prims_metabolomics: export_to_metexp

annotate export_to_metexp_tabular.py @ 57:963684611ccb

fix for xcms support in msclust

author	pieter.lukasse@wur.nl
date	Fri, 12 Dec 2014 12:06:36 +0100
parents	19d8fd10248e
children

rev	line source
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	1 #!/usr/bin/env python
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	2 # encoding: utf-8
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	3 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	4 Module to combine output from the GCMS Galaxy tools RankFilter, CasLookup and MsClust
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	5 into a tabular file that can be uploaded to the MetExp database.
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	6
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	7 RankFilter, CasLookup are already combined by combine_output.py so here we will use
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	8 this result. Furthermore here one of the MsClust
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	9 quantification files containing the respective spectra details are to be combined as well.
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	10
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	11 Extra calculations performed:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	12 - The column MW is also added here and is derived from the column FORMULA found
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	13 in RankFilter, CasLookup combined result.
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	14
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	15 So in total here we merge 2 files and calculate one new column.
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	16 '''
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	17 from pkg_resources import resource_filename # @UnresolvedImport # pylint: disable=E0611
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	18 import csv
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	19 import re
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	20 import sys
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	21 from collections import OrderedDict
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	22
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	23 __author__ = "Pieter Lukasse"
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	24 __contact__ = "pieter.lukasse@wur.nl"
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	25 __copyright__ = "Copyright, 2013, Plant Research International, WUR"
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	26 __license__ = "Apache v2"
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	27
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	28 def _process_data(in_csv, delim='\t'):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	29 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	30 Generic method to parse a tab-separated file returning a dictionary with named columns
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	31 @param in_csv: input filename to be parsed
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	32 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	33 data = list(csv.reader(open(in_csv, 'rU'), delimiter=delim))
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	34 header = data.pop(0)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	35 # Create dictionary with column name as key
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	36 output = OrderedDict()
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	37 for index in xrange(len(header)):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	38 output[header[index]] = [row[index] for row in data]
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	39 return output
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	40
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	41 ONE_TO_ONE = 'one_to_one'
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	42 N_TO_ONE = 'n_to_one'
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	43
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	44 def _merge_data(set1, link_field_set1, set2, link_field_set2, compare_function, merge_function, metadata, relation_type=ONE_TO_ONE):
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	45 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	46 Merges data from both input dictionaries based on the link fields. This method will
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	47 build up a new list containing the merged hits as the items.
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	48 @param set1: dictionary holding set1 in the form of N lists (one list per attribute name)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	49 @param set2: dictionary holding set2 in the form of N lists (one list per attribute name)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	50 '''
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	51 # TODO test for correct input files -> same link_field values should be there
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	52 # (test at least number of unique link_field values):
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	53 #
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	54 # if (len(set1[link_field_set1]) != len(set2[link_field_set2])):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	55 # raise Exception('input files should have the same nr of key values ')
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	56
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	57
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	58 merged = []
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	59 processed = {}
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	60 for link_field_set1_idx in xrange(len(set1[link_field_set1])):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	61 link_field_set1_value = set1[link_field_set1][link_field_set1_idx]
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	62 if not link_field_set1_value in processed :
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	63 # keep track of processed items to not repeat them
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	64 processed[link_field_set1_value] = link_field_set1_value
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	65
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	66 # Get the indices for current link_field_set1_value in both data-structures for proper matching
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	67 set1index = [index for index, value in enumerate(set1[link_field_set1]) if value == link_field_set1_value]
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	68 set2index = [index for index, value in enumerate(set2[link_field_set2]) if compare_function(value, link_field_set1_value)==True ]
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	69 # Validation :
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	70 if len(set2index) == 0:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	71 # means that corresponding data could not be found in set2, then throw error
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	72 raise Exception("Datasets not compatible, merge not possible. " + link_field_set1 + "=" +
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	73 link_field_set1_value + " only found in first dataset. ")
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	74
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	75 merged_hits = []
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	76 # Combine hits
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	77 for hit in xrange(len(set1index)):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	78 # Create records of hits to be merged ("keys" are the attribute names, so what the lines below do
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	79 # is create a new "dict" item with same "keys"/attributes, with each attribute filled with its
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	80 # corresponding value in the sets; i.e.
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	81 # set1[key] => returns the list/array with size = nrrows, with the values for the attribute
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	82 # represented by "key".
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	83 # set1index[hit] => points to the row nr=hit (hit is a rownr/index)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	84 # So set1[x][set1index[n]] = set1.attributeX.instanceN
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	85 #
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	86 # It just ensures the entry is made available as a plain named array for easy access.
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	87 rf_record = OrderedDict(zip(set1.keys(), [set1[key][set1index[hit]] for key in set1.keys()]))
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	88 if relation_type == ONE_TO_ONE :
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	89 cl_record = OrderedDict(zip(set2.keys(), [set2[key][set2index[hit]] for key in set2.keys()]))
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	90 else:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	91 # is N to 1:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	92 cl_record = OrderedDict(zip(set2.keys(), [set2[key][set2index[0]] for key in set2.keys()]))
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	93
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	94 merged_hit = merge_function(rf_record, cl_record, metadata)
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	95 merged_hits.append(merged_hit)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	96
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	97 merged.append(merged_hits)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	98
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	99 return merged, len(set1index)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	100
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	101
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	102 def _compare_records(key1, key2):
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	103 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	104 in this case the compare method is really simple as both keys are expected to contain
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	105 same value when records are the same
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	106 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	107 if key1 == key2:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	108 return True
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	109 else:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	110 return False
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	111
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	112
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	113
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	114 def _merge_records(rank_caslookup_combi, msclust_quant_record, metadata):
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	115 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	116 Combines single records from both the RankFilter+CasLookup combi file and from MsClust file
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	117
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	118 @param rank_caslookup_combi: rankfilter and caslookup combined record (see combine_output.py)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	119 @param msclust_quant_record: msclust quantification + spectrum record
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	120 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	121 record = []
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	122 for column in rank_caslookup_combi:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	123 record.append(rank_caslookup_combi[column])
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	124
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	125 for column in msclust_quant_record:
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	126 record.append(msclust_quant_record[column])
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	127
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	128 for column in metadata:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	129 record.append(metadata[column])
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	130
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	131 # add MOLECULAR MASS (MM)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	132 molecular_mass = get_molecular_mass(rank_caslookup_combi['FORMULA'])
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	133 # limit to two decimals:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	134 record.append("{0:.2f}".format(molecular_mass))
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	135
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	136 # add MOLECULAR WEIGHT (MW) - TODO - calculate this
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	137 record.append('0.0')
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	138
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	139 # level of identification and Location of reference standard
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	140 record.append('0')
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	141 record.append('')
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	142
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	143 return record
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	144
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	145
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	146 def get_molecular_mass(formula):
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	147 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	148 Calculates the molecular mass (MM).
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	149 E.g. MM of H2O = (relative)atomic mass of H x2 + (relative)atomic mass of O
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	150 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	151
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	152 # Each element is represented by a capital letter, followed optionally by
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	153 # lower case, with one or more digits as for how many elements:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	154 element_pattern = re.compile("([A-Z][a-z]?)(\d*)")
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	155
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	156 total_mass = 0
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	157 for (element_name, count) in element_pattern.findall(formula):
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	158 if count == "":
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	159 count = 1
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	160 else:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	161 count = int(count)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	162 element_mass = float(elements_and_masses_map[element_name]) # "found: Python's built-in float type has double precision " (? check if really correct ?)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	163 total_mass += element_mass * count
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	164
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	165 return total_mass
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	166
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	167
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	168
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	169 def _save_data(data, headers, out_csv):
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	170 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	171 Writes tab-separated data to file
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	172 @param data: dictionary containing merged dataset
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	173 @param out_csv: output csv file
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	174 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	175
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	176 # Open output file for writing
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	177 outfile_single_handle = open(out_csv, 'wb')
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	178 output_single_handle = csv.writer(outfile_single_handle, delimiter="\t")
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	179
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	180 # Write headers
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	181 output_single_handle.writerow(headers)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	182
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	183 # Write
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	184 for item_idx in xrange(len(data)):
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	185 for hit in data[item_idx]:
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	186 output_single_handle.writerow(hit)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	187
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	188
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	189 def _get_map_for_elements_and_masses(elements_and_masses):
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	190 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	191 This method will read out the column 'Chemical symbol' and make a map
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	192 of this, storing the column 'Relative atomic mass' as its value
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	193 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	194 resultMap = {}
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	195 index = 0
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	196 for entry in elements_and_masses['Chemical symbol']:
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	197 resultMap[entry] = elements_and_masses['Relative atomic mass'][index]
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	198 index += 1
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	199
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	200 return resultMap
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	201
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	202
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	203 def init_elements_and_masses_map():
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	204 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	205 Initializes the lookup map containing the elements and their respective masses
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	206 '''
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	207 elements_and_masses = _process_data(resource_filename(__name__, "static_resources/elements_and_masses.tab"))
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	208 global elements_and_masses_map
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	209 elements_and_masses_map = _get_map_for_elements_and_masses(elements_and_masses)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	210
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	211
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	212 def main():
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	213 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	214 Combine Output main function
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	215
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	216 RankFilter, CasLookup are already combined by combine_output.py so here we will use
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	217 this result. Furthermore here the MsClust spectra file (.MSP) and one of the MsClust
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	218 quantification files are to be combined with combine_output.py result as well.
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	219 '''
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	220 rankfilter_and_caslookup_combined_file = sys.argv[1]
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	221 msclust_quantification_and_spectra_file = sys.argv[2]
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	222 output_csv = sys.argv[3]
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	223 # metadata
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	224 metadata = OrderedDict()
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	225 metadata['organism'] = sys.argv[4]
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	226 metadata['tissue'] = sys.argv[5]
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	227 metadata['experiment_name'] = sys.argv[6]
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	228 metadata['user_name'] = sys.argv[7]
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	229 metadata['column_type'] = sys.argv[8]
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	230
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	231 # Read RankFilter and CasLookup output files
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	232 rankfilter_and_caslookup_combined = _process_data(rankfilter_and_caslookup_combined_file)
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	233 msclust_quantification_and_spectra = _process_data(msclust_quantification_and_spectra_file, ',')
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	234
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	235 # Read elements and masses to use for the MW/MM calculation :
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	236 init_elements_and_masses_map()
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	237
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	238 merged, nhits = _merge_data(rankfilter_and_caslookup_combined, 'Centrotype',
21 19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	239 msclust_quantification_and_spectra, 'centrotype',
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	240 _compare_records, _merge_records, metadata,
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	241 N_TO_ONE)
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	242 headers = rankfilter_and_caslookup_combined.keys() + msclust_quantification_and_spectra.keys() + metadata.keys() + ['MM','MW', 'Level of identification', 'Location of reference standard']
19d8fd10248e * Added interface to METEXP data store, including tool to fire queries in batch mode pieter.lukasse@wur.nl parents: 0 diff changeset	243 _save_data(merged, headers, output_csv)
0 9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	244
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	245
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	246 if __name__ == '__main__':
9d5f4f5f764b Initial commit to toolshed pieter.lukasse@wur.nl parents: diff changeset	247 main()

Mercurial > repos > pieterlukasse > prims_metabolomics

annotate export_to_metexp_tabular.py @ 57:963684611ccb