.09757 0.007143 7.321 0.06185 0.007143 11.55 -BSA_min_22 884.18692779541 11.76 0.3159 1.958 0 0.09792 0.007143 7.294 0.06221 0.007143 11.48 -BSA_min_22 885.18692779541 11.88 0.3205 1.966 0 0.09828 0.007143 7.268 0.06257 0.007143 11.42 -BSA_min_22 886.18692779541 11.99 0.3252 1.973 0 0.09864 0.007143 7.241 0.06292 0.007143 11.35 -BSA_min_22 887.18692779541 12.11 0.3298 1.98 0 0.099 0.007143 7.215 0.06328 0.007143 11.29 -BSA_min_22 888.18692779541 12.22 0.3344 1.987 0 0.09935 0.007143 7.189 0.06364 0.007143 11.22 -BSA_min_22 889.18692779541 12.34 0.3391 1.994 0 0.09971 0.007143 7.164 0.064 0.007143 11.16 -BSA_min_22 890.18692779541 12.42 0.3425 2 0 0.1 0.007143 7.143 0.06429 0.007143 11.11 -BSA_min_22 891.18692779541 12.39 0.3407 2 0 0.1 0.007143 7.143 0.06429 0.007143 11.11 -BSA_min_22 892.18692779541 12.35 0.339 2 0 0.1 0.007143 7.143 0.06429 0.007143 11.11 -BSA_min_22 893.18692779541 12.31 0.3372 2 0 0.1 0.007143 7.143 0.06429 0.007143 11.11 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1974.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1975.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1976.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1977.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1978.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1979.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1980.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1981.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1982.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1983.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1984.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1985.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1986.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1987.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1988.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1989.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1990.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1991.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1992.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1993.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1994.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1995.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1996.18692779541 0 0 0 0 0 0 NaN 0 0 -BSA_min_22 1997.18692779541 0 0 0 0 0 0 NaN 0 0 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/mzTab.mzTab --- a/test-data/two/combined/txt/mzTab.mzTab Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,55 +0,0 @@ -MTD mzTab-version 1.0.0 -MTD mzTab-mode Complete -MTD mzTab-type Identification -MTD title null -MTD description null -MTD software[1] [MS, MS:1001583, MaxQuant,1.6.3.4] -COM [, CHEMMOD:57.0214637236, Carbamidomethyl (C),] -MTD fixed_mod[1] [, , CHEMMOD:57.0214637236,] -MTD fixed_mod[1]-site C -MTD fixed_mod[1]-position Anywhere -COM [, CHEMMOD:15.9949146221, Oxidation (M),] -MTD variable_mod[1] [, , CHEMMOD:15.9949146221,] -MTD variable_mod[1]-site M -MTD variable_mod[1]-position Anywhere -MTD protein_search_engine_score[1] [MS, MS:1002375, protein group-level combined FDRscore, ] -MTD peptide_search_engine_score[1] [MS, MS:1001250, local FDR, ] -MTD psm_search_engine_score[1] [MS, MS:1002338, Andromeda:score, ] -MTD psm_search_engine_score[2] [MS, MS:1002995, Andromeda:PEP, ] -MTD ms_run[1]-format [MS, MS:1002996, Andromeda:apl file format, ] -MTD ms_run[1]-location file://d:/shared/dglaetzer/maxquant_tool/test2/two_mzxml_short/combined/andromeda/allspectra.cid.ftms.iso_0.apl -MTD ms_run[1]-id_format [MS, MS:1000776, scan number only nativeID format, ] -MTD ms_run[2]-format [MS, MS:1002996, Andromeda:apl file format, ] -MTD ms_run[2]-location file://d:/shared/dglaetzer/maxquant_tool/test2/two_mzxml_short/combined/andromeda/allspectra.cid.ftms.iso_1.apl -MTD ms_run[2]-id_format [MS, MS:1000776, scan number only nativeID format, ] - -PRH accession description taxid species database database_version search_engine best_search_engine_score[1] search_engine_score[1]_ms_run[1] search_engine_score[1]_ms_run[2] num_psms_ms_run[1] num_psms_ms_run[2] num_peptides_distinct_ms_run[1] num_peptides_distinct_ms_run[2] num_peptides_unique_ms_run[1] num_peptides_unique_ms_run[2] ambiguity_members modifications protein_coverage opt_global_cv_MS:1002217_decoy_peptide -PRT CON__P02769 null null null null null [MS, MS:1002337, Andromeda, 1.6.3.4] 24.4111732500507 null null null null null null null null CON__P02769, bsa null 0.064 0 -PRT CON__P01030 null null null null null [MS, MS:1002337, Andromeda, 1.6.3.4] 6.12946896793655 null null null null null null null null CON__P01030, CON__ENSEMBL:ENSBTAP00000007350 null 0.006 0 -PRT CON__P02676 null null null null null [MS, MS:1002337, Andromeda, 1.6.3.4] 5.91168885522525 null null null null null null null null CON__P02676 null 0.028 0 -PRT CON__Q29443 null null null null null [MS, MS:1002337, Andromeda, 1.6.3.4] 6.27089675212204 null null null null null null null null CON__Q29443, CON__Q0IIK2 null 0.018 0 -PRT CON__Q6IFU6 null null null null null [MS, MS:1002337, Andromeda, 1.6.3.4] 5.79558497906794 null null null null null null null null CON__Q6IFU6 null 0.035 0 - -PSH sequence PSM_ID accession unique database database_version search_engine search_engine_score[1] search_engine_score[2] modifications retention_time charge exp_mass_to_charge calc_mass_to_charge spectra_ref pre post start end opt_global_cv_MS:1000776_scan_number_only_nativeID_format opt_global_cv_MS:1002217_decoy_peptide -PSM DDPHACYSTVFDK 1 CON__P02769 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00879376465973971 null 0.480878333333333 2 777.83 777.83011 ms_run[1]:index=121 K L 387 399 82 0 -PSM DDPHACYSTVFDK 1 bsa 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00879376465973971 null 0.480878333333333 2 777.83 777.83011 ms_run[1]:index=121 K L 387 399 82 0 -PSM ECCHGDLLECADDR 2 CON__P02769 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 4.06002529511453 0.0122549387437507 null 0.342775 3 583.89 583.89236 ms_run[1]:index=147 K A 267 280 60 0 -PSM ECCHGDLLECADDR 2 bsa 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 4.06002529511453 0.0122549387437507 null 0.342775 3 583.89 583.89236 ms_run[1]:index=147 K A 267 280 60 0 -PSM ECCHGDLLECADDR 3 CON__P02769 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.0122549387437507 null 0.385801666666667 3 583.89 583.89236 ms_run[1]:index=146 K A 267 280 67 0 -PSM ECCHGDLLECADDR 3 bsa 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.0122549387437507 null 0.385801666666667 3 583.89 583.89236 ms_run[1]:index=146 K A 267 280 67 0 -PSM ECCHGDLLECADDR 4 CON__P02769 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 3.64492303257886 0.0122549387437507 null 0.523276666666667 2 875.34 875.3349 ms_run[1]:index=148 K A 267 280 90 0 -PSM ECCHGDLLECADDR 4 bsa 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 3.64492303257886 0.0122549387437507 null 0.523276666666667 2 875.34 875.3349 ms_run[1]:index=148 K A 267 280 90 0 -PSM GCTTTNSPSTPCQNCSR 5 CON__Q6IFU6 1 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.0160108733047593 null 0.263751666666667 2 964.38 964.3882 ms_run[1]:index=170 K I 5 21 45 0 -PSM LGQYTSPVAK 6 CON__P01030 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 9.21405366890568 0.00742217230209436 null 0.0572883333333333 2 532.29 532.29276 ms_run[1]:index=35 K R 689 698 10 0 -PSM LGQYTSPVAK 6 CON__ENSEMBL:ENSBTAP00000007350 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 9.21405366890568 0.00742217230209436 null 0.0572883333333333 2 532.29 532.29276 ms_run[1]:index=35 K R 689 698 10 0 -PSM TSDANINWNNLK 7 CON__Q29443 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00535924051359045 null 0.393891666666667 3 463.9 463.89676 ms_run[1]:index=84 K D 438 449 67 0 -PSM TSDANINWNNLK 7 CON__Q0IIK2 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00535924051359045 null 0.393891666666667 3 463.9 463.89676 ms_run[1]:index=84 K D 438 449 67 0 -PSM TSDANINWNNLK 8 CON__Q29443 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 2.86688527480472 0.00535924051359045 null 0.578475 3 463.9 463.89676 ms_run[1]:index=85 K D 438 449 98 0 -PSM TSDANINWNNLK 8 CON__Q0IIK2 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 2.86688527480472 0.00535924051359045 null 0.578475 3 463.9 463.89676 ms_run[1]:index=85 K D 438 449 98 0 -PSM TSDANINWNNLK 9 CON__Q29443 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00535924051359045 null 0.41019 2 695.34 695.3415 ms_run[1]:index=86 K D 438 449 70 0 -PSM TSDANINWNNLK 9 CON__Q0IIK2 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.00535924051359045 null 0.41019 2 695.34 695.3415 ms_run[1]:index=86 K D 438 449 70 0 -PSM YCGVPGEYWLGNDR 10 CON__P02676 1 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 0 0.0122549387437507 null 0.469416666666667 3 562.58 562.58407 ms_run[1]:index=140 K I 319 332 80 0 -PSM YCGVPGEYWLGNDR 11 CON__P02676 1 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 3.64492303257886 0.0122549387437507 null 0.540946666666667 2 843.37 843.37247 ms_run[1]:index=141 K I 319 332 92 0 -PSM YICDNQDTISSK 12 CON__P02769 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 24.3433433825462 3.60031720952497E-09 null 0.258266666666667 2 722.33 722.32466 ms_run[1]:index=94 K L 286 297 44 0 -PSM YICDNQDTISSK 12 bsa 0 null null [MS, MS:1002338, Andromeda:score, 1.6.3.4] 24.3433433825462 3.60031720952497E-09 null 0.258266666666667 2 722.33 722.32466 ms_run[1]:index=94 K L 286 297 44 0 - diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/parameters.txt --- a/test-data/two/combined/txt/parameters.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,105 +0,0 @@ -Parameter Value -Version 1.6.3.4 -User name dglaetzer -Machine name FPROT-BEAST -Date of writing 04/01/2019 13:43:35 -Include contaminants True -PSM FDR 0.01 -PSM FDR Crosslink 0.01 -Protein FDR 0.01 -Site FDR 0.01 -Use Normalized Ratios For Occupancy True -Min. peptide Length 7 -Min. score for unmodified peptides 0 -Min. score for modified peptides 40 -Min. delta score for unmodified peptides 0 -Min. delta score for modified peptides 6 -Min. unique peptides 0 -Min. razor peptides 1 -Min. peptides 1 -Use only unmodified peptides and True -Modifications included in protein quantification Oxidation (M) -Peptides used for protein quantification Razor -Discard unmodified counterpart peptides True -Label min. ratio count 2 -Use delta score False -iBAQ False -iBAQ log fit False -Match between runs False -Find dependent peptides False -Fasta file D:\fasta\bsa.fasta -Decoy mode revert -Include contaminants True -Advanced ratios True -Fixed andromeda index folder -Temporary folder -Combined folder location -Second peptides False -Stabilize large LFQ ratios True -Separate LFQ in parameter groups False -Require MS/MS for LFQ comparisons True -Calculate peak properties False -Main search max. combinations 200 -Advanced site intensities True -Write msScans table False -Write msmsScans table True -Write ms3Scans table True -Write allPeptides table True -Write mzRange table True -Write pasefMsmsScans table True -Write accumulatedPasefMsmsScans table True -Max. peptide mass [Da] 4600 -Min. peptide length for unspecific search 8 -Max. peptide length for unspecific search 25 -Razor protein FDR True -Disable MD5 False -Max mods in site table 3 -Match unidentified features False -Epsilon score for mutations -Evaluate variant peptides separately True -Variation mode None -MS/MS tol. (FTMS) 20 ppm -Top MS/MS peaks per Da interval. (FTMS) 12 -Da interval. (FTMS) 100 -MS/MS deisotoping (FTMS) True -MS/MS deisotoping tolerance (FTMS) 7 -MS/MS deisotoping tolerance unit (FTMS) ppm -MS/MS higher charges (FTMS) True -MS/MS water loss (FTMS) True -MS/MS ammonia loss (FTMS) True -MS/MS dependent losses (FTMS) True -MS/MS recalibration (FTMS) False -MS/MS tol. (ITMS) 0.5 Da -Top MS/MS peaks per Da interval. (ITMS) 8 -Da interval. (ITMS) 100 -MS/MS deisotoping (ITMS) False -MS/MS deisotoping tolerance (ITMS) 0.15 -MS/MS deisotoping tolerance unit (ITMS) Da -MS/MS higher charges (ITMS) True -MS/MS water loss (ITMS) True -MS/MS ammonia loss (ITMS) True -MS/MS dependent losses (ITMS) True -MS/MS recalibration (ITMS) False -MS/MS tol. (TOF) 40 ppm -Top MS/MS peaks per Da interval. (TOF) 10 -Da interval. (TOF) 100 -MS/MS deisotoping (TOF) True -MS/MS deisotoping tolerance (TOF) 0.01 -MS/MS deisotoping tolerance unit (TOF) Da -MS/MS higher charges (TOF) True -MS/MS water loss (TOF) True -MS/MS ammonia loss (TOF) True -MS/MS dependent losses (TOF) True -MS/MS recalibration (TOF) False -MS/MS tol. (Unknown) 0.5 Da -Top MS/MS peaks per Da interval. (Unknown) 8 -Da interval. (Unknown) 100 -MS/MS deisotoping (Unknown) False -MS/MS deisotoping tolerance (Unknown) 0.15 -MS/MS deisotoping tolerance unit (Unknown) Da -MS/MS higher charges (Unknown) True -MS/MS water loss (Unknown) True -MS/MS ammonia loss (Unknown) True -MS/MS dependent losses (Unknown) True -MS/MS recalibration (Unknown) False -Site tables Oxidation (M)Sites.txt diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/peptideSection.txt --- a/test-data/two/combined/txt/peptideSection.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,8 +0,0 @@ -PEH sequence accession unique database database_version search_engine best_search_engine_score[1] search_engine_score[1]_ms_run[0] search_engine_score[1]_ms_run[1] modifications retention_time retention_time_window charge mass_to_charge spectra_ref peptide_abundance_study_variable[0] peptide_abundance_stdev_study_variable[0] peptide_abundance_std_error_study_variable[0] -PEP DDPHACYSTVFDK null -PEP ECCHGDLLECADDR null -PEP GCTTTNSPSTPCQNCSR null -PEP LGQYTSPVAK null -PEP TSDANINWNNLK null -PEP YCGVPGEYWLGNDR null -PEP YICDNQDTISSK null diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/peptides.txt --- a/test-data/two/combined/txt/peptides.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,8 +0,0 @@ -Sequence N-term cleavage window C-term cleavage window Amino acid before First amino acid Second amino acid Second last amino acid Last amino acid Amino acid after A Count R Count N Count D Count C Count Q Count E Count G Count H Count I Count L Count K Count M Count F Count P Count S Count T Count W Count Y Count V Count U Count O Count Length Missed cleavages Mass Proteins Leading razor protein Start position End position Unique (Groups) Unique (Proteins) Charges PEP Score Fraction Average Fraction Std. Dev. Fraction 1 Fraction 2 Experiment BSA_min_21.mzXML Experiment BSA_min_22.mzXML Intensity Intensity BSA_min_21.mzXML Intensity BSA_min_22.mzXML Reverse Potential contaminant id Protein group IDs Mod. peptide IDs Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs MS/MS Count -DDPHACYSTVFDK LAKEYEATLEECCAKDDPHACYSTVFDKLK AKDDPHACYSTVFDKLKHLVDEPQNLIKQN K D D D K L 1 0 0 3 1 0 0 0 1 0 0 1 0 1 1 1 1 0 1 1 0 0 13 0 1553.6457 CON__P02769;bsa CON__P02769 387 399 yes no 2 0.0087938 0 1 0 1 1 32419 32419 0 + 0 0 0 0 0 0 1 -ECCHGDLLECADDR VEVTKLVTDLTKVHKECCHGDLLECADDRA KECCHGDLLECADDRADLAKYICDNQDTIS K E C D R A 1 1 0 3 3 0 2 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 14 0 1748.6553 CON__P02769;bsa CON__P02769 267 280 yes no 2;3 0.012255 4.06 2 0 2 2 485350 0 485350 + 1 0 1 1;2 1;2;3 1 3 -GCTTTNSPSTPCQNCSR ______________________________ TTTNSPSTPCQNCSRITNVSTISSNNGCHP K G C S R I 0 1 2 0 3 1 0 1 0 0 0 0 0 0 2 3 4 0 0 0 0 0 17 0 1926.7618 CON__Q6IFU6 CON__Q6IFU6 5 21 yes yes 2 0.016011 0 1 0 1 1 0 0 0 + 2 4 2 3 4 4 1 -LGQYTSPVAK RKKRNVNFQKAIHEKLGQYTSPVAKRCCQD AIHEKLGQYTSPVAKRCCQDGLTRLPMART K L G A K R 1 0 0 0 0 1 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 10 0 1062.571 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030 689 698 yes no 2 0.0074222 9.2141 1 0 1 1 0 0 0 + 3 1 3 4 5 5 1 -TSDANINWNNLK KNTPEKGYLAVAVVKTSDANINWNNLKDKK VVKTSDANINWNNLKDKKSCHTAVDRTAGW K T S L K D 1 0 4 1 0 0 0 0 0 1 1 1 0 0 0 1 1 1 0 0 0 0 12 0 1388.6684 CON__Q29443;CON__Q0IIK2 CON__Q29443 438 449 yes no 2;3 0.0053592 2.8669 1 0 2 2 137580 137580 0 + 4 3 4 5;6 6;7;8 6 3 -YCGVPGEYWLGNDR KQGFGNIATNAEGKKYCGVPGEYWLGNDRI KYCGVPGEYWLGNDRISQLTNMGPTKLLIE K Y C D R I 0 1 1 1 1 0 1 3 0 0 1 0 0 0 1 0 0 1 2 1 0 0 14 0 1684.7304 CON__P02676 CON__P02676 319 332 yes yes 2;3 0.012255 3.6449 1 0 2 2 114330 114330 0 + 5 2 5 7;8 9;10 9 2 -YICDNQDTISSK GDLLECADDRADLAKYICDNQDTISSKLKE LAKYICDNQDTISSKLKECCDKPLLEKSHC K Y I S K L 0 0 1 2 1 1 0 0 0 2 0 1 0 0 0 2 1 0 1 0 0 0 12 0 1442.6348 CON__P02769;bsa CON__P02769 286 297 yes no 2 3.6003E-09 24.343 1 0 1 1 0 0 0 + 6 0 6 9 11 11 1 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/proteinGroups.txt --- a/test-data/two/combined/txt/proteinGroups.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -Protein IDs Majority protein IDs Peptide counts (all) Peptide counts (razor+unique) Peptide counts (unique) Fasta headers Number of proteins Peptides Razor + unique peptides Unique peptides Peptides BSA_min_21.mzXML Peptides BSA_min_22.mzXML Razor + unique peptides BSA_min_21.mzXML Razor + unique peptides BSA_min_22.mzXML Unique peptides BSA_min_21.mzXML Unique peptides BSA_min_22.mzXML Sequence coverage [%] Unique + razor sequence coverage [%] Unique sequence coverage [%] Mol. weight [kDa] Sequence length Sequence lengths Fraction average Fraction 1 Fraction 2 Q-value Score Sequence coverage BSA_min_21.mzXML [%] Sequence coverage BSA_min_22.mzXML [%] Intensity Intensity BSA_min_21.mzXML Intensity BSA_min_22.mzXML MS/MS count Only identified by site Reverse Potential contaminant id Peptide IDs Peptide is razor Mod. peptide IDs Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs Oxidation (M) site positions -CON__P02769;bsa CON__P02769;bsa 3;3 3;3 3;3 ;bsa sp|P02769|ALBU_BOVIN Serum albumin OS=Bos taurus OX=9913 GN=ALB PE=1 SV=4 2 3 3 3 2 1 2 1 2 1 6.4 6.4 6.4 69.293 607 607;607 1.5 2 2 0 24.411 4.1 2.3 517770 32419 485350 5 + 0 0;1;6 True;True;True 0;1;6 0;1;2;9 0;1;2;3;11 0;1;11 -CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 1;1 1;1 1;1 ; 2 1 1 1 1 0 1 0 1 0 0.6 0.6 0.6 192.79 1741 1741;1742 1 1 0 6.1295 0.6 0 0 0 0 1 + 1 3 True 3 4 5 5 -CON__P02676 CON__P02676 1 1 1 1 1 1 1 1 0 1 0 1 0 2.8 2.8 2.8 56.44 495 495 1 2 0 5.9117 2.8 0 114330 114330 0 2 + 2 5 True 5 7;8 9;10 9 -CON__Q29443;CON__Q0IIK2 CON__Q29443;CON__Q0IIK2 1;1 1;1 1;1 ; 2 1 1 1 1 0 1 0 1 0 1.8 1.8 1.8 75.829 685 685;704 1 2 0 6.2709 1.8 0 137580 137580 0 3 + 3 4 True 4 5;6 6;7;8 6 -CON__Q6IFU6 CON__Q6IFU6 1 1 1 1 1 1 1 1 0 1 0 1 0 3.5 3.5 3.5 55.651 491 491 1 1 0 5.7956 3.5 0 0 0 0 1 + 4 2 True 2 3 4 4 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/combined/txt/summary.txt --- a/test-data/two/combined/txt/summary.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,4 +0,0 @@ -Raw file Experiment Fraction Enzyme Enzyme mode Enzyme first search Enzyme mode first search Use enzyme first search Variable modifications Fixed modifications Multi modifications Variable modifications first search Use variable modifications first search Requantify Multiplicity Max. missed cleavages Labels0 LC-MS run type Time-dependent recalibration MS MS/MS MS3 MS/MS Submitted MS/MS Submitted (SIL) MS/MS Submitted (ISO) MS/MS Submitted (PEAK) MS/MS Identified MS/MS Identified (SIL) MS/MS Identified (ISO) MS/MS Identified (PEAK) MS/MS Identified [%] MS/MS Identified (SIL) [%] MS/MS Identified (ISO) [%] MS/MS Identified (PEAK) [%] Peptide Sequences Identified Peaks Peaks Sequenced Peaks Sequenced [%] Peaks Repeatedly Sequenced Peaks Repeatedly Sequenced [%] Isotope Patterns Isotope Patterns Sequenced Isotope Patterns Sequenced (z>1) Isotope Patterns Sequenced [%] Isotope Patterns Sequenced (z>1) [%] Isotope Patterns Repeatedly Sequenced Isotope Patterns Repeatedly Sequenced [%] Recalibrated Av. Absolute Mass Deviation [ppm] Mass Standard Deviation [ppm] Av. Absolute Mass Deviation [mDa] Mass Standard Deviation [mDa] -BSA_min_21 BSA_min_21.mzXML 1 Trypsin/P Specific False Oxidation (M) Carbamidomethyl (C) False False 1 0 Standard 18 82 0 125 39 0 86 9 6 0 3 7.2 15.38 NaN 3.49 6 1031 56 5.43 1 1.79 112 33 32 29.46 34.41 6 18.18 + 0.89087 1.1135 0.66933 0.8609 -BSA_min_22 BSA_min_22.mzXML 2 Trypsin/P Specific False Oxidation (M) Carbamidomethyl (C) False False 1 0 Standard 23 77 0 101 53 0 48 3 3 0 0 2.97 5.66 NaN 0 1 1675 61 3.64 1 1.64 295 43 41 14.58 15.24 10 23.26 + 0.73591 0.87113 0.46826 0.52276 -Total 41 159 0 226 92 0 134 12 9 0 3 5.31 9.78 NaN 2.24 7 2706 407 76 73 18.67 20.17 16 21.05 0.84659 1.05 0.61188 0.77941 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/exp_design_template.txt --- a/test-data/two/exp_design_template.txt Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ -Name Fraction Experiment PTM -BSA_min_21 1 BSA_min_21.mzXML False -BSA_min_22 2 BSA_min_22.mzXML False diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/two/mqpar.xml --- a/test-data/two/mqpar.xml Thu Aug 15 08:09:38 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,432 +0,0 @@ - - - - - D:\fasta\bsa.fasta - >([^\s]*) - >(.*) - - - - - - - - - - - - 350000 - True - 0.005 - False - False - False - False - True - True - revert - all - True - 4600 - True - True - True - 0 - 6 - 0 - 40 - False - False - False - False - False - 0 - 0 - False - False - False - False - 0 - False - False - False - False - False - False - Species - False - 3 - False - True - False - True - False - False - - - - 7 - 0.01 - 0.01 - 0.01 - 0.01 - 8 - 25 - True - 1 - 1 - 0 - False - True - False - - 2 - True - - Oxidation (M) - - 0 - 0 - 25 - 15 - 0 - 1 - - - 200 - False - True - True - True - True - True - True - True - False - True - False - True - False - 0 - 20 - - none - False - session1 - 1.6.3.4 - - - 2 - - - - - -1.79589544172745E+308 - 1.79589544172745E+308 - False - False - False - False - False - False - False - - D:\shared\dglaetzer\maxquant_tool\test2\two_mzxml_short\BSA_min_21.mzXML - D:\shared\dglaetzer\maxquant_tool\test2\two_mzxml_short\BSA_min_22.mzXML - - - BSA_min_21.mzXML - BSA_min_22.mzXML - - - 1 - 2 - - - False - False - - - 0 - 0 - - - - - - - - 0 - 7 - 2 - False - False - True - 1 - NaN - NaN - NoMatching - 0 - 8 - True - 35 - True - 1.4 - 1.2 - False - 0 - - - - Standard - False - 0 - False - 3 - 6 - 100000 - 0 - 0 - False - False - True - False - 2 - 0 - 2 - 0 - 1 - 0 - 0 - 0 - 0 - - Carbamidomethyl (C) - - - Trypsin/P - - - - 0 - False - False - - Oxidation (M) - - False - - - - - - - - - False - - - - - True - 20 - 4.5 - True - 2 - True - 0.6 - 0.6 - True - True - False - 70 - False - - 0 - 0 - 0 - NaN - NaN - False - NaN - NaN - 0 - 0 - 0 - 0 - True - False - True - False - - 0 - 6 - False - 0 - 0 - 0 - 0 - False - - - - - PeptidesWithCleavedLinker - False - True - - - - - FTMS - 20 - True - 7 - True - 10 - True - True - 12 - 100 - True - True - True - True - False - - - ITMS - 0.5 - False - 0.15 - False - 0.25 - False - False - 8 - 100 - True - True - True - True - False - - - TOF - 40 - True - 0.01 - False - 0.02 - False - True - 10 - 100 - True - True - True - True - False - - - Unknown - 0.5 - False - 0.15 - False - 0.25 - False - False - 8 - 100 - True - True - True - True - False - - - - - CID - False - 1 - 1 - 1 - False - 1 - KRH - - - HCD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETD - False - 1 - 1 - 1 - False - 1 - KRH - - - PQD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETHCD - False - 1 - 1 - 1 - False - 1 - KRH - - - ETCID - False - 1 - 1 - 1 - False - 1 - KRH - - - UVPD - False - 1 - 1 - 1 - False - 1 - KRH - - - Unknown - False - 1 - 1 - 1 - False - 1 - KRH - - - diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/allPeptides.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/allPeptides.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,415 @@ +Raw file Type Charge m/z Mass Uncalibrated m/z Resolution Number of data points Number of scans Number of isotopic peaks PIF Mass fractional part Mass deficit Mass precision [ppm] Max intensity m/z 0 Retention time Retention length Retention length (FWHM) Min scan number Max scan number Identified Reverse MS/MS IDs Sequence Length Modifications Modified sequence Proteins Score PEP Intensity Intensities Isotope pattern MS/MS Count MSMS Scan Numbers MSMS Isotope Indices +BSA_min_21 MULTI 1 847.38839 846.38111 847.38839 NaN 7 6 2 0.381109 -0.0482261469993546 1.19266 847.387791819248 0.0808 14.7 0 1 43 -1 0 0 NaN 19113 0;6793.9501953125;17268.0778808594;11640.9873046875;6699.59985351563;5769.13671875;0;0 13493.8720703125;4010.92431640625 0 +BSA_min_21 MULTI 2 723.80749 1445.6004 723.80749 NaN 7 6 2 0.600433 -0.104543113917543 2.30659 723.806797032529 0.117 14.7 0 1 43 -1 0 0 NaN 39557 0;8110.6953125;19435.744140625;29747.7436523438;30690.26953125;13858.6052246094;0;0 22715.69921875;8219.908203125 0 +BSA_min_21 MULTI 2 752.78847 1503.5624 752.78847 NaN 8 4 2 0.562393 -0.169245917260469 0.71338 752.788732084711 0.0728 10.5 0 1 31 -1 0 0 NaN 29387 0;10127.0834960938;21733.4140625;15751.8271484375;11119.455078125;0 12711.455078125;9021.958984375 0 +BSA_min_21 MULTI 2 457.25346 912.49237 457.25346 NaN 16 10 2 0.492374 0.032627612403644 0.390443 457.253359375054 0.155 22.8 0 1 66 -1 0 0 NaN 59467 0;3735.79150390625;8995.0302734375;35687.0673828125;53174.9091796875;53788.833984375;43220.4130859375;26300.759765625;15439.015625;9543.25659179688;0;0 39425.62109375;16446.333984375 1 27 0 +BSA_min_21 MULTI 2 485.29192 968.56929 485.29192 NaN 22 13 3 0.569295 0.0837527808154164 0.603468 485.291493836352 0.158 29.2 0 1 84 -1 0 0 NaN 35092 0;6617.423828125;22640.4897460938;31257.1982421875;34228.8039550781;35066.3161621094;22591.3203125;25334.1130371094;10954.4208984375;10387.701171875;5409.716796875;5679.3515625;3629.8916015625;3413.14501953125;0 22239.669921875;10595.8701171875;3631.79956054688 0 +BSA_min_21 MULTI 1 609.34313 608.33585 609.34313 NaN 15 10 2 0.33585 0.0160151214452071 0.695308 609.343255068747 0.14 22.8 0 1 66 -1 0 0 NaN 16927 0;9840.98266601563;11124.4873046875;15963.8212890625;11129.7348632813;11067.9287109375;5360.87646484375;5169.17236328125;5964.7109375;5728.80078125;4231.7958984375;0 9241.0615234375;7473.39013671875 0 +BSA_min_21 MULTI 2 693.81484 1385.6151 693.81484 NaN 26 13 4 0.615131 -0.062251707645828 0.481698 693.814719759074 0.18 29.2 0 1 84 -1 0 0 NaN 80275 0;7327.79443359375;24553.93359375;45629.8364257813;58990.1015625;78488.80859375;45947.73046875;28370.5776367188;21553.2905273438;7933.5;5035.5166015625;6192.29931640625;0;0;0 34374.92578125;27593.28515625;12015.12109375;4505.4765625 2 20;38 0;1 +BSA_min_21 MULTI 2 752.31297 1502.6114 752.31297 NaN 9 6 2 0.611394 -0.119807465702706 0.797436 752.312709646655 0.121 14.7 0 1 43 -1 0 0 NaN 39800 0;4285.77001953125;11859.416015625;29434.9091796875;28467.7021484375;21782.734375;7783.14453125;0 22226.8125;12791.9208984375 1 36 0 +BSA_min_21 MULTI 4 835.11285 3336.4223 835.11285 NaN 18 7 3 0.4223 -0.152454285480871 0.472152 835.363566648992 0.151 16.7 0 1 48 -1 0 0 NaN 63753 0;17149.9038085938;25055.0866699219;28565.6630859375;44055.3051757813;40159.6279296875;23483.638671875;9918.11328125;0 0;20459.83203125;17639.462890625;9406.8017578125 1 41 2 +BSA_min_21 MULTI 1 1129.4643 1128.457 1129.4643 NaN 7 4 2 0.456983 -0.102107204594404 1.35645 1129.46329424631 0.127 10.5 0 7 37 -1 0 0 NaN 16363 0;7075.529296875;14889.8579101563;13879.3891601563;10506.4604492188;0 8219.6025390625;7768.6494140625 0 +BSA_min_21 MULTI 2 529.23526 1056.456 529.23526 NaN 11 6 2 0.45597 -0.069999862038685 0.521684 529.23524702789 0.144 14.6 0 7 48 -1 0 0 NaN 40116 0;20066.6826171875;28887.369140625;34706.0693359375;23093.0561523438;20422.7763671875;4860.98779296875;0 20563.033203125;14143.0361328125 1 30 0 +BSA_min_21 MULTI 2 558.2828 1114.551 558.2828 NaN 4 2 2 0.551037 -0.00165618278992952 1.1757 558.28243824793 0.199 6.41 0 25 43 -1 0 0 NaN 10499 0;6792.45678710938;8991.09375;0 4918.08203125;4216.0205078125 0 +BSA_min_21 MULTI 2 637.83382 1273.6531 637.83382 NaN 8 4 2 0.65309 0.0272093911298725 1.16003 637.833851166233 0.144 10.6 0 13 43 -1 0 0 NaN 23824 0;12504.6166992188;19667.046875;14443.9584960938;9725.94287109375;0 12625.1611328125;7041.8857421875 0 +BSA_min_21 MULTI 5 840.76716 4198.7994 840.76716 NaN 4 2 2 0.799425 -0.172022385369019 0.935048 841.167796873992 0.215 6.41 0 25 43 -1 0 0 NaN 27630 0;8633.95654296875;12155.693359375;0 0;0;6595.16845703125;5560.52490234375 0 +BSA_min_21 MULTI 3 967.55492 2899.6429 967.55492 NaN 7 5 2 0.642935 0.269099626544175 1.56135 967.889249718701 0.225 12.6 0 13 48 -1 0 0 NaN 25320 0;5079.47021484375;4402.771484375;8270.53735351563;8089.029296875;7360.232421875;0 0;7360.232421875;4058.29125976563 0 +BSA_min_21 MULTI 3 566.65264 1696.9361 566.65264 NaN 7 6 2 0.936094 0.115503819849209 0.654877 566.987031990508 0.232 14.6 0 19 60 -1 0 0 NaN 20315 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0;14341.8212890625;14614.302734375;19850.0380859375;25287.0791015625;35601.669921875;19632.484375;26539.3388671875;5713.50830078125;0 20183.677734375;16045.23828125 1 34 0 +BSA_min_21 MULTI 2 683.81962 1365.6247 683.81962 NaN 5 3 2 0.624682 -0.0435052804048155 2.16231 684.321739309092 0.235 8.14 0 31 54 -1 0 0 NaN 11719 0;4261.52734375;9014.58349609375;7157.33276367188;0 4261.52734375;5340.39111328125 0 +BSA_min_21 MULTI 5 1160.8656 5799.2915 1160.8656 NaN 11 6 3 0.291476 -0.416197932535397 1.39973 1161.46843829375 0.226 14.5 0 13 54 -1 0 0 NaN 38642 0;4565.8837890625;4767.9990234375;5686.16357421875;14663.4838867188;16544.5522460938;13334.259765625;0 0;0;6212.10888671875;8451.375;6043.9482421875 0 +BSA_min_21 MULTI 2 426.21848 850.42241 426.21848 NaN 12 7 2 0.422408 -0.00878583742576211 0.895611 426.218220356705 0.281 16.7 0 25 72 -1 0 0 NaN 34918 0;8685.3232421875;9884.35668945313;18065.6596679688;31547.6455078125;26244.271484375;12136.625;8403.859375;0 21910.64453125;9637.0009765625 0 +BSA_min_21 MULTI 1 515.50401 514.49673 515.50401 NaN 10 8 2 0.496734 0.220065767797564 2.48103 515.505595751079 0.31 18.7 0 31 84 -1 0 0 NaN 29494 0;4660.52197265625;12418.9921875;26209.5947265625;28243.185546875;20147.392578125;13977.8837890625;7681.1328125;4121.255859375;0 24151.197265625;4413.9716796875 1 50 0 +BSA_min_21 MULTI 2 518.2492 1034.4839 518.2492 NaN 17 9 3 0.483855 -0.0320079378652736 2.42564 518.248682770255 0.286 20.2 0 37 93 -1 0 0 NaN 46583 0;20394.9223632813;45137.162109375;39353.0483398438;36222.1826171875;31243.7109375;8471.80859375;7313.1748046875;4376.41357421875;3706.47875976563;0 25120.763671875;15127.26171875;7042.91650390625 0 +BSA_min_21 MULTI 2 529.27158 1056.5286 529.27158 NaN 13 10 2 0.52861 0.00260642350781382 0.612328 529.271586070125 0.213 23 0 19 84 -1 0 0 NaN 30628 0;7462.31689453125;16876.625;20294.96484375;22246.431640625;21066.8671875;8379.3125;5567.77197265625;5876.4580078125;6917.0205078125;4948.29833984375;0 16876.625;8281.89453125 1 35 0 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0;17070.9765625;15239.01953125;37858.7900390625;49730.232421875;83999.640625;108620.02734375;78961.19921875;68455.525390625;103047.68359375;76193.4423828125;60915.087890625;103987.82421875;80639.453125;96846.3671875;59798.15625;50967.80859375;118319.59375;92429.69140625;0;0 80212.90625;56705.4921875 1 81 0 +BSA_min_22 MULTI 2 691.87178 1381.729 691.87178 NaN 27 17 2 0.729007 0.0534120610388982 0.636924 691.872041785377 0.504 26.2 0 31 97 -1 0 0 NaN 89423 0;31056.8515625;24916.55859375;42320.4921875;33702.22265625;30072.40234375;54384.478515625;39607.3984375;67881.76171875;70223.21484375;56608.279296875;67995.814453125;48903.1484375;61068.0712890625;78135.9296875;60122.98046875;34629.55859375;20974.099609375;0 45579.89453125;44678.484375 0 +BSA_min_22 MULTI 2 760.30996 1518.6054 760.30996 NaN 38 21 2 0.605373 -0.133185204643723 0.474373 760.310131649569 0.405 34.5 0 7 97 -1 0 0 NaN 207300 0;36578.73828125;35192.98046875;64308.9140625;105542.3984375;139310.45703125;114743.15234375;104284.55078125;173741.90625;124384.26171875;122811.6171875;118852.75390625;119179.0390625;95637.0078125;153314.75390625;109609.643554688;90966.337890625;97841.005859375;109332.62109375;95516.654296875;67384.787109375;43305.8515625;0 130571.7890625;63446.5625 0 +BSA_min_22 MULTI 2 771.36091 1540.7073 771.36091 NaN 4 2 2 0.707265 -0.0414607402663023 0.958421 771.862096841899 0.582 3.25 0 94 97 -1 0 0 NaN 90784 0;51686.912109375;66223.453125;0 30713.21875;35510.234375 0 +BSA_min_22 MULTI 1 784.34691 783.33963 784.34691 NaN 30 15 2 0.339634 -0.0607024155548288 2.43976 784.349756464299 0.383 22 0 43 97 -1 0 0 NaN 259480 0;70757.70703125;189261.94140625;222351.78515625;199627.3203125;236004.41796875;230515.21875;190031.2265625;175600.515625;145150.48046875;144838.58203125;131776.0390625;109370.369140625;100637.03515625;105928.84375;90421.66015625;0 176021.15625;68246.65625 0 +BSA_min_22 MULTI 1 794.64688 793.63961 794.64688 NaN 30 15 2 0.639606 0.2345314189688 2.18026 794.643543730692 0.384 22 0 43 97 -1 0 0 NaN 238400 0;75799.166015625;182819.57421875;205794.7265625;190388.55078125;216829.5625;232016.9453125;192153.88671875;159977.91015625;138327.91796875;133145.87890625;134100.47265625;98902.771484375;91682.572265625;94544.208984375;90000.30859375;0 154234.703125;77830.1171875 0 +BSA_min_22 MULTI 2 882.35364 1762.6927 882.35364 NaN 37 10 4 0.692728 -0.158110717070485 0.269709 882.3537934524 0.506 13.3 0 66 97 -1 0 0 NaN 589450 0;124034.1953125;163759.890625;282199.0859375;462152.302734375;567479.9140625;517910.6875;574728.921875;462919.96484375;487479.03125;390846.802734375;0 260553.25;218559.125;96019.7890625;50340.6796875 2 79;76 0;1 +BSA_min_22 MULTI 1 885.46037 884.4531 885.46037 NaN 30 15 2 0.453095 0.00624667122758638 0.218687 885.460184927629 0.523 22 0 43 97 -1 0 0 NaN 461250 0;113598.3125;268971.296875;273512.21875;327821.2734375;293932.546875;284912.0546875;317776.6875;276913.546875;282582.9375;309678.84375;315305.8359375;341380.8984375;412443.2890625;350983.1953125;333208.1015625;0 311737.5;106428.734375 0 +BSA_min_22 MULTI 2 891.32977 1780.645 891.32977 NaN 7 4 3 0.644993 -0.214103988484794 1.53722 891.330602133011 0.564 5.37 0 88 97 -1 0 0 NaN 108510 0;18189.900390625;36413.9580078125;95086.095703125;33709.892578125;0 54638.015625;26095.5859375;17093.90234375 0 +BSA_min_22 MULTI 1 998.47572 997.46844 998.47572 NaN 8 5 2 0.468444 -0.0303914675558872 0.968581 998.476134677568 0.575 6.3 0 86 97 -1 0 0 NaN 68746 0;24384.458984375;29209.26171875;59130.58984375;43881.052734375;60372.1484375;0 43851.453125;18626.490234375 0 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/evidence.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/evidence.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,16 @@ +Sequence Length Modifications Modified sequence Oxidation (M) Probabilities Oxidation (M) Score Diffs Acetyl (Protein N-term) Oxidation (M) Missed cleavages Proteins Leading proteins Leading razor protein Type Raw file MS/MS m/z Charge m/z Mass Resolution Uncalibrated - Calibrated m/z [ppm] Uncalibrated - Calibrated m/z [Da] Mass error [ppm] Mass error [Da] Uncalibrated mass error [ppm] Uncalibrated mass error [Da] Max intensity m/z 0 Retention time Retention length Calibrated retention time Calibrated retention time start Calibrated retention time finish Retention time calibration Match time difference Match m/z difference Match q-value Match score Number of data points Number of scans Number of isotopic peaks PIF Fraction of total spectrum Base peak fraction PEP MS/MS count MS/MS scan number Score Delta score Combinatorics Intensity Reporter PIF Reporter fraction Reverse Potential contaminant id Protein group IDs Peptide ID Mod. peptide ID MS/MS IDs Best MS/MS Oxidation (M) site IDs +AEFVEVTK 8 Unmodified _AEFVEVTK_ 0 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-SECPEP BSA_min_21 461.747985839844 2 461.74765 921.480748 NaN 0 0 0.05159 2.3822E-05 0.05159 2.3822E-05 461.747684636513 0.52947 0.23399 0.52947 0.3685 0.60249 0 14 6 3 0 0 0 0.010981 1 85 3.3922 3.3922 1 43020 + 0 0 0 0 0 0 +DDPHACYSTVFDK 13 Unmodified _DDPHACYSTVFDK_ 0 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_21 777.835021972656 2 777.830105 1553.64566 NaN 0 0 0.83472 0.00064927 0.83472 0.00064927 777.830735936543 0.47149 0.26748 0.47149 0.29786 0.56534 0 10 7 2 0 0 0 0.0081868 1 82 0 0 1 32419 + 1 0 1 1 1 1 +ECCHGDLLECADDR 14 Unmodified _ECCHGDLLECADDR_ 0 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_22 584.229736328125 3 583.892361 1748.65525 NaN 0 0 -1.2 -0.00070066 -1.2 -0.00070066 583.891878608632 0.42243 0.40142 0.42243 0.19137 0.59279 0 52 16 4 0 0 0 0.011617 2 60 4.06 4.06 1 339840 + 2 0 2 2 2;3 2 +ECCHGDLLECADDR 14 Unmodified _ECCHGDLLECADDR_ 0 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MULTI-MSMS BSA_min_22 875.332336425781 2 875.334903 1748.65525 NaN 0 0 0.26945 0.00023586 0.26945 0.00023586 875.335151892134 0.508 0.18103 0.508 0.41176 0.59279 0 16 8 3 0 0 0 0.011617 1 90 3.6449 3.6449 1 145520 + 3 0 2 2 4 4 +FNETTEK 7 Unmodified _FNETTEK_ 0 0 0 CON__REFSEQ:XP_585019 CON__REFSEQ:XP_585019 CON__REFSEQ:XP_585019 MULTI-SECPEP BSA_min_21 868.867431640625 1 868.404689 867.397412 NaN 0 0 1.5658 0.0013597 1.5658 0.0013597 868.405948529351 0.54676 0.26937 0.54676 0.33312 0.60249 0 14 7 2 0 0 0 0.0062991 1 57 0 0 1 40514 + 4 8 3 3 5 5 +GCTTTNSPSTPCQNCSR 17 Unmodified _GCTTTNSPSTPCQNCSR_ 0 0 0 CON__Q6IFU6 CON__Q6IFU6 CON__Q6IFU6 MSMS BSA_min_21 964.384521484375 2 964.388198 1926.76184 NaN NaN NaN NaN NaN NaN NaN NaN 0.26375 1 0.26375 -0.23625 0.76375 0 0 0 0 0.016056 1 45 0 0 1 + 5 7 4 4 6 6 +GETGPAGPSGAPGPAGSR 18 Unmodified _GETGPAGPSGAPGPAGSR_ 0 0 0 CON__P04258 CON__P04258 CON__P04258 MSMS BSA_min_21 508.24755859375 3 508.246338 1521.71718 NaN NaN NaN NaN NaN NaN NaN NaN 0.091825 1 0.091825 -0.40818 0.59183 0 0 0 0 0.014811 1 16 0 0 1 + 6 4 5 5 7 7 +LGQYTSPVAK 10 Unmodified _LGQYTSPVAK_ 0 0 0 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030 CON__P01030 MSMS BSA_min_21 532.293029785156 2 532.292756 1062.57096 NaN NaN NaN NaN NaN NaN NaN NaN 0.057288 1 0.057288 -0.44271 0.55729 6.9389E-18 0 0 0 0.0086806 1 10 9.2141 9.2141 1 + 7 1 6 6 8 8 +TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ 0 0 0 CON__Q29443;CON__Q0IIK2 CON__Q29443 CON__Q29443 MULTI-MSMS BSA_min_21 463.896636962891 3 463.896757 1388.66844 NaN 0 0 0.2251 0.00010442 0.2251 0.00010442 463.896829521798 0.42161 0.33709 0.42161 0.2654 0.60249 0 18 9 3 0 0 0 0.0052683 2 67 2.8669 2.8669 1 99326 + 8 6 7 7 9;10 9 +TSDANINWNNLK 12 Unmodified _TSDANINWNNLK_ 0 0 0 CON__Q29443;CON__Q0IIK2 CON__Q29443 CON__Q29443 MULTI-MSMS BSA_min_21 695.341064453125 2 695.341498 1388.66844 NaN 0 0 1.6082 0.0011183 1.6082 0.0011183 695.342847214244 0.40624 0.23684 0.40624 0.29786 0.5347 -5.5511E-17 11 6 2 0 0 0 0.0052683 1 70 0 0 1 38250 + 9 6 7 7 11 11 +VLDQYIFELSR 11 Unmodified _VLDQYIFELSR_ 0 0 0 CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 CON__Q3MHN5 CON__Q3MHN5 MULTI-SECPEP BSA_min_22 692.368225097656 2 691.86936 1381.72417 NaN 0 0 3.4987 0.0024207 3.4987 0.0024207 691.872041785377 0.50384 0.436 0.50384 0.15679 0.59279 0 27 17 2 0 0 0 0.01812 1 48 0 0 1 89423 + 10 2 8 8 12 12 +VLYDAEISQIHQSVTDTNVILSMDNSR 27 Unmodified _VLYDAEISQIHQSVTDTNVILSMDNSR_ 0 0 0 CON__P35908v2;CON__P35908 CON__P35908v2 CON__P35908v2 MULTI-SECPEP BSA_min_21 508.586730957031 6 508.921773 3047.48698 NaN 0 0 -0.028189 -1.4346E-05 -0.028189 -1.4346E-05 509.256120722166 0.35628 0.17335 0.35628 0.2654 0.43874 0 6 4 2 0 0 0 0.0020659 1 73 0 0 1 26948 + 11 5 9 9 13 13 +YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ 0 0 0 CON__P02676 CON__P02676 CON__P02676 MULTI-MSMS BSA_min_21 562.586242675781 3 562.584073 1684.73039 NaN 0 0 -0.095012 -5.3452E-05 -0.095012 -5.3452E-05 562.584772670959 0.49991 0.26937 0.49991 0.33312 0.60249 0 23 7 4 0 0 0 0.011617 1 80 0 0 1 78017 + 12 3 10 10 14 14 +YCGVPGEYWLGNDR 14 Unmodified _YCGVPGEYWLGNDR_ 0 0 0 CON__P02676 CON__P02676 CON__P02676 MULTI-MSMS BSA_min_21 843.877807617188 2 843.372472 1684.73039 NaN 0 0 1.6852 0.0014212 1.6852 0.0014212 843.374714279736 0.52265 0.19871 0.52265 0.40378 0.60249 0 16 5 4 0 0 0 0.011617 1 92 3.6449 3.6449 1 36308 + 13 3 10 10 15 15 +YICDNQDTISSK 12 Unmodified _YICDNQDTISSK_ 0 0 0 CON__P02769;bsa CON__P02769 CON__P02769 MSMS BSA_min_21 722.326232910156 2 722.324656 1442.63476 NaN NaN NaN NaN NaN NaN NaN NaN 0.25827 1 0.25827 -0.24173 0.75827 0 0 0 0 4.413E-09 1 44 24.343 7.7115 1 + 14 0 11 11 16 16 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/modificationSpecificPeptides.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/modificationSpecificPeptides.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,13 @@ +Sequence Modifications Mass Mass Fractional Part Protein Groups Proteins Unique (Groups) Unique (Proteins) Acetyl (Protein N-term) Oxidation (M) Missed cleavages Retention time Calibrated retention time Charges PEP MS/MS scan number Raw file Score Delta score Reverse Potential contaminant Intensity id Protein group IDs Peptide ID Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs MS/MS Count +AEFVEVTK Unmodified 921.48075 0.48074791 0 CON__P02769;bsa yes no 0 0 0 0.52947 0.52947 2 0.010981 85 BSA_min_21 3.3922 3.3922 + 43020 0 0 0 0 0 0 0 +DDPHACYSTVFDK Unmodified 1553.6457 0.64565776 0 CON__P02769;bsa yes no 0 0 0 0.47149 0.47149 2 0.0081868 82 BSA_min_21 0 0 + 32419 1 0 1 1 1 1 1 +ECCHGDLLECADDR Unmodified 1748.6553 0.65525294 0 CON__P02769;bsa yes no 0 0 0 0.46522 0.46522 2;3 0.011617 60 BSA_min_22 4.06 4.06 + 485350 2 0 2 2;3 2;3;4 2 3 +FNETTEK Unmodified 867.39741 0.39741221 8 CON__REFSEQ:XP_585019 yes yes 0 0 0 0.54676 0.54676 1 0.0062991 57 BSA_min_21 0 0 + 40514 3 8 3 4 5 5 0 +GCTTTNSPSTPCQNCSR Unmodified 1926.7618 0.76184328 7 CON__Q6IFU6 yes yes 0 0 0 0.26375 0.26375 2 0.016056 45 BSA_min_21 0 0 + 0 4 7 4 5 6 6 1 +GETGPAGPSGAPGPAGSR Unmodified 1521.7172 0.71718322 4 CON__P04258 yes yes 0 0 0 0.091825 0.091825 3 0.014811 16 BSA_min_21 0 0 + 0 5 4 5 6 7 7 1 +LGQYTSPVAK Unmodified 1062.571 0.5709599 1 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 yes no 0 0 0 0.057288 0.057288 2 0.0086806 10 BSA_min_21 9.2141 9.2141 + 0 6 1 6 7 8 8 1 +TSDANINWNNLK Unmodified 1388.6684 0.66844211 6 CON__Q29443;CON__Q0IIK2 yes no 0 0 0 0.41393 0.41393 2;3 0.0052683 98 BSA_min_21 2.8669 2.8669 + 137580 7 6 7 8;9 9;10;11 10 3 +VLDQYIFELSR Unmodified 1381.7242 0.72416608 2 CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 yes no 0 0 0 0.50384 0.50384 2 0.01812 48 BSA_min_22 0 0 + 89423 8 2 8 10 12 12 0 +VLYDAEISQIHQSVTDTNVILSMDNSR Unmodified 3047.487 0.48697886 5 CON__P35908v2;CON__P35908 yes no 0 0 0 0.35628 0.35628 6 0.0020659 73 BSA_min_21 0 0 + 26948 9 5 9 11 13 13 0 +YCGVPGEYWLGNDR Unmodified 1684.7304 0.73039044 3 CON__P02676 yes yes 0 0 0 0.51128 0.51128 2;3 0.011617 80 BSA_min_21 0 0 + 114330 10 3 10 12;13 14;15 14 2 +YICDNQDTISSK Unmodified 1442.6348 0.63475872 0 CON__P02769;bsa yes no 0 0 0 0.25827 0.25827 2 4.413E-09 44 BSA_min_21 24.343 7.7115 + 0 11 0 11 14 16 16 1 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/msms.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/msms.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,18 @@ +Raw file Scan number Scan index Sequence Length Missed cleavages Modifications Modified sequence Oxidation (M) Probabilities Oxidation (M) Score diffs Acetyl (Protein N-term) Oxidation (M) Proteins Charge Fragmentation Mass analyzer Type Scan event number Isotope index m/z Mass Mass error [ppm] Mass error [Da] Simple mass error [ppm] Retention time PEP Score Delta score Score diff Localization prob Combinatorics PIF Fraction of total spectrum Base peak fraction Precursor full scan number Precursor Intensity Precursor apex fraction Precursor apex offset Precursor apex offset time Matches Intensities Mass deviations [Da] Mass deviations [ppm] Masses Number of matches Intensity coverage Peak coverage Neutral loss level ETD identification type Reverse All scores All sequences All modified sequences Reporter PIF Reporter fraction id Protein group IDs Peptide ID Mod. peptide ID Evidence ID Oxidation (M) site IDs +BSA_min_21 85 69 AEFVEVTK 8 0 Unmodified _AEFVEVTK_ 0 0 CON__P02769;bsa 2 CID FTMS MULTI-SECPEP 1 0 461.74765 921.48075 0.05159 2.3822E-05 NaN 0.50044 0.010981 3.3922 3.3922 NaN NaN 1 0 0 0 84 8401.8173828125 1 0 0 b3 90 0.00372490351873012 10.6990826539628 348.151672363281 1 0.0187155550306724 0.00826446280991736 None Unknown 3.3921643866591;0 AEFVEVTK;LSVEAFEK _AEFVEVTK_;_LSVEAFEK_ 0 0 0 0 0 +BSA_min_21 82 67 DDPHACYSTVFDK 13 0 Unmodified _DDPHACYSTVFDK_ 0 0 CON__P02769;bsa 2 CID FTMS MULTI-MSMS 4 0 777.83011 1553.6457 0.83472 0.00064927 NaN 0.48088 0.0081868 0 0 NaN NaN 1 0 0 0 78 14602.341796875 1 0 0 0 0 0 None Unknown 0 DDPHACYSTVFDK _DDPHACYSTVFDK_ 1 0 1 1 1 +BSA_min_22 60 48 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 0 CON__P02769;bsa 3 CID FTMS MULTI-MSMS 2 1 583.89236 1748.6553 -1.2 -0.00070066 NaN 0.34278 0.011617 4.06 4.06 NaN NaN 1 0 0 0 58 153296.796875 1 0 0 y2;b7 100;60 0.000875681750017065;0.0151950483749488 3.01808299667453;17.4197737863645 290.14501953125;872.287353515625 2 0.0345694906307557 0.016260162601626 None Unknown 4.06002529511453 ECCHGDLLECADDR _ECCHGDLLECADDR_ 2 0 2 2 2 +BSA_min_22 67 53 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 0 CON__P02769;bsa 3 CID FTMS MULTI-MSMS 1 0 583.89236 1748.6553 -1.2 -0.00070066 NaN 0.3858 0.011617 0 0 NaN NaN 1 0 0 0 66 93077.6484375 0.590638368628048 -6 0.16876 0 0 0 None Unknown 0 ECCHGDLLECADDR _ECCHGDLLECADDR_ 3 0 2 2 2 +BSA_min_22 90 70 ECCHGDLLECADDR 14 0 Unmodified _ECCHGDLLECADDR_ 0 0 CON__P02769;bsa 2 CID FTMS MULTI-MSMS 2 0 875.3349 1748.6553 0.26945 0.00023586 NaN 0.52328 0.011617 3.6449 3.6449 NaN NaN 1 0 0 0 88 65524.953125 1 0 0 y10 80 -0.0168735156998991 -14.5021701256686 1163.5166015625 1 0.0263469586281723 0.00862068965517241 None Unknown 3.64492303257886 ECCHGDLLECADDR _ECCHGDLLECADDR_ 4 0 2 2 3 +BSA_min_21 57 46 FNETTEK 7 0 Unmodified _FNETTEK_ 0 0 CON__REFSEQ:XP_585019 1 CID FTMS MULTI-SECPEP 3 0 868.40469 867.39741 1.5658 0.0013597 NaN 0.33417 0.0062991 0 0 NaN NaN 1 0 0 0 54 12854.5830078125 0.610546493461869 -2 0.0649316666666667 0 0 0 None Unknown 0 FNETTEK _FNETTEK_ 5 8 3 3 4 +BSA_min_21 45 36 GCTTTNSPSTPCQNCSR 17 0 Unmodified _GCTTTNSPSTPCQNCSR_ 0 0 CON__Q6IFU6 2 CID FTMS MSMS 2 964.3882 1926.7618 NaN NaN NaN 0.26375 0.016056 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN 0 0 0 None Unknown 0 GCTTTNSPSTPCQNCSR _GCTTTNSPSTPCQNCSR_ 6 7 4 4 5 +BSA_min_21 16 12 GETGPAGPSGAPGPAGSR 18 0 Unmodified _GETGPAGPSGAPGPAGSR_ 0 0 CON__P04258 3 CID FTMS MSMS 3 508.24634 1521.7172 NaN NaN NaN 0.091825 0.014811 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN a2 4 0.0013149045343539 8.2659354184025 159.075103759766 1 0.000881609535771964 0.00869565217391304 None Unknown 0;0 GETGPAGPSGAPGPAGSR;GSGAPGPAGSPGAPGTER _GETGPAGPSGAPGPAGSR_;_GSGAPGPAGSPGAPGTER_ 7 4 5 5 6 +BSA_min_21 10 7 LGQYTSPVAK 10 0 Unmodified _LGQYTSPVAK_ 0 0 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 2 CID FTMS MSMS 3 532.29276 1062.571 NaN NaN NaN 0.057288 0.0086806 9.2141 9.2141 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN y3;b2;b4 10;20;200 -0.00279849649376729;-0.00340676689998531;-0.00711106876252643 -8.82191072988591;-19.9090833143192;-15.3838714608204 317.221130371094;171.1162109375;462.241821289063 3 0.0308188417439214 0.0245901639344262 None Unknown 9.21405366890568;0;0 LGQYTSPVAK;AQYELIAQK;AQYEIIAQK _LGQYTSPVAK_;_AQYELIAQK_;_AQYEIIAQK_ 8 1 6 6 7 +BSA_min_21 67 54 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 0 CON__Q29443;CON__Q0IIK2 3 CID FTMS MULTI-MSMS 1 0 463.89676 1388.6684 0.2251 0.00010442 NaN 0.39389 0.0052683 0 0 NaN NaN 1 0 0 0 66 23524.845703125 0.459529453830584 -1 0.0348916666666667 0 0 0 None Unknown 0 TSDANINWNNLK _TSDANINWNNLK_ 9 6 7 7 8 +BSA_min_21 98 80 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 0 CON__Q29443;CON__Q0IIK2 3 CID FTMS MULTI-MSMS 5 1 463.89676 1388.6684 0.2251 0.00010442 NaN 0.57847 0.0052683 2.8669 2.8669 NaN NaN 1 0 0 0 93 7351.9912109375 0.14361227054852 4 NaN b9 6 -0.00485963613130025 -4.78099799382671 1016.44805908203 1 0.00268406539551173 0.00961538461538462 None Unknown 2.86688527480472 TSDANINWNNLK _TSDANINWNNLK_ 10 6 7 7 8 +BSA_min_21 70 57 TSDANINWNNLK 12 0 Unmodified _TSDANINWNNLK_ 0 0 CON__Q29443;CON__Q0IIK2 2 CID FTMS MULTI-MSMS 4 0 695.3415 1388.6684 1.6082 0.0011183 NaN 0.41019 0.0052683 0 0 NaN NaN 1 0 0 0 66 16808.548828125 0.978200928418143 -1 0.0348916666666667 0 0 0 None Unknown 0;0 TSDANINWNNLK;HVFAVDGAGEMLK _TSDANINWNNLK_;_HVFAVDGAGEM(Oxidation (M))LK_ 11 6 7 7 9 +BSA_min_22 48 39 VLDQYIFELSR 11 0 Unmodified _VLDQYIFELSR_ 0 0 CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 2 CID FTMS MULTI-SECPEP 5 1 691.86936 1381.7242 3.4987 0.0024207 NaN 0.27297 0.01812 0 0 NaN NaN 1 0 0 0 43 22886.505859375 1 0 0 0 0 0 None Unknown 0 VLDQYIFELSR _VLDQYIFELSR_ 12 2 8 8 10 +BSA_min_21 73 59 VLYDAEISQIHQSVTDTNVILSMDNSR 27 0 Unmodified _VLYDAEISQIHQSVTDTNVILSMDNSR_ 0 0 CON__P35908v2;CON__P35908 6 CID FTMS MULTI-SECPEP 1 -2 508.92177 3047.487 -0.028189 -1.4346E-05 NaN 0.42964 0.0020659 0 0 NaN NaN 1 0 0 0 72 23982.154296875 1 0 0 0 0 0 None Unknown 0;0 VLYDAEISQIHQSVTDTNVILSMDNSR;NTMVVHEPSAHIQVQPNEFTVEIWSR _VLYDAEISQIHQSVTDTNVILSMDNSR_;_NTMVVHEPSAHIQVQPNEFTVEIWSR_ 13 5 9 9 11 +BSA_min_21 80 65 YCGVPGEYWLGNDR 14 0 Unmodified _YCGVPGEYWLGNDR_ 0 0 CON__P02676 3 CID FTMS MULTI-MSMS 2 0 562.58407 1684.7304 -0.095012 -5.3452E-05 NaN 0.46942 0.011617 0 0 NaN NaN 1 0 0 0 78 21744.55859375 0.743883342518387 -1 0.0342566666666667 0 0 0 None Unknown 0 YCGVPGEYWLGNDR _YCGVPGEYWLGNDR_ 14 3 10 10 12 +BSA_min_21 92 75 YCGVPGEYWLGNDR 14 0 Unmodified _YCGVPGEYWLGNDR_ 0 0 CON__P02676 2 CID FTMS MULTI-MSMS 3 1 843.37247 1684.7304 1.6852 0.0014212 NaN 0.54095 0.011617 3.6449 3.6449 NaN NaN 1 0 0 0 89 10235.505859375 1 0 0 y13 5 0.01796629868727 11.7993127121924 1522.65637207031 1 0.00360499788750048 0.00961538461538462 None Unknown 3.64492303257886 YCGVPGEYWLGNDR _YCGVPGEYWLGNDR_ 15 3 10 10 13 +BSA_min_21 44 35 YICDNQDTISSK 12 0 Unmodified _YICDNQDTISSK_ 0 0 CON__P02769;bsa 2 CID FTMS MSMS 1 722.32466 1442.6348 NaN NaN NaN 0.25827 4.413E-09 24.343 7.7115 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN y3;y8;y9;y10;b9 300;200;500;700;30 -0.00453549397497;-0.0138762988750614;-0.0167184231250985;-0.0175643623499582;-0.0019145705750816 -14.1212848085697;-15.5485287132689;-16.594286035641;-15.0442644146915;-1.70415154482157 321.181396484375;892.450927734375;1007.48071289063;1167.51220703125;1123.47436523438 5 0.182617971514711 0.0357142857142857 None Unknown 24.3433433825462;16.6318347984703 YICDNQDTISSK;YICENQDSISSK _YICDNQDTISSK_;_YICENQDSISSK_ 16 0 11 11 14 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/msmsScans.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/msmsScans.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,160 @@ +Raw file Scan number Retention time Ion injection time Total ion current Collision energy Summations Base peak intensity Elapsed time Identified Matched Reverse MS/MS IDs Sequence Length Filtered peaks m/z Mass Charge Type Fragmentation Mass analyzer Parent intensity fraction Fraction of total spectrum Base peak fraction Precursor full scan number Precursor intensity Precursor apex fraction Precursor apex offset Precursor apex offset time Scan event number Modifications Modified sequence Proteins Score PEP Reporter PIF Reporter fraction Intens Comp Factor CTCD Comp RawOvFtT AGC Fill Scan index MS scan index MS scan number +BSA_min_21 2 0.01221 -1 47150 35 0 12358 -1 - + -1 EFWEPSDDEYK 11 150 722.798704576355 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 Unmodified _EFWEPSDDEYK_ REV__CON__Q28107 4.45112097361039 1 NaN NaN NaN 0 0 0 1 +BSA_min_21 3 0.017623 -1 17297 35 0 2580.2 -1 - -1 0 121 594.555969238281 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 1 0 1 +BSA_min_21 4 0.023405 -1 18183 35 0 2001.2 -1 - -1 GSGGSSAMCGGAGFGSR 17 142 759.809204101563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Oxidation (M) _GSGGSSAM(Oxidation (M))CGGAGFGSR_ CON__P50446 0 1 NaN NaN NaN 0 2 0 1 +BSA_min_21 5 0.029038 -1 16124 35 0 2760.5 -1 - -1 DLGEEHFK 8 116 487.732727050781 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _DLGEEHFK_ bsa;CON__P02769 4.13698178514225 1 NaN NaN NaN 0 3 0 1 +BSA_min_21 6 0.034095 -1 16526 35 0 4280.7 -1 - -1 0 113 372.19735409279 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN NaN NaN NaN 0 4 0 1 +BSA_min_21 8 0.04682 -1 65409 35 0 8882.5 -1 - -1 0 122 472.250845646481 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 5 1 7 +BSA_min_21 9 0.051375 -1 13709 35 0 4500 -1 - -1 0 114 891.331298828125 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 6 1 7 +BSA_min_21 10 0.057288 -1 8824.9 35 0 1033.7 -1 + 8 LGQYTSPVAK 10 122 532.293029785156 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _LGQYTSPVAK_ CON__ENSEMBL:ENSBTAP00000007350;CON__P01030 9.21405366890568 1 NaN NaN NaN 0 7 1 7 +BSA_min_21 11 0.062452 -1 11430 35 0 1724 -1 - -1 0 119 538.768188476563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN NaN NaN NaN 0 8 1 7 +BSA_min_21 12 0.06764 -1 7136.7 35 0 471.71 -1 - -1 NECFLSHK 8 115 517.73974609375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Unmodified _NECFLSHK_ bsa;CON__P02769 1.32764519023524 1 NaN NaN NaN 0 9 1 7 +BSA_min_21 14 0.080647 -1 33.829 35 0 18.526 -1 - -1 0 4 1568.24185979966 NaN 0 PEAK CID FTMS 0 0 0 13 63387.5625 1 0 0 1 NaN NaN NaN NaN NaN 0 10 2 13 +BSA_min_21 15 0.086635 -1 7892.6 35 0 2586 -1 - -1 0 111 526.229125976563 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 11 2 13 +BSA_min_21 16 0.091825 -1 6445.6 35 0 396.47 -1 + 7 GETGPAGPSGAPGPAGSR 18 115 508.24755859375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _GETGPAGPSGAPGPAGSR_ CON__P04258 0 1 NaN NaN NaN 0 12 2 13 +BSA_min_21 17 0.096923 -1 3111.3 35 0 341.89 -1 - + -1 HHSPSSGGAGLTMSK 15 112 735.343090637035 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Oxidation (M) _HHSPSSGGAGLTM(Oxidation (M))SK_ REV__CON__Q9NSB4 0 1 NaN NaN NaN 0 13 2 13 +BSA_min_21 18 0.10248 -1 5136.5 35 0 339.91 -1 - + -1 LVNMLEQHR 9 110 570.301832275435 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Unmodified _LVNMLEQHR_ REV__CON__Q6IME9 0 1 NaN NaN NaN 0 14 2 13 +BSA_min_21 20 0.11574 -1 3120.2 35 0 276.31 -1 - -1 0 114 693.814842092965 1385.61513125273 2 MULTI CID FTMS 0 0 0 19 25857.935546875 0.752232476411029 -2 0.06875 1 NaN NaN NaN NaN NaN 0 15 3 19 +BSA_min_21 21 0.12116 -1 2652.8 35 0 180.5 -1 - -1 EYEATLEECCAK 12 124 751.810485839844 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _EYEATLEECCAK_ bsa;CON__P02769 0 1 NaN NaN NaN 0 16 3 19 +BSA_min_21 22 0.12678 -1 3085 35 0 211.99 -1 - -1 0 102 672.697509765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 17 3 19 +BSA_min_21 23 0.13276 -1 2127.5 35 0 249.93 -1 - -1 0 120 960.878540039063 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN NaN NaN NaN 0 18 3 19 +BSA_min_21 24 0.13858 -1 2039.5 35 0 130 -1 - -1 0 120 964.882507324219 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN NaN NaN NaN 0 19 3 19 +BSA_min_21 26 0.15251 -1 11500 35 0 744.91 -1 - -1 0 127 518.23200061628 1034.44944829936 2 MULTI CID FTMS 0 0 0 25 49389.73046875 0.0109825061594874 -5 NaN 1 NaN NaN NaN NaN NaN 0 20 4 25 +BSA_min_21 27 0.15775 -1 4589.6 35 0 481.51 -1 - -1 0 101 457.253463518846 912.492374104492 2 MULTI CID FTMS 0 0 0 25 39425.62109375 1 0 0 2 NaN NaN NaN NaN NaN 0 21 4 25 +BSA_min_21 28 0.16272 -1 2946.3 35 0 208.84 -1 - -1 NPDDPDTVDVIMHMLDR 17 112 672.297790527344 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 2 Oxidation (M) _NPDDPDTVDVIM(Oxidation (M))HM(Oxidation (M))LDR_ CON__Q5D862 0 1 NaN NaN NaN 0 22 4 25 +BSA_min_21 29 0.1687 -1 1729.9 35 0 164.39 -1 - -1 0 108 960.376098632813 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN NaN NaN NaN 0 23 4 25 +BSA_min_21 30 0.17459 -1 6259.6 35 0 814.35 -1 - + -1 CLDSSYQGK 9 111 529.235261408654 1056.45596988411 2 MULTI CID FTMS 0 0 0 25 20563.033203125 1 0 0 5 Unmodified _CLDSSYQGK_ REV__CON__Q2UVX4 1.20515393167227 1 NaN NaN NaN 0 24 4 25 +BSA_min_21 32 0.1879 -1 23439 35 0 4577.4 -1 - + -1 SLSGSSFSK 9 126 450.225605290271 NaN 0 PEAK CID FTMS 0 0 0 31 3407.88354492188 0.498620912407523 -1 0.0352683333333333 1 Unmodified _SLSGSSFSK_ REV__CON__Q497I4 3.00671249584726 1 NaN NaN NaN 0 25 5 31 +BSA_min_21 33 0.19282 -1 3779.7 35 0 282.74 -1 - -1 0 112 707.71257651655 NaN 0 PEAK CID FTMS 0 0 0 31 36063.26953125 0.571979713244288 -5 0.174893333333333 2 NaN NaN NaN NaN NaN 0 26 5 31 +BSA_min_21 34 0.1989 -1 4361 35 0 327.99 -1 - -1 0 114 608.231742060451 1821.67339678155 3 MULTI CID FTMS 0 0 0 31 20183.677734375 1 0 0 3 NaN NaN NaN NaN NaN 0 27 5 31 +BSA_min_21 35 0.20474 -1 6793.7 35 0 926.24 -1 - -1 0 108 529.271581258558 1056.52860958392 2 MULTI CID FTMS 0 0 0 31 16876.625 1 0 0 4 NaN NaN NaN NaN NaN 0 28 5 31 +BSA_min_21 36 0.20987 -1 2861.1 35 0 158.67 -1 - -1 0 117 752.312973354317 1502.61139377543 2 MULTI CID FTMS 0 0 0 31 16075.5498046875 0.723250344811587 2 -0.0705116666666666 5 NaN NaN NaN NaN NaN 0 29 5 31 +BSA_min_21 38 0.22358 -1 3657.6 35 0 377.2 -1 - -1 0 126 693.814842092965 1385.61513125273 2 MULTI CID FTMS 0 0 0 37 21201.384765625 0.768353048416303 1 -0.0347783333333333 1 NaN NaN NaN NaN NaN 0 30 6 37 +BSA_min_21 39 0.22902 -1 3154.5 35 0 218.68 -1 - + -1 ACCHPIK 7 95 443.208935106999 NaN 0 PEAK CID FTMS 0 0 0 37 12162.61328125 0.532906717547009 -1 0.0357333333333333 2 Unmodified _ACCHPIK_ REV__CON__Q3SZ57 0 1 NaN NaN NaN 0 31 6 37 +BSA_min_21 40 0.23398 -1 3929.4 35 0 181.1 -1 - -1 0 108 581.33154296875 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 32 6 37 +BSA_min_21 41 0.23917 -1 1372.2 35 0 71.491 -1 - -1 0 99 835.112851459727 3336.42229997251 4 MULTI CID FTMS 0 0 0 37 13704.404296875 0.776917323495071 2 -0.0650516666666667 4 NaN NaN NaN NaN NaN 0 33 6 37 +BSA_min_21 42 0.24489 -1 3717.3 35 0 137.17 -1 - -1 0 112 558.256524235646 557.249247769046 1 MULTI CID FTMS 0 0 0 37 12168.720703125 0.651118234301548 2 -0.0650516666666667 5 NaN NaN NaN NaN NaN 0 34 6 37 +BSA_min_21 44 0.25827 -1 11208 35 0 1815.5 -1 + 16 YICDNQDTISSK 12 140 722.326232910156 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 Unmodified _YICDNQDTISSK_ bsa;CON__P02769 24.3433433825462 1 NaN NaN NaN 0 35 7 43 +BSA_min_21 45 0.26375 -1 1354.9 35 0 145.05 -1 + 6 GCTTTNSPSTPCQNCSR 17 91 964.384521484375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _GCTTTNSPSTPCQNCSR_ CON__Q6IFU6 0 1 NaN NaN NaN 0 36 7 43 +BSA_min_21 46 0.26967 -1 5443.9 35 0 327.04 -1 - -1 TVVEELDQR 9 109 544.782592773438 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _TVVEELDQR_ CON__Q7Z3Y7 0 1 NaN NaN NaN 0 37 7 43 +BSA_min_21 47 0.27488 -1 3479.4 35 0 184.14 -1 - -1 0 98 511.598826886422 NaN 0 PEAK CID FTMS 0 0 0 43 9893.10546875 0.778172988697121 -2 0.0705116666666666 4 NaN NaN NaN NaN NaN 0 38 7 43 +BSA_min_21 49 0.28842 -1 2928.2 35 0 166.11 -1 - -1 0 104 672.097534179688 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 39 8 48 +BSA_min_21 50 0.29444 -1 3769.3 35 0 345.11 -1 - -1 0 96 515.50401073216 514.49673426556 1 MULTI CID FTMS 0 0 0 48 21795.623046875 0.90246553026575 -1 0.0302733333333334 2 NaN NaN NaN NaN NaN 0 40 8 48 +BSA_min_21 51 0.29955 -1 3853.5 35 0 461.25 -1 - -1 0 94 561.239741256275 1120.46492957935 2 MULTI CID FTMS 0 0 0 48 16311.8935546875 0.154862283520364 -8 0.275678333333333 3 NaN NaN NaN NaN NaN 0 41 8 48 +BSA_min_21 52 0.30478 -1 5975.6 35 0 446.85 -1 - + -1 AQQTELGQSK 10 106 545.27949737721 1088.54444182122 2 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _AQQTELGQSK_ REV__CON__Q2UVX4 0 1 NaN NaN NaN 0 42 8 48 +BSA_min_21 53 0.31001 -1 5076.4 35 0 198.13 -1 - -1 0 110 537.205141490478 NaN 0 PEAK CID FTMS 0 0 0 48 5227.25244140625 1 0 0 5 NaN NaN NaN NaN NaN 0 43 8 48 +BSA_min_21 55 0.32315 -1 8846 35 0 1679.6 -1 - -1 0 102 445.75855605434 NaN 0 PEAK CID FTMS 0 0 0 54 106069.015625 0.257050233648399 -3 0.09971 1 NaN NaN NaN NaN NaN 0 44 9 54 +BSA_min_21 56 0.32814 -1 1248.1 35 0 66.043 -1 - -1 0 86 883.886786558384 3531.51804036714 4 MULTI CID FTMS 0 0 0 54 23082.083984375 1 0 0 2 NaN NaN NaN NaN NaN 0 45 9 54 +BSA_min_21 57 0.33417 -1 1127.7 35 0 67.589 -1 - -1 0 71 868.620310905507 NaN 0 PEAK CID FTMS 0 0 0 54 12854.5830078125 0.610546493461869 -2 0.0649316666666667 3 NaN NaN NaN NaN NaN 0 46 9 54 +BSA_min_21 58 0.34024 -1 2491.8 35 0 209.91 -1 - -1 0 103 695.309029143555 1388.60350535391 2 MULTI CID FTMS 0 0 0 54 13774.416015625 1 0 0 4 NaN NaN NaN NaN NaN 0 47 9 54 +BSA_min_21 59 0.34568 -1 2814.2 35 0 170.99 -1 - -1 0 108 663.349158042888 NaN 0 PEAK CID FTMS 0 0 0 54 5557.42529296875 0.78672792140025 -1 0.0346583333333333 5 NaN NaN NaN NaN NaN 0 48 9 54 +BSA_min_21 61 0.35894 -1 5272.3 35 0 1388.8 -1 - -1 0 98 550.258650387516 1098.50274784183 2 MULTI CID FTMS 0 0 0 60 39646.61328125 0.63330683305869 -2 0.0705216666666666 1 NaN NaN NaN NaN NaN 0 49 10 60 +BSA_min_21 62 0.36405 -1 4971.1 35 0 367.62 -1 - -1 0 124 798.798059951872 1595.58156697054 2 MULTI CID FTMS 0 0 0 60 25756.849609375 0.659768043939753 -1 0.0358633333333333 2 NaN NaN NaN NaN NaN 0 50 10 60 +BSA_min_21 63 0.36975 -1 1103.8 35 0 72.511 -1 - -1 0 85 883.886786558384 3531.51804036714 4 MULTI CID FTMS 0 0 0 60 21297.28515625 0.891551737008422 2 -0.07056 3 NaN NaN NaN NaN NaN 0 51 10 60 +BSA_min_21 64 0.37585 -1 7383 35 0 406.31 -1 - -1 0 125 520.980226551507 NaN 0 PEAK CID FTMS 0 0 0 60 20902.833984375 0.838772596150342 1 -0.0348916666666667 4 NaN NaN NaN NaN NaN 0 52 10 60 +BSA_min_21 65 0.38098 -1 4839.9 35 0 862.25 -1 - -1 0 96 457.740600585938 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN NaN NaN NaN 0 53 10 60 +BSA_min_21 67 0.39389 -1 5008.7 35 0 293.25 -1 + 9 TSDANINWNNLK 12 89 463.896861591717 1388.66875537535 3 MULTI CID FTMS 0 0 0 66 23524.845703125 0.459529453830584 -1 0.0348916666666667 1 Unmodified _TSDANINWNNLK_ CON__Q0IIK2;CON__Q29443 0 1 NaN NaN NaN 0 54 11 66 +BSA_min_21 68 0.39933 -1 4149.1 35 0 363.64 -1 - -1 0 89 460.718153311253 NaN 0 PEAK CID FTMS 0 0 0 66 3902.033203125 0.647426606587523 2 -0.069925 2 NaN NaN NaN NaN NaN 0 55 11 66 +BSA_min_21 69 0.40428 -1 2142.6 35 0 428.71 -1 - -1 0 112 965.383728027344 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 56 11 66 +BSA_min_21 70 0.41019 -1 3305.6 35 0 812.17 -1 + 11 TSDANINWNNLK 12 112 695.34261579893 1388.67067866466 2 MULTI CID FTMS 0 0 0 66 16808.548828125 0.978200928418143 -1 0.0348916666666667 4 Unmodified _TSDANINWNNLK_ CON__Q0IIK2;CON__Q29443 0 1 NaN NaN NaN 0 57 11 66 +BSA_min_21 71 0.41562 -1 3833.1 35 0 196.31 -1 - -1 0 114 629.477416631176 3142.35070082288 5 MULTI CID FTMS 0 0 0 66 18599.0703125 1 0 0 5 NaN NaN NaN NaN NaN 0 58 11 66 +BSA_min_21 73 0.42964 -1 6063.2 35 0 606.11 -1 - -1 0 110 508.586542557995 1522.73779827419 3 MULTI CID FTMS 0 0 0 72 23982.154296875 1 0 0 1 NaN NaN NaN NaN NaN 0 59 12 72 +BSA_min_21 74 0.43523 -1 4529.8 35 0 296.98 -1 - -1 0 114 552.821350097656 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 60 12 72 +BSA_min_21 75 0.44038 -1 3985.9 35 0 196.75 -1 - -1 0 114 630.346614543167 1258.67867615313 2 MULTI CID FTMS 0 0 0 72 18428.173828125 1 0 0 3 NaN NaN NaN NaN NaN 0 61 12 72 +BSA_min_21 76 0.44567 -1 4511.9 35 0 317.83 -1 - -1 0 110 587.2939453125 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN NaN NaN NaN 0 62 12 72 +BSA_min_21 77 0.45091 -1 3076.1 35 0 235.8 -1 - -1 0 97 456.710577549305 911.40660216541 2 MULTI CID FTMS 0 0 0 72 11472.0068359375 0.776591655133593 1 -0.0342566666666667 5 NaN NaN NaN NaN NaN 0 63 12 72 +BSA_min_21 79 0.46408 -1 8046.1 35 0 2530.8 -1 - -1 0 124 659.313062688387 1316.61157244357 2 MULTI CID FTMS 0 0 0 78 75823.4140625 0.205220828455177 -3 0.104816666666667 1 NaN NaN NaN NaN NaN 0 64 13 78 +BSA_min_21 80 0.46942 -1 5682.4 35 0 653.94 -1 + 14 YCGVPGEYWLGNDR 14 114 562.584019828143 1684.73023008463 3 MULTI CID FTMS 0 0 0 78 21744.55859375 0.743883342518387 -1 0.0342566666666667 2 Unmodified _YCGVPGEYWLGNDR_ CON__P02676 0 1 NaN NaN NaN 0 65 13 78 +BSA_min_21 81 0.47514 -1 5157.8 35 0 457.59 -1 - + -1 GISGTSFTPTCTQTAM 16 112 559.248529195839 1674.72375818772 3 MULTI CID FTMS 0 0 0 78 22552.126953125 0.702458415160759 -1 0.0342566666666667 3 Oxidation (M) _GISGTSFTPTCTQTAM(Oxidation (M))_ REV__CON__O76013 0 1 NaN NaN NaN 0 66 13 78 +BSA_min_21 82 0.48088 -1 2600.4 35 0 349.45 -1 + 1 DDPHACYSTVFDK 13 96 777.830754615117 1553.64695629703 2 MULTI CID FTMS 0 0 0 78 14602.341796875 1 0 0 4 Unmodified _DDPHACYSTVFDK_ bsa;CON__P02769 0 1 NaN NaN NaN 0 67 13 78 +BSA_min_21 83 0.4866 -1 3551.5 35 0 257.02 -1 - -1 0 103 481.280910537923 1440.82090221397 3 MULTI CID FTMS 0 0 0 78 11294.50390625 0.75014022680161 1 -0.036215 5 NaN NaN NaN NaN NaN 0 68 13 78 +BSA_min_21 85 0.50044 -1 6478.9 35 0 812.32 -1 - -1 0 121 461.26080830485 920.507063676499 2 MULTI CID FTMS 0 0 0 84 8401.8173828125 1 0 0 1 NaN NaN NaN NaN NaN 0 69 14 84 +BSA_min_21 86 0.50536 -1 1118.6 35 0 128.84 -1 - -1 0 73 1118.44777455138 2234.88099616955 2 MULTI CID FTMS 0 0 0 84 14839.318359375 0.631215990352139 -3 0.10614 2 NaN NaN NaN NaN NaN 0 70 14 84 +BSA_min_21 87 0.51136 -1 2747.4 35 0 164.3 -1 - + -1 SAFTAAGSDHSIQQQLSAK 19 107 649.656500765658 1945.94767289717 3 MULTI CID FTMS 0 0 0 84 9906.65625 0.731035034411789 -3 0.10614 3 Unmodified _SAFTAAGSDHSIQQQLSAK_ REV__CON__Q7Z3Y7 0 1 NaN NaN NaN 0 71 14 84 +BSA_min_21 88 0.51736 -1 4634.9 35 0 227.63 -1 - + -1 QYIEVEEHK 9 113 587.789123535156 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _QYIEVEEHK_ REV__CON__P15497 0 1 NaN NaN NaN 0 72 14 84 +BSA_min_21 90 0.53063 -1 3676.6 35 0 391.36 -1 - -1 0 121 663.818417871927 1325.62228281065 2 MULTI CID FTMS 0 0 0 89 22433.720703125 1 0 0 1 NaN NaN NaN NaN NaN 0 73 15 89 +BSA_min_21 91 0.536 -1 6432.4 35 0 469.38 -1 - -1 0 108 461.26080830485 920.507063676499 2 MULTI CID FTMS 0 0 0 89 11105.0380859375 0.582773675688734 -1 0.0305616666666666 2 NaN NaN NaN NaN NaN 0 74 15 89 +BSA_min_21 92 0.54095 -1 1662.1 35 0 101.49 -1 + 15 YCGVPGEYWLGNDR 14 104 843.373892920073 1684.73323290695 2 MULTI CID FTMS 0 0 0 89 10235.505859375 1 0 0 3 Unmodified _YCGVPGEYWLGNDR_ CON__P02676 3.64492303257886 1 NaN NaN NaN 0 75 15 89 +BSA_min_21 94 0.555 -1 4090.9 35 0 179.45 -1 - -1 0 114 589.224489597976 1764.65163939413 3 MULTI CID FTMS 0 0 0 93 41865.82421875 0.134644655179362 -1 0.0241150000000001 1 NaN NaN NaN NaN NaN 0 76 16 93 +BSA_min_21 95 0.5607 -1 1109.6 35 0 88.131 -1 - -1 0 86 1118.44777455138 2234.88099616955 2 MULTI CID FTMS 0 0 0 93 18238.990234375 0.932015421471072 -1 0.0241150000000001 2 NaN NaN NaN NaN NaN 0 77 16 93 +BSA_min_21 96 0.56671 -1 2329.6 35 0 82.846 -1 - + -1 SAFTAAGSDHSIQQQLSAK 19 101 649.656500765658 1945.94767289717 3 MULTI CID FTMS 0 0 0 93 18408.056640625 1 0 0 3 Unmodified _SAFTAAGSDHSIQQQLSAK_ REV__CON__Q7Z3Y7 0 1 NaN NaN NaN 0 78 16 93 +BSA_min_21 97 0.57267 -1 3282.6 35 0 126.67 -1 - -1 0 111 574.895096792991 1721.66346097917 3 MULTI CID FTMS 0 0 0 93 13570.9091796875 0.816197771013496 -1 0.0241150000000001 4 NaN NaN NaN NaN NaN 0 79 16 93 +BSA_min_21 98 0.57847 -1 3073.9 35 0 160.88 -1 + 10 TSDANINWNNLK 12 104 463.896861591717 1388.66875537535 3 MULTI CID FTMS 0 0 0 93 7351.9912109375 0.14361227054852 4 NaN 5 Unmodified _TSDANINWNNLK_ CON__Q0IIK2;CON__Q29443 2.86688527480472 1 NaN NaN NaN 0 80 16 93 +BSA_min_21 100 0.59204 -1 7953.6 35 0 2631.9 -1 - -1 0 99 883.334360235884 1764.65416753857 2 MULTI CID FTMS 0 0 0 99 73604.9921875 1 0 0 1 NaN NaN NaN NaN NaN 0 81 17 99 +BSA_min_22 2 0.0099267 -1 92126 35 0 18158 -1 - -1 0 150 467.559112548828 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 0 0 1 +BSA_min_22 3 0.01432 -1 66850 35 0 4510.8 -1 - -1 0 143 700.834350585938 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 1 0 1 +BSA_min_22 4 0.018968 -1 71720 35 0 9608.2 -1 - -1 0 140 751.424775125344 4502.50499195246 6 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 2 0 1 +BSA_min_22 5 0.023818 -1 10717 35 0 3583.6 -1 - -1 0 85 380.221771240234 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN NaN NaN NaN 0 3 0 1 +BSA_min_22 6 0.028663 -1 5862.4 35 0 843.81 -1 - + -1 LFQPNQTLAAM 11 121 625.315124511719 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Oxidation (M) _LFQPNQTLAAM(Oxidation (M))_ REV__CON__Q3ZBD7 0 1 NaN NaN NaN 0 4 0 1 +BSA_min_22 8 0.041343 -1 14823 35 0 3083.5 -1 - -1 0 124 535.532938275642 1603.57698542713 3 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 5 1 7 +BSA_min_22 9 0.047033 -1 11725 35 0 1117.6 -1 - + -1 QNLEETQTTFWEEVR 15 132 637.300354003906 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _QNLEETQTTFWEEVR_ REV__CON__A2A5Y0;REV__CON__REFSEQ:XP_986630 0 1 NaN NaN NaN 0 6 1 7 +BSA_min_22 10 0.05229 -1 11129 35 0 708.47 -1 - -1 0 148 802.796647172196 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 7 1 7 +BSA_min_22 11 0.058018 -1 1946.7 35 0 298.48 -1 - -1 QNHEYQVLLDVK 12 101 743.391237232841 NaN 0 PEAK CID FTMS 0 0 0 7 6663.53662109375 0.181049919274656 -2 NaN 4 Unmodified _QNHEYQVLLDVK_ CON__Q6IFX2 0 1 NaN NaN NaN 0 8 1 7 +BSA_min_22 12 0.063607 -1 18770 35 0 1755.4 -1 - -1 0 124 529.760951001102 1057.507349069 2 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN NaN NaN NaN 0 9 1 7 +BSA_min_22 14 0.07572 -1 9983.4 35 0 724.51 -1 - -1 0 186 1002.07797774428 3003.21210383305 3 MULTI CID FTMS 0 0 0 13 366467.3125 0.174249959970049 -3 NaN 1 NaN NaN NaN NaN NaN 0 10 2 13 +BSA_min_22 15 0.081662 -1 20776 35 0 2042.1 -1 - -1 0 145 758.799681270786 NaN 0 PEAK CID FTMS 0 0 0 13 238806.828125 0.354313425626399 -6 NaN 2 NaN NaN NaN NaN NaN 0 11 2 13 +BSA_min_22 16 0.08734 -1 1043.6 35 0 76.667 -1 - -1 0 74 500.870477623817 1499.58960347165 3 MULTI CID FTMS 0 0 0 13 151526.890625 0.277488679807193 -3 NaN 3 NaN NaN NaN NaN NaN 0 12 2 13 +BSA_min_22 17 0.09289 -1 8839.4 35 0 1765.4 -1 - -1 0 140 763.78868487966 1525.56281682612 2 MULTI CID FTMS 0 0 0 13 108695.0625 0.595859816171706 -3 NaN 4 NaN NaN NaN NaN NaN 0 13 2 13 +BSA_min_22 18 0.098508 -1 4665.1 35 0 344.52 -1 - -1 TLNNDIMLIK 10 114 595.826110839844 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Oxidation (M) _TLNNDIM(Oxidation (M))LIK_ CON__P07477 0 1 NaN NaN NaN 0 14 2 13 +BSA_min_22 20 0.1105 -1 8130.7 35 0 542.72 -1 - -1 0 136 700.329956054688 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 15 3 19 +BSA_min_22 21 0.11595 -1 754.25 35 0 48.88 -1 - -1 0 56 747.051004289932 NaN 0 PEAK CID FTMS 0 0 0 19 281058.59375 0.739736040351953 -1 0.03496 2 NaN NaN NaN NaN NaN 0 16 3 19 +BSA_min_22 22 0.12154 -1 12614 35 0 1854.5 -1 - -1 0 123 672.09619140625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 17 3 19 +BSA_min_22 23 0.12755 -1 22457 35 0 4392.3 -1 - -1 0 129 770.783134964434 1539.55171699567 2 MULTI CID FTMS 0 0 0 19 122651.6875 0.679258951970885 -2 0.0698166666666667 4 NaN NaN NaN NaN NaN 0 18 3 19 +BSA_min_22 24 0.13328 -1 816.81 35 0 41.107 -1 - -1 0 75 897.868759233535 1793.72296553387 2 MULTI CID FTMS 0 0 0 19 144864.3125 0.872451980782432 -2 0.0698166666666667 5 NaN NaN NaN NaN NaN 0 19 3 19 +BSA_min_22 26 0.14585 -1 15.473 35 0 11.113 -1 - -1 0 2 1568.11151991114 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 20 4 25 +BSA_min_22 27 0.15181 -1 8248.5 35 0 1003.1 -1 - -1 0 106 605.757433626998 1209.5003143208 2 MULTI CID FTMS 0 0 0 25 208133.984375 0.410817853693969 -6 NaN 2 NaN NaN NaN NaN NaN 0 21 4 25 +BSA_min_22 28 0.15696 -1 450.61 35 0 37.607 -1 - -1 0 51 936.921310884573 1871.82806883595 2 MULTI CID FTMS 0 0 0 25 105077.984375 0.156292262878872 -5 NaN 3 NaN NaN NaN NaN NaN 0 22 4 25 +BSA_min_22 29 0.16273 -1 2336.6 35 0 202.09 -1 - -1 0 127 1006.73804922963 3017.1923182891 3 MULTI CID FTMS 0 0 0 25 70910.609375 0.987881777977751 -1 0.0354166666666667 4 NaN NaN NaN NaN NaN 0 23 4 25 +BSA_min_22 30 0.16869 -1 6383.6 35 0 424.25 -1 - -1 0 143 767.805147408692 1533.59574188418 2 MULTI CID FTMS 0 0 0 25 91473.8671875 0.918782751580001 -5 NaN 5 NaN NaN NaN NaN NaN 0 24 4 25 +BSA_min_22 32 0.18122 -1 9342.2 35 0 1564.7 -1 - -1 0 107 453.692207260194 905.369861587189 2 MULTI CID FTMS 0 0 0 31 204670.359375 0.451141797751555 -2 0.0706216666666667 1 NaN NaN NaN NaN NaN 0 25 5 31 +BSA_min_22 33 0.18617 -1 4182.5 35 0 713.51 -1 - -1 0 93 509.528413459169 1525.56341097771 3 MULTI CID FTMS 0 0 0 31 140442.09375 1 0 0 2 NaN NaN NaN NaN NaN 0 26 5 31 +BSA_min_22 34 0.19177 -1 1843 35 0 219.84 -1 - + -1 VEPHDSYK 8 73 487.732391357422 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _VEPHDSYK_ REV__CON__ENSEMBL:ENSBTAP00000031900 0 1 NaN NaN NaN 0 27 5 31 +BSA_min_22 35 0.19679 -1 7999.8 35 0 606.35 -1 - -1 0 137 782.810769781102 1563.606986629 2 MULTI CID FTMS 0 0 0 31 97005.71875 0.806411109944257 -3 0.105581666666667 4 NaN NaN NaN NaN NaN 0 28 5 31 +BSA_min_22 36 0.20244 -1 834.98 35 0 122.62 -1 - -1 0 67 951.926446965936 1901.83834099867 2 MULTI CID FTMS 0 0 0 31 60919.375 0.677008530935385 1 -0.033945 5 NaN NaN NaN NaN NaN 0 29 5 31 +BSA_min_22 38 0.21535 -1 4411.3 35 0 1644.1 -1 - -1 0 75 394.975679576959 1575.87361244144 4 MULTI CID FTMS 0 0 0 37 12836.6162109375 0.0215940127450245 -3 0.104566666666667 1 NaN NaN NaN NaN NaN 0 30 6 37 +BSA_min_22 39 0.22026 -1 4311.6 35 0 512.23 -1 - -1 0 89 514.191380321999 1539.5523115662 3 MULTI CID FTMS 0 0 0 37 93949.0546875 1 0 0 2 NaN NaN NaN NaN NaN 0 31 6 37 +BSA_min_22 40 0.22583 -1 2740.4 35 0 265.99 -1 - -1 0 126 1006.73804922963 3017.1923182891 3 MULTI CID FTMS 0 0 0 37 62163.81640625 0.654152830502633 2 -0.0701050000000001 3 NaN NaN NaN NaN NaN 0 32 6 37 +BSA_min_22 41 0.23175 -1 3942.7 35 0 441.31 -1 - -1 0 95 906.377476273974 905.370199807374 1 MULTI CID FTMS 0 0 0 37 71500.890625 0.6754229975714 -1 0.033945 4 NaN NaN NaN NaN NaN 0 33 6 37 +BSA_min_22 42 0.2375 -1 4552 35 0 813.95 -1 - -1 0 88 483.920562744141 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN NaN NaN NaN 0 34 6 37 +BSA_min_22 44 0.25014 -1 938.56 35 0 54.185 -1 - -1 0 70 951.926446965936 1901.83834099867 2 MULTI CID FTMS 0 0 0 43 54392.33203125 0.752595058085392 3 -0.0867933333333333 1 NaN NaN NaN NaN NaN 0 35 7 43 +BSA_min_22 45 0.25602 -1 5713.9 35 0 1285.1 -1 - + -1 NGVPFTAGEDQVFGK 15 101 522.590152580746 1564.74862834244 3 MULTI CID FTMS 0 0 0 43 46280.82421875 0.2485250923713 -2 0.0686416666666667 2 Unmodified _NGVPFTAGEDQVFGK_ REV__CON__Q29RQ1 0 1 NaN NaN NaN 0 36 7 43 +BSA_min_22 46 0.26165 -1 9267.2 35 0 1133.4 -1 - -1 0 137 778.265717227587 1554.51688152197 2 MULTI CID FTMS 0 0 0 43 44206.015625 0.653491063302951 4 -0.12153 3 NaN NaN NaN NaN NaN 0 37 7 43 +BSA_min_22 47 0.26734 -1 3771.5 35 0 657.13 -1 - -1 0 99 519.919237531923 1556.73588319597 3 MULTI CID FTMS 0 0 0 43 44579.81640625 0.24391263163879 -3 0.103846666666667 4 NaN NaN NaN NaN NaN 0 38 7 43 +BSA_min_22 48 0.27297 -1 1505 35 0 155 -1 - + -1 LLEEQVFMANGVSLQLQR 18 68 692.372628656259 NaN 0 PEAK CID FTMS 0 0 0 43 22886.505859375 1 0 0 5 Unmodified _LLEEQVFMANGVSLQLQR_ REV__CON__A2I7N0 0 1 NaN NaN NaN 0 39 7 43 +BSA_min_22 50 0.28514 -1 1002.2 35 0 66.546 -1 - -1 0 72 580.349258270528 1158.68396360786 2 MULTI CID FTMS 0 0 0 49 572034.5625 0.190864566749431 -5 0.174671666666667 1 NaN NaN NaN NaN NaN 0 40 8 49 +BSA_min_22 51 0.29038 -1 973.07 35 0 65.279 -1 - -1 0 65 434.24607494536 866.477596957521 2 MULTI CID FTMS 0 0 0 49 332063.75 0.473898148584216 -2 0.0701050000000001 2 NaN NaN NaN NaN NaN 0 41 8 49 +BSA_min_22 52 0.29526 -1 192.37 35 0 24.57 -1 - -1 0 26 1146.0434746856 2290.072396438 2 MULTI CID FTMS 0 0 0 49 130328.875 0.321132325853995 -1 0.0354083333333334 3 NaN NaN NaN NaN NaN 0 42 8 49 +BSA_min_22 53 0.30142 -1 5318.5 35 0 978.52 -1 - -1 0 107 541.296979855422 1080.57940677764 2 MULTI CID FTMS 0 0 0 49 222524.171875 0.344923848893263 -5 0.174671666666667 4 NaN NaN NaN NaN NaN 0 43 8 49 +BSA_min_22 54 0.30663 -1 8985.6 35 0 1726.3 -1 - + -1 NGVPFTAGEDQVFGK 15 99 522.590152580746 1564.74862834244 3 MULTI CID FTMS 0 0 0 49 65729.890625 0.347702978745774 -1 0.0354083333333334 5 Unmodified _NGVPFTAGEDQVFGK_ REV__CON__Q29RQ1 0 1 NaN NaN NaN 0 44 8 49 +BSA_min_22 56 0.31919 -1 7950.5 35 0 441.24 -1 - -1 0 120 570.736416925827 1139.45828091845 2 MULTI CID FTMS 0 0 0 55 218145 1 0 0 1 NaN NaN NaN NaN NaN 0 45 9 55 +BSA_min_22 57 0.32439 -1 4826 35 0 502.05 -1 - -1 0 125 650.782961439418 1299.55136994564 2 MULTI CID FTMS 0 0 0 55 92284.234375 0.909720899075845 -1 0.0338833333333333 2 NaN NaN NaN NaN NaN 0 46 9 55 +BSA_min_22 59 0.3368 -1 35.647 35 0 26.673 -1 - -1 0 2 1568.1961361377 NaN 0 PEAK CID FTMS 0 0 0 58 119457.25 0.763903589403559 -3 0.0867933333333333 1 NaN NaN NaN NaN NaN 0 47 10 58 +BSA_min_22 60 0.34278 -1 7315.2 35 0 371.11 -1 + 2 ECCHGDLLECADDR 14 123 583.891660116344 1748.65315094923 3 MULTI CID FTMS 0 0 0 58 153296.796875 1 0 0 2 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 4.06002529511453 1 NaN NaN NaN 0 48 10 58 +BSA_min_22 61 0.34865 -1 8266.8 35 0 739.36 -1 - -1 0 116 529.760951001102 1057.507349069 2 MULTI CID FTMS 0 0 0 58 126801.546875 0.923668523686074 2 -0.04727 3 NaN NaN NaN NaN NaN 0 49 10 58 +BSA_min_22 62 0.35379 -1 3621.5 35 0 436.95 -1 - -1 0 119 765.459762500452 1528.9049720677 2 MULTI CID FTMS 0 0 0 58 65923.171875 0.520127034738169 -2 0.051385 4 NaN NaN NaN NaN NaN 0 50 10 58 +BSA_min_22 63 0.35942 -1 4625.1 35 0 1073.7 -1 - + -1 VELLELIDR 9 93 550.320290265201 1098.6260275972 2 MULTI CID FTMS 0 0 0 58 57010.42578125 0.822154464216908 -3 0.0867933333333333 5 Unmodified _VELLELIDR_ REV__CON__Q2YDI2 0 1 NaN NaN NaN 0 51 10 58 +BSA_min_22 65 0.37131 -1 2488.7 35 0 217.73 -1 - -1 0 103 765.459762500452 1528.9049720677 2 MULTI CID FTMS 0 0 0 64 104135.78125 0.559224128324958 -1 0.0347366666666666 1 NaN NaN NaN NaN NaN 0 52 11 64 +BSA_min_22 67 0.3858 -1 6280.8 35 0 359.29 -1 + 3 ECCHGDLLECADDR 14 115 583.891660116344 1748.65315094923 3 MULTI CID FTMS 0 0 0 66 93077.6484375 0.590638368628048 -6 0.16876 1 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 0 1 NaN NaN NaN 0 53 12 66 +BSA_min_22 68 0.39159 -1 6034 35 0 1400.5 -1 - -1 GYHLNEEGTR 10 115 588.27486664137 1174.53518034954 2 MULTI CID FTMS 0 0 0 66 57469.28125 0.587585869537173 -3 0.0647716666666667 2 Unmodified _GYHLNEEGTR_ CON__ENSEMBL:ENSBTAP00000016046 0 1 NaN NaN NaN 0 54 12 66 +BSA_min_22 70 0.4039 -1 387.21 35 0 34.404 -1 - -1 0 32 1183.70457217581 2365.39459141842 2 MULTI CID FTMS 0 0 0 69 88180.953125 1 0 0 1 NaN NaN NaN NaN NaN 0 55 13 69 +BSA_min_22 71 0.40998 -1 6765.8 35 0 508.67 -1 - -1 0 105 511.722861180277 1021.43116942735 2 MULTI CID FTMS 0 0 0 69 88299.2578125 0.90380053783557 -1 0.019775 2 NaN NaN NaN NaN NaN 0 56 13 69 +BSA_min_22 72 0.41503 -1 1824.3 35 0 158.2 -1 - -1 0 107 1002.07797774428 3003.21210383305 3 MULTI CID FTMS 0 0 0 69 44722.15234375 0.0212647431022184 8 -0.16323 3 NaN NaN NaN NaN NaN 0 57 13 69 +BSA_min_22 73 0.42101 -1 700.97 35 0 45.614 -1 - -1 0 62 747.54713506966 NaN 0 PEAK CID FTMS 0 0 0 69 47683.56640625 0.163391162978462 9 -0.185018333333333 4 NaN NaN NaN NaN NaN 0 58 13 69 +BSA_min_22 75 0.4333 -1 213.41 35 0 43.272 -1 - -1 0 24 1146.0434746856 2290.072396438 2 MULTI CID FTMS 0 0 0 74 102962.9140625 0.243369234361311 5 -0.102611666666667 1 NaN NaN NaN NaN NaN 0 59 14 74 +BSA_min_22 76 0.43931 -1 10561 35 0 3357.8 -1 - -1 0 161 882.35364043549 1762.69272793778 2 MULTI CID FTMS 0 0 0 74 65622.515625 0.300250632980892 -5 0.114316666666667 2 NaN NaN NaN NaN NaN 0 60 14 74 +BSA_min_22 77 0.44516 -1 1115 35 0 260.17 -1 - -1 0 45 421.6946603681 NaN 0 PEAK CID FTMS 0 0 0 74 77002.7578125 1 0 0 3 NaN NaN NaN NaN NaN 0 61 14 74 +BSA_min_22 79 0.45692 -1 12429 35 0 2561.2 -1 - -1 0 159 882.35364043549 1762.69272793778 2 MULTI CID FTMS 0 0 0 78 125207.5546875 0.480544973772156 -2 0.0532533333333333 1 NaN NaN NaN NaN NaN 0 62 15 78 +BSA_min_22 80 0.46277 -1 3207.6 35 0 297.68 -1 - -1 0 104 519.302064481083 1036.58957602897 2 MULTI CID FTMS 0 0 0 78 107721.2890625 0.756074997274729 -3 0.0730283333333333 2 NaN NaN NaN NaN NaN 0 63 15 78 +BSA_min_22 81 0.46789 -1 1712.2 35 0 155.47 -1 - -1 0 80 687.864856762204 1373.71516059121 2 MULTI CID FTMS 0 0 0 78 62486.453125 0.779007469574137 -5 0.120298333333333 3 NaN NaN NaN NaN NaN 0 64 15 78 +BSA_min_22 82 0.47339 -1 2066.8 35 0 277.38 -1 - -1 0 102 706.30552913519 1410.59650533718 2 MULTI CID FTMS 0 0 0 78 46566.94140625 0.933613855450418 -2 0.0532533333333333 4 NaN NaN NaN NaN NaN 0 65 15 78 +BSA_min_22 84 0.48564 -1 10930 35 0 956.2 -1 - -1 0 149 759.303833007813 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 66 16 83 +BSA_min_22 85 0.4913 -1 5536.7 35 0 592.18 -1 - -1 0 120 586.330980330897 1170.64740772859 2 MULTI CID FTMS 0 0 0 83 65373.234375 1 0 0 2 NaN NaN NaN NaN NaN 0 67 16 83 +BSA_min_22 87 0.50368 -1 592.85 35 0 182.65 -1 - -1 0 45 1502.25634765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN NaN NaN NaN 0 68 17 86 +BSA_min_22 89 0.51803 -1 3787.5 35 0 204.12 -1 - -1 0 118 586.330980330897 1170.64740772859 2 MULTI CID FTMS 0 0 0 88 87861.3359375 0.892882174576085 4 -0.0718366666666667 1 NaN NaN NaN NaN NaN 0 69 18 88 +BSA_min_22 90 0.52328 -1 3324.1 35 0 503.57 -1 + 4 ECCHGDLLECADDR 14 116 875.335138792643 1748.65572465208 2 MULTI CID FTMS 0 0 0 88 65524.953125 1 0 0 2 Unmodified _ECCHGDLLECADDR_ bsa;CON__P02769 3.64492303257886 1 NaN NaN NaN 0 70 18 88 +BSA_min_22 92 0.53604 -1 1584.9 35 0 55.739 -1 - -1 0 95 594.55510633116 1780.64348959368 3 MULTI CID FTMS 0 0 0 91 73712.65625 0.32216225208255 -3 0.0503366666666666 1 NaN NaN NaN NaN NaN 0 71 19 91 +BSA_min_22 93 0.54179 -1 2714.4 35 0 210.49 -1 - -1 0 109 664.969909667969 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN NaN NaN NaN 0 72 19 91 +BSA_min_22 95 0.55474 -1 3493.2 35 0 289.39 -1 - -1 0 105 613.754756007251 1225.4949590813 2 MULTI CID FTMS 0 0 0 94 38025.9921875 0.998631205980059 5 NaN 1 NaN NaN NaN NaN NaN 0 73 20 94 +BSA_min_22 98 0.58882 -1 5962.2 35 0 423.24 -1 - -1 0 117 577.318869144967 576.311592678367 1 MULTI CID FTMS 0 0 0 97 938697.4375 0.505617380261114 10 NaN 1 NaN NaN NaN NaN NaN 0 74 22 97 +BSA_min_22 99 0.59405 -1 2406.8 35 0 329.59 -1 - -1 LGSSCSGSGDSGR 13 104 613.757507324219 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _LGSSCSGSGDSGR_ CON__Q5D862 0 1 NaN NaN NaN 0 75 22 97 +BSA_min_22 100 0.59926 -1 7827.3 35 0 2715 -1 - -1 0 106 891.338134765625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN NaN NaN NaN 0 76 22 97 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/mzRange.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/mzRange.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,3709 @@ +Raw file m/z Peaks / Da Single peaks / Da Isotope patterns / Da Single isotope patterns / Da SILAC pairs / Da Identified SILAC pairs / Da SILAC identification rate [%] MS/MS / Da Identified MS/MS / Da 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1990.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1991.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1992.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1993.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1994.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1995.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1996.18692779541 0 0 0 0 0 0 NaN 0 0 +BSA_min_22 1997.18692779541 0 0 0 0 0 0 NaN 0 0 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/parameters.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/parameters.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,105 @@ +Parameter Value +Version 1.6.10.43 +User name dglaetzer +Machine name FPROT-BEAST +Date of writing 03/09/2020 19:26:36 +Include contaminants True +PSM FDR 0.01 +PSM FDR Crosslink 0.01 +Protein FDR 0.01 +Site FDR 0.01 +Use Normalized Ratios For Occupancy True +Min. peptide Length 7 +Min. score for unmodified peptides 0 +Min. score for modified peptides 40 +Min. delta score for unmodified peptides 0 +Min. delta score for modified peptides 6 +Min. unique peptides 0 +Min. razor peptides 1 +Min. peptides 1 +Use only unmodified peptides and True +Modifications included in protein quantification Oxidation (M);Acetyl (Protein N-term) +Peptides used for protein quantification Razor +Discard unmodified counterpart peptides True +Label min. ratio count 2 +Use delta score False +iBAQ False +iBAQ log fit False +Match between runs False +Find dependent peptides False +Fasta file D:\shared\dglaetzer\maxquant_tool\test1\bsa.fasta +Decoy mode revert +Include contaminants True +Advanced ratios True +Fixed andromeda index folder +Temporary folder +Combined folder location +Second peptides True +Stabilize large LFQ ratios True +Separate LFQ in parameter groups False +Require MS/MS for LFQ comparisons True +Calculate peak properties False +Main search max. combinations 200 +Advanced site intensities True +Write msScans table False +Write msmsScans table True +Write ms3Scans table True +Write allPeptides table True +Write mzRange table True +Write pasefMsmsScans table True +Write accumulatedPasefMsmsScans table True +Max. peptide mass [Da] 4600 +Min. peptide length for unspecific search 8 +Max. peptide length for unspecific search 25 +Razor protein FDR True +Disable MD5 False +Max mods in site table 3 +Match unidentified features False +Epsilon score for mutations +Evaluate variant peptides separately True +Variation mode None +MS/MS tol. (FTMS) 20 ppm +Top MS/MS peaks per Da interval. (FTMS) 12 +Da interval. (FTMS) 100 +MS/MS deisotoping (FTMS) True +MS/MS deisotoping tolerance (FTMS) 7 +MS/MS deisotoping tolerance unit (FTMS) ppm +MS/MS higher charges (FTMS) True +MS/MS water loss (FTMS) True +MS/MS ammonia loss (FTMS) True +MS/MS dependent losses (FTMS) True +MS/MS recalibration (FTMS) False +MS/MS tol. (ITMS) 0.5 Da +Top MS/MS peaks per Da interval. (ITMS) 8 +Da interval. (ITMS) 100 +MS/MS deisotoping (ITMS) False +MS/MS deisotoping tolerance (ITMS) 0.15 +MS/MS deisotoping tolerance unit (ITMS) Da +MS/MS higher charges (ITMS) True +MS/MS water loss (ITMS) True +MS/MS ammonia loss (ITMS) True +MS/MS dependent losses (ITMS) True +MS/MS recalibration (ITMS) False +MS/MS tol. (TOF) 40 ppm +Top MS/MS peaks per Da interval. (TOF) 10 +Da interval. (TOF) 100 +MS/MS deisotoping (TOF) True +MS/MS deisotoping tolerance (TOF) 0.01 +MS/MS deisotoping tolerance unit (TOF) Da +MS/MS higher charges (TOF) True +MS/MS water loss (TOF) True +MS/MS ammonia loss (TOF) True +MS/MS dependent losses (TOF) True +MS/MS recalibration (TOF) False +MS/MS tol. (Unknown) 20 ppm +Top MS/MS peaks per Da interval. (Unknown) 12 +Da interval. (Unknown) 100 +MS/MS deisotoping (Unknown) True +MS/MS deisotoping tolerance (Unknown) 7 +MS/MS deisotoping tolerance unit (Unknown) ppm +MS/MS higher charges (Unknown) True +MS/MS water loss (Unknown) True +MS/MS ammonia loss (Unknown) True +MS/MS dependent losses (Unknown) True +MS/MS recalibration (Unknown) False +Site tables Oxidation (M)Sites.txt diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/peptides.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/peptides.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,13 @@ +Sequence N-term cleavage window C-term cleavage window Amino acid before First amino acid Second amino acid Second last amino acid Last amino acid Amino acid after A Count R Count N Count D Count C Count Q Count E Count G Count H Count I Count L Count K Count M Count F Count P Count S Count T Count W Count Y Count V Count U Count O Count Length Missed cleavages Mass Proteins Leading razor protein Start position End position Unique (Groups) Unique (Proteins) Charges PEP Score Intensity Reverse Potential contaminant id Protein group IDs Mod. peptide IDs Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs MS/MS Count +AEFVEVTK LKAWSVARLSQKFPKAEFVEVTKLVTDLTK LSQKFPKAEFVEVTKLVTDLTKVHKECCHG K A E T K L 1 0 0 0 0 0 2 0 0 0 0 1 0 1 0 0 1 0 0 2 0 0 8 0 921.48075 CON__P02769;bsa CON__P02769 249 256 yes no 2 0.010981 3.3922 43020 + 0 0 0 0 0 0 0 +DDPHACYSTVFDK LAKEYEATLEECCAKDDPHACYSTVFDKLK AKDDPHACYSTVFDKLKHLVDEPQNLIKQN K D D D K L 1 0 0 3 1 0 0 0 1 0 0 1 0 1 1 1 1 0 1 1 0 0 13 0 1553.6457 CON__P02769;bsa CON__P02769 387 399 yes no 2 0.0081868 0 32419 + 1 0 1 1 1 1 1 +ECCHGDLLECADDR VEVTKLVTDLTKVHKECCHGDLLECADDRA KECCHGDLLECADDRADLAKYICDNQDTIS K E C D R A 1 1 0 3 3 0 2 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 14 0 1748.6553 CON__P02769;bsa CON__P02769 267 280 yes no 2;3 0.011617 4.06 485350 + 2 0 2 2;3 2;3;4 2 3 +FNETTEK NMENPPECYRHAENRFNETTEKSLKIVQRE CYRHAENRFNETTEKSLKIVQRECEHFQNL R F N E K S 0 0 1 0 0 0 2 0 0 0 0 1 0 1 0 0 2 0 0 0 0 0 7 0 867.39741 CON__REFSEQ:XP_585019 CON__REFSEQ:XP_585019 401 407 yes yes 1 0.0062991 0 40514 + 3 8 3 4 5 5 0 +GCTTTNSPSTPCQNCSR ______________________________ TTTNSPSTPCQNCSRITNVSTISSNNGCHP K G C S R I 0 1 2 0 3 1 0 1 0 0 0 0 0 0 2 3 4 0 0 0 0 0 17 0 1926.7618 CON__Q6IFU6 CON__Q6IFU6 5 21 yes yes 2 0.016056 0 0 + 4 7 4 5 6 6 1 +GETGPAGPSGAPGPAGSR GPPGPVGPAGKSGDRGETGPAGPSGAPGPA GPAGPSGAPGPAGSRGPPGPQGPRGDKGET R G E S R G 3 1 0 0 0 0 1 6 0 0 0 0 0 0 4 2 1 0 0 0 0 0 18 0 1521.7172 CON__P04258 CON__P04258 1065 1082 yes yes 3 0.014811 0 0 + 5 4 5 6 7 7 1 +LGQYTSPVAK RKKRNVNFQKAIHEKLGQYTSPVAKRCCQD AIHEKLGQYTSPVAKRCCQDGLTRLPMART K L G A K R 1 0 0 0 0 1 0 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 10 0 1062.571 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030 689 698 yes no 2 0.0086806 9.2141 0 + 6 1 6 7 8 8 1 +TSDANINWNNLK KNTPEKGYLAVAVVKTSDANINWNNLKDKK VVKTSDANINWNNLKDKKSCHTAVDRTAGW K T S L K D 1 0 4 1 0 0 0 0 0 1 1 1 0 0 0 1 1 1 0 0 0 0 12 0 1388.6684 CON__Q29443;CON__Q0IIK2 CON__Q29443 438 449 yes no 2;3 0.0052683 2.8669 137580 + 7 6 7 8;9 9;10;11 9 3 +VLDQYIFELSR KLPMNKDVCDEGNTKVLDQYIFELSRKTQI GNTKVLDQYIFELSRKTQIPEVFLTKILES K V L S R K 0 1 0 1 0 1 1 0 0 1 2 0 0 1 0 1 0 0 1 1 0 0 11 0 1381.7242 CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 CON__Q3MHN5 341 351 yes no 2 0.01812 0 89423 + 8 2 8 10 12 12 0 +VLYDAEISQIHQSVTDTNVILSMDNSR QSKVDLLNQEIEFLKVLYDAEISQIHQSVT SVTDTNVILSMDNSRNLDLDSIIAEVKAQY K V L S R N 1 1 2 3 0 2 1 0 1 3 2 0 1 0 0 4 2 0 1 3 0 0 27 0 3047.487 CON__P35908v2;CON__P35908 CON__P35908v2 315 341 yes no 6 0.0020659 0 26948 + 9 5 9 11 13 13 0 +YCGVPGEYWLGNDR KQGFGNIATNAEGKKYCGVPGEYWLGNDRI KYCGVPGEYWLGNDRISQLTNMGPTKLLIE K Y C D R I 0 1 1 1 1 0 1 3 0 0 1 0 0 0 1 0 0 1 2 1 0 0 14 0 1684.7304 CON__P02676 CON__P02676 319 332 yes yes 2;3 0.011617 3.6449 114330 + 10 3 10 12;13 14;15 14 2 +YICDNQDTISSK GDLLECADDRADLAKYICDNQDTISSKLKE LAKYICDNQDTISSKLKECCDKPLLEKSHC K Y I S K L 0 0 1 2 1 1 0 0 0 2 0 1 0 0 0 2 1 0 1 0 0 0 12 0 1442.6348 CON__P02769;bsa CON__P02769 286 297 yes no 2 4.413E-09 24.343 0 + 11 0 11 14 16 16 1 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/proteinGroups.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/proteinGroups.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,10 @@ +Protein IDs Majority protein IDs Peptide counts (all) Peptide counts (razor+unique) Peptide counts (unique) Fasta headers Number of proteins Peptides Razor + unique peptides Unique peptides Sequence coverage [%] Unique + razor sequence coverage [%] Unique sequence coverage [%] Mol. weight [kDa] Sequence length Sequence lengths Q-value Score Intensity MS/MS count Only identified by site Reverse Potential contaminant id Peptide IDs Peptide is razor Mod. peptide IDs Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs Oxidation (M) site positions +CON__P02769;bsa CON__P02769;bsa 4;4 4;4 4;4 ;bsa sp|P02769|ALBU_BOVIN Serum albumin OS=Bos taurus OX=9913 GN=ALB PE=1 SV=4 2 4 4 4 7.7 7.7 7.7 69.293 607 607;607 0 30.336 560790 5 + 0 0;1;2;11 True;True;True;True 0;1;2;11 0;1;2;3;14 0;1;2;3;4;16 0;1;2;16 +CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 CON__P01030;CON__ENSEMBL:ENSBTAP00000007350 1;1 1;1 1;1 ; 2 1 1 1 0.6 0.6 0.6 192.79 1741 1741;1742 0 6.0615 0 1 + 1 6 True 6 7 8 8 +CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 CON__Q3MHN5;CON__ENSEMBL:ENSBTAP00000018229 1;1 1;1 1;1 ; 2 1 1 1 2.3 2.3 2.3 53.341 474 474;475 0 5.7418 89423 0 + 2 8 True 8 10 12 12 +CON__P02676 CON__P02676 1 1 1 1 1 1 1 2.8 2.8 2.8 56.44 495 495 0 5.9349 114330 2 + 3 10 True 10 12;13 14;15 14 +CON__P04258 CON__P04258 1 1 1 1 1 1 1 1.2 1.2 1.2 138.44 1466 1466 0 5.8294 0 1 + 4 5 True 5 6 7 7 +CON__P35908v2;CON__P35908 CON__P35908v2;CON__P35908 1;1 1;1 1;1 ; 2 1 1 1 4.2 4.2 4.2 65.432 639 639;645 0 6.6849 26948 0 + 5 9 True 9 11 13 13 +CON__Q29443;CON__Q0IIK2 CON__Q29443;CON__Q0IIK2 1;1 1;1 1;1 ; 2 1 1 1 1.8 1.8 1.8 75.829 685 685;704 0 6.2783 137580 3 + 6 7 True 7 8;9 9;10;11 9 +CON__Q6IFU6 CON__Q6IFU6 1 1 1 1 1 1 1 3.5 3.5 3.5 55.651 491 491 0 5.7944 0 1 + 7 4 True 4 5 6 6 +CON__REFSEQ:XP_585019 CON__REFSEQ:XP_585019 1 1 1 1 1 1 1 1.2 1.2 1.2 69.561 604 604 0 6.2007 40514 0 + 8 3 True 3 4 5 5 diff -r 3fc2116ac6d9 -r 2d67fb758956 test-data/txt/summary.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/txt/summary.txt Sat Apr 11 11:50:09 2020 -0400 @@ -0,0 +1,4 @@ +Raw file Enzyme Enzyme mode Enzyme first search Enzyme mode first search Use enzyme first search Variable modifications Fixed modifications Multi modifications Variable modifications first search Use variable modifications first search Requantify Multiplicity Max. missed cleavages Labels0 LC-MS run type Time-dependent recalibration MS MS/MS MS3 MS/MS Submitted MS/MS Submitted (SIL) MS/MS Submitted (ISO) MS/MS Submitted (PEAK) MS/MS Identified MS/MS Identified (SIL) MS/MS Identified (ISO) MS/MS Identified (PEAK) MS/MS Identified [%] MS/MS Identified (SIL) [%] MS/MS Identified (ISO) [%] MS/MS Identified (PEAK) [%] Peptide Sequences Identified Peaks Peaks Sequenced Peaks Sequenced [%] Peaks Repeatedly Sequenced Peaks Repeatedly Sequenced [%] Isotope Patterns Isotope Patterns Sequenced Isotope Patterns Sequenced (z>1) Isotope Patterns Sequenced [%] Isotope Patterns Sequenced (z>1) [%] Isotope Patterns Repeatedly Sequenced Isotope Patterns Repeatedly Sequenced [%] Recalibrated Av. Absolute Mass Deviation [ppm] Mass Standard Deviation [ppm] Av. Absolute Mass Deviation [mDa] Mass Standard Deviation [mDa] +BSA_min_21 Trypsin/P Specific False Oxidation (M);Acetyl (Protein N-term) Carbamidomethyl (C) False False 1 0 Standard 18 82 0 123 41 0 82 10 6 0 4 8.1 15 0 4.9 10 1031 56 5.4 1 1.8 115 35 33 30 35 6 17 + 0.89087 1.1135 0.66933 0.8609 +BSA_min_22 Trypsin/P Specific False Oxidation (M);Acetyl (Protein N-term) Carbamidomethyl (C) False False 1 0 Standard 23 77 0 101 53 0 48 3 3 0 0 3 5.7 0 0 2 1675 61 3.6 1 1.6 299 43 41 14 15 10 23 + 0.73591 0.87113 0.46826 0.52276 +Total 41 159 0 224 94 0 130 13 9 0 4 5.8 9.6 0 3.1 12 2706 414 78 74 19 20 16 21 0.84659 1.05 0.61188 0.77941