diff test-data/SequenceCoverageCalculator.idXML @ 7:6f22beeb9f32 draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit f608f41d45664d04d3124c6ebc791bf8a566b3c5
author galaxyp
date Wed, 15 May 2019 07:59:09 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/SequenceCoverageCalculator.idXML	Wed May 15 07:59:09 2019 -0400
@@ -0,0 +1,161 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="https://www.openms.de/xml-stylesheet/IdXML.xsl" ?>
+<IdXML version="1.5" xsi:noNamespaceSchemaLocation="https://www.openms.de/xml-schema/IdXML_1_5.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
+	<SearchParameters id="SP_0" db="/home/eugen/Development/OpenMS/src/tests/topp/OpenPepXL_input.fasta" db_version="" taxonomy="" mass_type="monoisotopic" charges="3,4,5,6,7" enzyme="trypsin" missed_cleavages="2" precursor_peak_tolerance="10" precursor_peak_tolerance_ppm="true" peak_mass_tolerance="0.2" peak_mass_tolerance_ppm="false" >
+				<UserParam type="string" name="input_consensusXML" value="/home/eugen/Development/OpenMS/src/tests/topp/OpenPepXL_input.consensusXML"/>
+				<UserParam type="string" name="input_mzML" value="/home/eugen/Development/OpenMS/src/tests/topp/OpenPepXL_input.mzML"/>
+				<UserParam type="string" name="input_decoys" value=""/>
+				<UserParam type="int" name="decoy_prefix" value="0"/>
+				<UserParam type="string" name="decoy_string" value="decoy"/>
+				<UserParam type="string" name="out_xquest_specxml" value="OpenPepXL_output.spec.xml.tmp"/>
+				<UserParam type="int" name="precursor:min_charge" value="3"/>
+				<UserParam type="int" name="precursor:max_charge" value="7"/>
+				<UserParam type="float" name="fragment:mass_tolerance_xlinks" value="0.3"/>
+				<UserParam type="int" name="peptide:min_size" value="5"/>
+				<UserParam type="stringList" name="cross_link:residue1" value="[K]"/>
+				<UserParam type="stringList" name="cross_link:residue2" value="[K]"/>
+				<UserParam type="float" name="cross_link:mass" value="138.0680796"/>
+				<UserParam type="float" name="cross_link:mass_isoshift" value="12.075321"/>
+				<UserParam type="floatList" name="cross_link:mass_monolink" value="[156.07864431, 155.094628715]"/>
+				<UserParam type="string" name="cross_link:name" value="DSS"/>
+				<UserParam type="int" name="modifications:variable_max_per_peptide" value="2"/>
+				<UserParam type="int" name="MS:1001029" value="329"/>
+	</SearchParameters>
+	<IdentificationRun date="2018-03-06T13:21:04" search_engine="OpenXQuest" search_engine_version="2.3.0" search_parameters_ref="SP_0" >
+		<ProteinIdentification score_type="" higher_score_better="true" significance_threshold="0" >
+			<ProteinHit id="PH_0" accession="Protein3" score="0" sequence="" >
+				<UserParam type="string" name="target_decoy" value="target"/>
+			</ProteinHit>
+			<ProteinHit id="PH_1" accession="Protein2" score="0" sequence="" >
+				<UserParam type="string" name="target_decoy" value="target"/>
+			</ProteinHit>
+			<ProteinHit id="PH_2" accession="Protein1" score="0" sequence="" >
+				<UserParam type="string" name="target_decoy" value="target"/>
+			</ProteinHit>
+			<UserParam type="string" name="SpectrumIdentificationProtocol" value="MS:1002494"/>
+		</ProteinIdentification>
+		<PeptideIdentification score_type="OpenXQuest:combined score" higher_score_better="true" significance_threshold="0" MZ="728.411010742188" RT="2120.05249023438" spectrum_reference="spectrum=99,spectrum=48" >
+			<PeptideHit score="0.936605209529642" sequence="LAAPQLVQMFIGDGAK(Xlink:DSS)LVR" charge="3" aa_before="K" aa_after="D" start="249" end="267" protein_refs="PH_1" >
+				<UserParam type="string" name="fragment_annotation" value="1004.99096679688,0.334201395511627,2,&quot;[alpha|xi$b18]&quot;"/>
+				<UserParam type="string" name="spectrum_reference" value="spectrum=99"/>
+				<UserParam type="string" name="target_decoy" value="target"/>
+				<UserParam type="int" name="spectrum_index" value="81"/>
+				<UserParam type="float" name="xl_mass" value="156.07864431"/>
+				<UserParam type="string" name="xl_chain" value="MS:1002509"/>
+				<UserParam type="int" name="xl_pos" value="15"/>
+				<UserParam type="string" name="xl_type" value="mono-link"/>
+				<UserParam type="int" name="xl_rank" value="2"/>
+				<UserParam type="string" name="xl_term_spec" value="ANYWHERE"/>
+				<UserParam type="float" name="spec_heavy_RT" value="2099.09545898438"/>
+				<UserParam type="float" name="spec_heavy_MZ" value="732.436096191406"/>
+				<UserParam type="string" name="spectrum_reference_heavy" value="spectrum=48"/>
+				<UserParam type="int" name="spectrum_index_heavy" value="39"/>
+				<UserParam type="float" name="OMS:precursor_mz_error_ppm" value="-3.29631082786707"/>
+				<UserParam type="float" name="OpenXQuest:xcorr xlink" value="0.000333623265276995"/>
+				<UserParam type="float" name="OpenXQuest:xcorr common" value="-0.0259976562688046"/>
+				<UserParam type="float" name="OpenXQuest:match-odds" value="0.00212489435959964"/>
+				<UserParam type="float" name="OpenXQuest:intsum" value="0.334201395511627"/>
+				<UserParam type="float" name="OpenXQuest:wTIC" value="0.0688459236181392"/>
+				<UserParam type="float" name="OpenXQuest:TIC" value="0.0688459236181392"/>
+				<UserParam type="float" name="OpenXQuest:prescore" value="0.00694444449618459"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy" value="0.0564614974779924"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_alpha" value="0.0564614974779924"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_beta" value="0"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_full_spec" value="0.0231329371940407"/>
+				<UserParam type="float" name="HyperCommon" value="0"/>
+				<UserParam type="float" name="HyperXlink" value="0.288332907246581"/>
+				<UserParam type="float" name="HyperAlpha" value="2.58943363761124"/>
+				<UserParam type="float" name="HyperBeta" value="0"/>
+				<UserParam type="float" name="HyperBoth" value="2.58943363761124"/>
+				<UserParam type="int" name="matched_xlink_alpha" value="1"/>
+				<UserParam type="int" name="matched_xlink_beta" value="0"/>
+				<UserParam type="int" name="matched_common_alpha" value="0"/>
+				<UserParam type="int" name="matched_common_beta" value="0"/>
+				<UserParam type="string" name="selected" value="false"/>
+				<UserParam type="string" name="protein_references" value="unique"/>
+			</PeptideHit>
+		</PeptideIdentification>
+		<PeptideIdentification score_type="OpenXQuest:combined score" higher_score_better="true" significance_threshold="0" MZ="467.945617675781" RT="2129.23608398438" spectrum_reference="spectrum=123,spectrum=77" >
+			<PeptideHit score="28.2731402412177" sequence="GGVHVK(Xlink:DSS)LAHLSK" charge="3" aa_before="R" aa_after="H" start="292" end="303" protein_refs="PH_0" >
+				<UserParam type="string" name="fragment_annotation" value="396.987884521484,0.384458035230637,3,&quot;[alpha|xi$y9]&quot;|449.323913574219,0.387931138277054,3,&quot;[alpha|xi$y11]&quot;|450.284820556641,0.393777251243591,1,&quot;[alpha|ci$b5]&quot;|484.207611083984,0.215591758489609,1,&quot;[alpha|ci$y4]&quot;|555.274353027344,0.297201305627823,1,&quot;[alpha|ci$y5]&quot;|595.053527832031,1,2,&quot;[alpha|xi$y9]&quot;|668.345275878906,0.243629142642021,1,&quot;[alpha|ci$y6]&quot;"/>
+				<UserParam type="string" name="spectrum_reference" value="spectrum=123"/>
+				<UserParam type="string" name="target_decoy" value="target"/>
+				<UserParam type="int" name="spectrum_index" value="101"/>
+				<UserParam type="float" name="xl_mass" value="156.07864431"/>
+				<UserParam type="string" name="xl_chain" value="MS:1002509"/>
+				<UserParam type="int" name="xl_pos" value="5"/>
+				<UserParam type="string" name="xl_type" value="mono-link"/>
+				<UserParam type="int" name="xl_rank" value="1"/>
+				<UserParam type="string" name="xl_term_spec" value="ANYWHERE"/>
+				<UserParam type="float" name="spec_heavy_RT" value="2110.98901367188"/>
+				<UserParam type="float" name="spec_heavy_MZ" value="471.971282958984"/>
+				<UserParam type="string" name="spectrum_reference_heavy" value="spectrum=77"/>
+				<UserParam type="int" name="spectrum_index_heavy" value="63"/>
+				<UserParam type="float" name="OMS:precursor_mz_error_ppm" value="0.735970556846563"/>
+				<UserParam type="float" name="OpenXQuest:xcorr xlink" value="0.237457299396362"/>
+				<UserParam type="float" name="OpenXQuest:xcorr common" value="0.529048564861274"/>
+				<UserParam type="float" name="OpenXQuest:match-odds" value="1.3649637673649"/>
+				<UserParam type="float" name="OpenXQuest:intsum" value="2.92258863151073"/>
+				<UserParam type="float" name="OpenXQuest:wTIC" value="0.660300024858228"/>
+				<UserParam type="float" name="OpenXQuest:TIC" value="0.660300024858228"/>
+				<UserParam type="float" name="OpenXQuest:prescore" value="0.0795454531908035"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy" value="3.16483711801473"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_alpha" value="3.16483711801473"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_beta" value="0"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_full_spec" value="2.33666522248801"/>
+				<UserParam type="float" name="HyperCommon" value="5.59770114368979"/>
+				<UserParam type="float" name="HyperXlink" value="4.32762764114041"/>
+				<UserParam type="float" name="HyperAlpha" value="11.9960758128656"/>
+				<UserParam type="float" name="HyperBeta" value="0"/>
+				<UserParam type="float" name="HyperBoth" value="11.9960758128656"/>
+				<UserParam type="int" name="matched_xlink_alpha" value="3"/>
+				<UserParam type="int" name="matched_xlink_beta" value="0"/>
+				<UserParam type="int" name="matched_common_alpha" value="4"/>
+				<UserParam type="int" name="matched_common_beta" value="0"/>
+				<UserParam type="string" name="selected" value="false"/>
+				<UserParam type="string" name="protein_references" value="unique"/>
+			</PeptideHit>
+		</PeptideIdentification>
+		<PeptideIdentification score_type="OpenXQuest:combined score" higher_score_better="true" significance_threshold="0" MZ="656.050903320313" RT="2228.50292963107" spectrum_reference="spectrum=238,spectrum=219" >
+			<PeptideHit score="30.0056519661123" sequence="EVIELPLK(Xlink:DSS)NPELFLR" charge="3" aa_before="R" aa_after="V" start="145" end="159" protein_refs="PH_2" >
+				<UserParam type="string" name="fragment_annotation" value="387.815673828125,0.215708956122398,2,&quot;[alpha|ci$y6]&quot;|435.218322753906,0.0836383178830147,1,&quot;[alpha|ci$y3]&quot;|444.946411132812,0.119465403258801,2,&quot;[alpha|ci$y7]&quot;|471.207763671875,0.061412189155817,1,&quot;[alpha|ci$b4]&quot;|584.244018554688,0.203754380345345,1,&quot;[alpha|ci$b5]&quot;|692.068786621094,1,2,&quot;[alpha|xi$y10]&quot;|748.578674316406,0.292433172464371,2,&quot;[alpha|xi$y11]&quot;|774.424987792969,0.361789405345917,1,&quot;[alpha|ci$y6]&quot;|812.867004394531,0.152033895254135,2,&quot;[alpha|xi$y12]&quot;|839.981567382812,0.125570505857468,2,&quot;[alpha|xi$b13]&quot;|888.39013671875,0.356793075799942,1,&quot;[alpha|ci$y7]&quot;|896.316162109375,0.0581442341208458,2,&quot;[alpha|xi$b14]&quot;"/>
+				<UserParam type="string" name="spectrum_reference" value="spectrum=238"/>
+				<UserParam type="string" name="target_decoy" value="target"/>
+				<UserParam type="int" name="spectrum_index" value="195"/>
+				<UserParam type="float" name="xl_mass" value="156.07864431"/>
+				<UserParam type="string" name="xl_chain" value="MS:1002509"/>
+				<UserParam type="int" name="xl_pos" value="7"/>
+				<UserParam type="string" name="xl_type" value="mono-link"/>
+				<UserParam type="int" name="xl_rank" value="1"/>
+				<UserParam type="string" name="xl_term_spec" value="ANYWHERE"/>
+				<UserParam type="float" name="spec_heavy_RT" value="2221.23388666232"/>
+				<UserParam type="float" name="spec_heavy_MZ" value="660.072448730469"/>
+				<UserParam type="string" name="spectrum_reference_heavy" value="spectrum=219"/>
+				<UserParam type="int" name="spectrum_index_heavy" value="180"/>
+				<UserParam type="float" name="OMS:precursor_mz_error_ppm" value="6.2016465793789"/>
+				<UserParam type="float" name="OpenXQuest:xcorr xlink" value="0.389891893192958"/>
+				<UserParam type="float" name="OpenXQuest:xcorr common" value="0.462351176037813"/>
+				<UserParam type="float" name="OpenXQuest:match-odds" value="2.59304858228082"/>
+				<UserParam type="float" name="OpenXQuest:intsum" value="3.03074353560805"/>
+				<UserParam type="float" name="OpenXQuest:wTIC" value="0.672367841921044"/>
+				<UserParam type="float" name="OpenXQuest:TIC" value="0.672367841921044"/>
+				<UserParam type="float" name="OpenXQuest:prescore" value="0.107142858207226"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy" value="5.62904796479063"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_alpha" value="5.62904796479063"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_beta" value="0"/>
+				<UserParam type="float" name="OpenXQuest:log_occupancy_full_spec" value="5.33167976719043"/>
+				<UserParam type="float" name="HyperCommon" value="8.15707933298946"/>
+				<UserParam type="float" name="HyperXlink" value="4.59543196178458"/>
+				<UserParam type="float" name="HyperAlpha" value="17.3945020752073"/>
+				<UserParam type="float" name="HyperBeta" value="0"/>
+				<UserParam type="float" name="HyperBoth" value="17.3945020752073"/>
+				<UserParam type="int" name="matched_xlink_alpha" value="5"/>
+				<UserParam type="int" name="matched_xlink_beta" value="0"/>
+				<UserParam type="int" name="matched_common_alpha" value="7"/>
+				<UserParam type="int" name="matched_common_beta" value="0"/>
+				<UserParam type="string" name="selected" value="false"/>
+				<UserParam type="string" name="protein_references" value="unique"/>
+			</PeptideHit>
+		</PeptideIdentification>
+	</IdentificationRun>
+</IdXML>