Mercurial > repos > galaxyp > maxquant
changeset 21:8934bc76bb52 draft
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/maxquant commit 419e4f6608f60f0d73987b890d6b7f8854e874fb
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--- a/macros.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/macros.xml Mon Jun 19 17:02:17 2023 +0000 @@ -1,9 +1,10 @@ <?xml version="1.0" ?> <macros> - <token name="@VERSION@">1.6.17.0</token> - <token name="@VERSION_SUFFIX@">7</token> - <token name="@VERSION_SUFFIX_MQPAR@">2</token> - <token name="@VERSION_PTXQC@">1.0.10</token> + <token name="@PROFILE@">21.05</token> + <token name="@VERSION@">2.0.3.0</token> + <token name="@VERSION_SUFFIX@">0</token> + <token name="@VERSION_SUFFIX_MQPAR@">0</token> + <token name="@VERSION_PTXQC@">1.0.16</token> <token name="@SUBSTITUTION_RX@">[^\w\-\s\.]</token> <token name="@TMT2PLEX@"> - [TMT2plex-Lys126,TMT2plex-Nter126,0,0,0,0,True] @@ -90,8 +91,8 @@ <xml name="requirements"> <requirements> <requirement type="package" version="@VERSION@">maxquant</requirement> - <requirement type="package" version="3.7">python</requirement> - <requirement type="package" version="5.1.2">pyyaml</requirement> + <requirement type="package" version="5.4.1">pyyaml</requirement> + <requirement type="package" version="3.1.418">dotnet</requirement> <requirement type="package" version="@VERSION_PTXQC@">r-ptxqc</requirement> <requirement type="package" version="1.32">tar</requirement> </requirements> @@ -116,25 +117,25 @@ AddPageNumbers: 'on' File: Parameters: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.parameters} #end if Summary: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.summary} #end if IDRate: Thresh_bad_num: 20.0 Thresh_great_num: 35.0 ProteinGroups: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.proteingroups} #end if RatioPlot: LabelIncThresh_num: 4.0 IntensityThreshLog2_num: 25.0 Evidence: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.evidence} #end if ProteinCountThresh_num: 3500.0 @@ -161,11 +162,11 @@ firstSearch_outOfCalWarnSD_num: 2.0 MQpar_mainSearchTol_num: 4.5 MsMs: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.msms} #end if MsMsScans: - #if $qc.do_it: + #if $qc.do_it == "true": enabled: ${qc.msmsscans} #end if IonInjectionThresh_num: 10.0 @@ -222,7 +223,10 @@ </xml> <xml name="ptxqc-opts"> <conditional name="qc"> - <param name="do_it" label="Generate PTXQC (proteomics quality control pipeline) report? (experimental setting)" type="boolean" checked="false"/> + <param name="do_it" label="Generate PTXQC (proteomics quality control pipeline) report? (experimental setting)" type="select"> + <option value="true">True</option> + <option value="false" selected="true">False</option> + </param> <when value="true"> <param name="parameters" type="boolean" checked="true" label="use parameters.txt?" truevalue="yes" falsevalue="no"/> <param name="summary" type="boolean" checked="true" label="use summary.txt?" truevalue="yes" falsevalue="no"/> @@ -234,6 +238,18 @@ <when value="false"/> </conditional> </xml> + + <xml name="output" tokens="name,label" token_format="tabular"> + <data format="@FORMAT@" label="${on_string}: @LABEL@" name="@NAME@"> + <filter>'@NAME@' in output_opts['output']</filter> + </data> + </xml> + <xml name="output_from_wdir" tokens="name,label" token_ext="txt" token_format="tabular"> + <data format="@FORMAT@" from_work_dir="combined/txt/@NAME@.@EXT@" label="${on_string}: @LABEL@" name="@NAME@"> + <filter>'@NAME@' in output_opts['output']</filter> + </data> + </xml> + <xml name="outputs"> <outputs> <expand macro="output_from_wdir" name="proteinGroups" label="MaxQuant Protein Groups"/> @@ -242,7 +258,7 @@ <expand macro="output_from_wdir" name="evidence" label="MaxQuant Evidence"/> <expand macro="output_from_wdir" name="parameters" label="MaxQuant Tabular Parameters"/> <expand macro="output_from_wdir" name="msms" label="MaxQuant MSMS"/> - <expand macro="output_from_wdir" name="mzTab" label="mzTab" ext="mzTab"/> + <expand macro="output_from_wdir" name="mzTab" label="mzTab" format="mztab" ext="mzTab"/> <expand macro="output_from_wdir" name="allPeptides" label="all peptides"/> <expand macro="output_from_wdir" name="libraryMatch" label="library match"/> <expand macro="output_from_wdir" name="matchedFeatures" label="matched features"/> @@ -256,7 +272,7 @@ <expand macro="output" name="log" format="txt" label="log"/> <expand macro="output" name="config" format="txt" label="yaml config file"/> <data format="pdf" label="PTXQC report for ${on_string}" name="ptxqc_report"> - <filter>qc['do_it'] == True</filter> + <filter>qc['do_it'] == "true"</filter> </data> </outputs> </xml> @@ -853,6 +869,67 @@ <expand macro="mod_option" value="TMTpro18plex-Lys134C"/> <expand macro="mod_option" value="TMTpro18plex-Lys135N"/> </xml> + + <xml name="reporter_ion_macro"> + <conditional name="iso_labels"> + <param name="labeling" type="select" label="isobaric labeling" + help="Select one of the standard labelings (correction factors are zero) or create a custom labeling."> + <option value="custom">custom</option> + <option value="tmt2plex">TMT2plex</option> + <option value="tmt6plex">TMT6plex</option> + <option value="tmt8plex">TMT8plex</option> + <option value="tmt10plex">TMT10plex</option> + <option value="tmt11plex">TMT11plex</option> + <option value="tmtpro16plex">TMTpro16plex</option> + <option value="tmtpro18plex">TMTpro18plex</option> + <option value="itraq4plex">iTRAQ4plex</option> + <option value="itraq8plex">iTRAQ8plex</option> + <option value="iodotmt6plex">iodoTMT6plex</option> + </param> + <when value="tmt2plex"/> + <when value="tmt6plex"/> + <when value="tmt8plex"/> + <when value="tmt10plex"/> + <when value="tmt11plex"/> + <when value="tmtpro16plex"/> + <when value="tmtpro18plex"/> + <when value="itraq4plex"/> + <when value="itraq8plex"/> + <when value="iodotmt6plex"/> + <when value="custom"> + <repeat name="iso_label" title="Isobaric Label" min="1" default="1"> + <param name="internallabel" type="select" label="internal label" help="contains Lys"> + <expand macro="iso_labels"/> + </param> + <param name="terminallabel" type="select" label="terminal label" help="contains Nter"> + <option value="">None</option> + <expand macro="iso_labels"/> + </param> + <param name="cm2" type="float" label="correction factor -2%" value="0.0"/> + <param name="cm1" type="float" label="correction factor -1%" value="0.0"/> + <param name="cp1" type="float" label="correction factor +1%" value="0.0"/> + <param name="cp2" type="float" label="correction factor +2%" value="0.0"/> + <param type="boolean" name="tmtlike" checked="false" + label="TMT-like" + truevalue="True" falsevalue="False"/> + </repeat> + </when> + </conditional> + <conditional name="filter_by_pif"> + <param name="filter_pif" type="select" label="Filter by PIF" + help="If checked, quantified PSMs will be filtered by their precursor intensity fraction to avoid using peptides that clearly suffer from co-fragmentation with other peptide species."> + <option value="True">True</option> + <option value="False" selected="true">False</option> + </param> + <when value="True"> + <param name="reporter_pif" type="float" label="Minimum reporter PIF" value="0.75" min="0" + max="1" + help="MS/MS spectra with a lower value for the PIF will be discarded for isobaric label quantification."/> + </when> + <when value="False"/> + </conditional> + </xml> + <xml name="citations"> <citations> <citation type="bibtex">
--- a/maxquant.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/maxquant.xml Mon Jun 19 17:02:17 2023 +0000 @@ -1,15 +1,5 @@ -<tool id="maxquant" name="MaxQuant" version="@VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05"> +<tool id="maxquant" name="MaxQuant" version="@VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@"> <macros> - <xml name="output" token_format="tabular" token_label="default description" token_name="default"> - <data format="@FORMAT@" label="@LABEL@ for ${on_string}" name="@NAME@"> - <filter>'@NAME@' in output_opts['output']</filter> - </data> - </xml> - <xml name="output_from_wdir" token_ext="txt" token_format="tabular" token_label="default description" token_name="default"> - <data format="@FORMAT@" from_work_dir="combined/txt/@NAME@.@EXT@" label="@LABEL@ for ${on_string}" name="@NAME@"> - <filter>'@NAME@' in output_opts['output']</filter> - </data> - </xml> <import>macros.xml</import> </macros> <expand macro="requirements"/> @@ -20,12 +10,6 @@ #import re maxquant -c mqpar.xml 2>/dev/null ## MQ writes success of creation to stderr - ## Workaround for wrong MQ version in MaxQuantCmd.exe created mqpar.xml (1.6.5.0 instead of 1.6.17.0) - ## Should be removed as soon as MQ is updated with a fixed version - && - sed -i -E 's:(maxQuantVersion>)1.6.5.0(<):\1'1.6.17.0'\2:' mqpar.xml - ## ============================================================================================== - #if 'config' in $output_opts.output: && cp '$mq_conf' '$config' @@ -70,7 +54,7 @@ tar -zcf '$output_all' ./combined/txt #end if - #if $qc.do_it: + #if $qc.do_it == 'true': && Rscript '$qr' '$qr_yaml' #if 'log' in $output_opts.output: @@ -513,118 +497,10 @@ </param> </when> <when value="reporter_ion_ms2"> - <conditional name="iso_labels"> - <param name="labeling" type="select" label="isobaric labeling" - help="Select one of the standard labelings (correction factors are zero) or create a custom labeling."> - <option value="custom">custom</option> - <option value="tmt2plex">TMT2plex</option> - <option value="tmt6plex">TMT6plex</option> - <option value="tmt8plex">TMT8plex</option> - <option value="tmt10plex">TMT10plex</option> - <option value="tmt11plex">TMT11plex</option> - <option value="tmtpro16plex">TMTpro16plex</option> - <option value="tmtpro18plex">TMTpro18plex</option> - <option value="itraq4plex">iTRAQ4plex</option> - <option value="itraq8plex">iTRAQ8plex</option> - <option value="iodotmt6plex">iodoTMT6plex</option> - </param> - <when value="tmt2plex"/> - <when value="tmt6plex"/> - <when value="tmt8plex"/> - <when value="tmt10plex"/> - <when value="tmt11plex"/> - <when value="tmtpro16plex"/> - <when value="tmtpro18plex"/> - <when value="itraq4plex"/> - <when value="itraq8plex"/> - <when value="iodotmt6plex"/> - <when value="custom"> - <repeat name="iso_label" title="Isobaric Label" min="1" default="1"> - <param name="internallabel" type="select" label="internal label" help="contains Lys"> - <expand macro="iso_labels"/> - </param> - <param name="terminallabel" type="select" label="terminal label" help="contains Nter"> - <option value="">None</option> - <expand macro="iso_labels"/> - </param> - <param name="cm2" type="float" label="correction factor -2%" value="0.0"/> - <param name="cm1" type="float" label="correction factor -1%" value="0.0"/> - <param name="cp1" type="float" label="correction factor +1%" value="0.0"/> - <param name="cp2" type="float" label="correction factor +2%" value="0.0"/> - <param type="boolean" name="tmtlike" checked="false" - label="TMT-like" - truevalue="True" falsevalue="False"/> - </repeat> - </when> - </conditional> - <conditional name="filter_by_pif"> - <param name="filter_pif" type="boolean" checked="false" label="Filter by PIF" - truevalue="True" falsevalue="False" - help="If checked, quantified PSMs will be filtered by their precursor intensity fraction to avoid using peptides that clearly suffer from co-fragmentation with other peptide species."/> - <when value="True"> - <param name="reporter_pif" type="float" label="Minimum reporter PIF" value="0.75" min="0" - max="1" - help="MS/MS spectra with a lower value for the PIF will be discarded for isobaric label quantification."/> - </when> - <when value="False"/> - </conditional> + <expand macro="reporter_ion_macro"/> </when> <when value="reporter_ion_ms3"> - <conditional name="iso_labels"> - <param name="labeling" type="select" label="isobaric labeling" - help="Select one of the standard labelings (correction factors are zero) or create a custom labeling."> - <option value="custom">custom</option> - <option value="tmt2plex">TMT2plex</option> - <option value="tmt6plex">TMT6plex</option> - <option value="tmt8plex">TMT8plex</option> - <option value="tmt10plex">TMT10plex</option> - <option value="tmt11plex">TMT11plex</option> - <option value="tmtpro16plex">TMTpro16plex</option> - <option value="tmtpro18plex">TMTpro18plex</option> - <option value="itraq4plex">iTRAQ4plex</option> - <option value="itraq8plex">iTRAQ8plex</option> - <option value="iodotmt6plex">iodoTMT6plex</option> - </param> - <when value="tmt2plex"/> - <when value="tmt6plex"/> - <when value="tmt8plex"/> - <when value="tmt10plex"/> - <when value="tmt11plex"/> - <when value="tmtpro16plex"/> - <when value="tmtpro18plex"/> - <when value="itraq4plex"/> - <when value="itraq8plex"/> - <when value="iodotmt6plex"/> - <when value="custom"> - <repeat name="iso_label" title="Isobaric Label" min="1" default="1"> - <param name="internallabel" type="select" label="internal label" help="contains Lys"> - <expand macro="iso_labels"/> - </param> - <param name="terminallabel" type="select" label="terminal label" help="contains Nter"> - <option value="">None</option> - <expand macro="iso_labels"/> - </param> - <param name="cm2" type="float" label="correction factor -2%" value="0.0"/> - <param name="cm1" type="float" label="correction factor -1%" value="0.0"/> - <param name="cp1" type="float" label="correction factor +1%" value="0.0"/> - <param name="cp2" type="float" label="correction factor +2%" value="0.0"/> - <param type="boolean" name="tmtlike" checked="false" - label="TMT-like" - truevalue="True" falsevalue="False"/> - </repeat> - </when> - </conditional> - <conditional name="filter_by_pif"> - <param name="filter_pif" type="boolean" checked="false" label="Filter by PIF" - truevalue="True" falsevalue="False" - help="If checked, quantified PSMs will be filtered by their precursor intensity fraction to avoid using peptides that clearly suffer from co-fragmentation with other peptide species."/> - <when value="True"> - <param name="reporter_pif" type="float" label="Minimum reporter PIF" value="0.75" min="0" - max="1" - help="MS/MS spectra with a lower value for the PIF will be discarded for isobaric label quantification."/> - </when> - <when value="False"/> - </conditional> + <expand macro="reporter_ion_macro"/> </when> </conditional> </repeat> @@ -664,8 +540,7 @@ <tests> <!-- functional test with small mzXML file, no quantitation methods --> - <!-- Disable this test when initally testing as it takes avery long tome to run --> - <test expect_num_outputs="15"> + <test expect_num_outputs="14"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> <param name="identifier_parse_rule" value=">([^\s]*)" /> @@ -677,23 +552,62 @@ <param name="variableModifications" value="Oxidation (M)" /> <param name="enzymes" value="Trypsin/P" /> </repeat> - <param name="output" value="evidence,msms,allPeptides,msmsScans,mzTab,mzRange,parameters,peptides,peptideSection,proteinGroups,summary,modificationSpecificPeptides,output_all,config,mqpar" /> + <param name="output" value="evidence,msms,allPeptides,msmsScans,mzTab,mzRange,parameters,peptides,proteinGroups,summary,modificationSpecificPeptides,output_all,config,mqpar" /> <output name="mqpar" file="01/mqpar.xml" lines_diff="6"/> - <output name="evidence" file="01/combined/txt/evidence.txt" /> + <output name="evidence"> + <assert_contents> + <has_n_lines n="7"/> + <has_n_columns n="58"/> + </assert_contents> + </output> <output name="msms" file="01/combined/txt/msms.txt" /> - <output name="mzTab" file="01/combined/txt/mzTab.mzTab" lines_diff="34"/> - <output name="allPeptides" file="01/combined/txt/allPeptides.txt" lines_diff="2"/> - <output name="msmsScans" file="01/combined/txt/msmsScans.txt" lines_diff="8"/> - <output name="mzRange" file="01/combined/txt/mzRange.txt" /> + <output name="mzTab" file="01/combined/txt/mzTab.mzTab" lines_diff="34" ftype="mztab"/> + <output name="allPeptides"> + <assert_contents> + <has_n_lines n="159"/> + <has_n_columns n="35"/> + </assert_contents> + </output> + <output name="msmsScans"> + <assert_contents> + <has_n_lines n="82"/> + <has_n_columns n="46"/> + </assert_contents> + </output> + <output name="mzRange"> + <assert_contents> + <has_n_lines n="1881"/> + <has_n_columns n="12"/> + </assert_contents> + </output> <output name="parameters" file="01/combined/txt/parameters.txt" lines_diff="10"/> - <output name="peptides" file="01/combined/txt/peptides.txt" /> - <output name="peptideSection" file="01/combined/txt/peptideSection.txt" /> - <output name="proteinGroups" file="01/combined/txt/proteinGroups.txt" /> - <output name="summary" file="01/combined/txt/summary.txt" /> - <output name="modificationSpecificPeptides" file="01/combined/txt/modificationSpecificPeptides.txt" /> + <output name="peptides"> + <assert_contents> + <has_n_lines n="7"/> + <has_n_columns n="57"/> + </assert_contents> + </output> + <output name="proteinGroups"> + <assert_contents> + <has_n_lines n="7"/> + <has_n_columns n="39"/> + </assert_contents> + </output> + <output name="summary"> + <assert_contents> + <has_n_lines n="3"/> + <has_n_columns n="51"/> + </assert_contents> + </output> + <output name="modificationSpecificPeptides"> + <assert_contents> + <has_n_lines n="7"/> + <has_n_columns n="32"/> + </assert_contents> + </output> <output name="config" file="01/config.yml" lines_diff="2"/> </test> - <!-- reporter ion ms2 + multiple param groups, testing yaml conf file and mqpar.xml only --> + <!-- 2 reporter ion ms2 + multiple param groups, testing yaml conf file and mqpar.xml only --> <test expect_num_outputs="3"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> @@ -759,10 +673,9 @@ <param name="dry_run" value="True" /> <param name="output" value="config,mqpar,mzTab" /> <output name="config" file="02/config.yml" lines_diff="7" /> - <!-- high difference due to unconsistant xml formatting in MQ --> - <output name="mqpar" file="02/mqpar.xml" lines_diff="24" /> + <output name="mqpar" file="02/mqpar.xml" lines_diff="8" /> </test> - <!-- reporter ion ms3 + multiple param groups, testing yaml conf file and mqpar.xml only --> + <!-- 3 reporter ion ms3 + multiple param groups, testing yaml conf file and mqpar.xml only --> <test expect_num_outputs="3"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> @@ -832,13 +745,13 @@ <has_text_matching expression="lcmsRunType\: \'Reporter ion MS3\'" /> </assert_contents> </output> - <output name="mqpar" file="06/mqpar.xml" lines_diff="6"> + <output name="mqpar" file="06/mqpar.xml" lines_diff="8"> <assert_contents> <has_text_matching expression=".lcmsRunType.Reporter ion MS3.\/lcmsRunType." /> </assert_contents> </output> </test> - <!-- lfq, testing yaml conf file and mqpar.xml only --> + <!-- 4 lfq, testing yaml conf file and mqpar.xml only --> <test expect_num_outputs="2"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> @@ -858,9 +771,9 @@ <param name="dry_run" value="True" /> <param name="output" value="config,mqpar" /> <output name="config" file="03/config.yml" lines_diff="2" /> - <output name="mqpar" file="03/mqpar.xml" lines_diff="10" /> + <output name="mqpar" file="03/mqpar.xml" lines_diff="6" /> </test> - <!-- Test for MBR --> + <!-- 5 Test for MBR --> <test expect_num_outputs="2"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> @@ -885,13 +798,13 @@ <has_text_matching expression="matchBetweenRuns\: True" /> </assert_contents> </output> - <output name="mqpar" file="05/mqpar.xml" lines_diff="4"> + <output name="mqpar" file="05/mqpar.xml" lines_diff="6"> <assert_contents> <has_text_matching expression=".matchBetweenRuns.True.\/matchBetweenRuns." /> </assert_contents> </output> </test> - <!-- silac + fractions with experimental design template, testing yaml conf file and mqpar.xml only --> + <!-- 6 silac + fractions with experimental design template, testing yaml conf file and mqpar.xml only --> <test expect_num_outputs="2"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="bsa.fasta" /> @@ -914,7 +827,7 @@ <output name="config" file="04/config.yml" lines_diff="2" /> <output name="mqpar" file="04/mqpar.xml" lines_diff="12" /> </test> - <!-- PTXQC Test --> + <!-- 7 PTXQC Test --> <test expect_num_outputs="3"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="tmt_data.fasta" /> @@ -931,14 +844,20 @@ </conditional> </conditional> </repeat> - <param name="do_it" value="True" /> + <param name="do_it" value="true" /> <param name="output" value="config,mqpar" /> <output name="config" file="07/config.yml" lines_diff="2" /> <!-- high difference due to unconsistant xml formatting in MQ --> - <output name="mqpar" file="07/mqpar.xml" lines_diff="4" /> - <output name="ptxqc_report" file="07/combined/txt/report_v1.0.10_combined.pdf" compare="sim_size" /> + <output name="mqpar" file="07/mqpar.xml" lines_diff="6" /> + <output name="ptxqc_report"> + <assert_contents> + <has_line line="%PDF-1.4"/> + <!-- was 50k for older versions, now 88K (for 30-pages) --> + <has_size min="40K" max="100K"/> + </assert_contents> + </output> </test> - <!-- TMTpro16plex test --> + <!-- 8 TMTpro16plex test --> <test expect_num_outputs="3"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="tmt_data_16.fasta" /> @@ -955,14 +874,14 @@ </conditional> </conditional> </repeat> - <param name="do_it" value="False" /> + <param name="do_it" value="false" /> <param name="output" value="config,mqpar,proteinGroups" /> <output name="config" file="08/config.yml" lines_diff="2" /> <!-- high difference due to unconsistant xml formatting in MQ --> <output name="mqpar" file="08/mqpar.xml" lines_diff="24" /> <output name="proteinGroups" file="08/combined/txt/proteinGroups.txt" /> </test> - <!-- TMTpro18plex test --> + <!-- 9 TMTpro18plex test --> <test expect_num_outputs="2"> <param name="ftype" value=".mzxml" /> <param name="fasta_files" value="tmt_data_18.fasta" /> @@ -979,7 +898,7 @@ </conditional> </conditional> </repeat> - <param name="do_it" value="False" /> + <param name="do_it" value="false" /> <param name="output" value="msmsScans" /> <output name="msmsScans" file="09/combined/txt/msmsScans.txt"> <assert_contents> @@ -987,7 +906,7 @@ </assert_contents> </output> </test> - <!-- Thermo RAW file test --> + <!-- 10 Thermo RAW file test --> <test expect_num_outputs="2"> <param name="ftype" value=".thermo.raw" /> <param name="fasta_files" value="bsa.fasta" />
--- a/maxquant_mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/maxquant_mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -1,15 +1,5 @@ -<tool id="maxquant_mqpar" name="MaxQuant (using mqpar.xml)" version="@VERSION@+galaxy@VERSION_SUFFIX_MQPAR@" profile="21.05"> +<tool id="maxquant_mqpar" name="MaxQuant (using mqpar.xml)" version="@VERSION@+galaxy@VERSION_SUFFIX_MQPAR@" profile="@PROFILE@"> <macros> - <xml name="output" token_format="tabular" token_label="default description" token_name="default"> - <data format="@FORMAT@" label="@LABEL@ for ${on_string}" name="@NAME@"> - <filter>'@NAME@' in output</filter> - </data> - </xml> - <xml name="output_from_wdir" token_ext="txt" token_format="tabular" token_label="default description" token_name="default"> - <data format="@FORMAT@" from_work_dir="combined/txt/@NAME@.@EXT@" label="@LABEL@ for ${on_string}" name="@NAME@"> - <filter>'@NAME@' in output</filter> - </data> - </xml> <import>macros.xml</import> </macros> <expand macro="requirements"/> @@ -50,7 +40,7 @@ tar -zcf '$output_all' ./combined/txt #end if - #if $qc.do_it: + #if $qc.do_it == 'true': && Rscript '$qr' '$qr_yaml' #if 'log' in $output: @@ -148,7 +138,7 @@ <param name="identifier_parse_rule" value=">([^\s]*)" /> <param name="description_parse_rule" value=">(.*)" /> <param name="mqpar_input" value="mqpar/mqpar.xml" /> - <param name="output" value="evidence,msms,mzTab,allPeptides,msmsScans,mzRange,parameters,peptides,peptideSection,proteinGroups,summary,modificationSpecificPeptides,mqpar,output_all" /> + <param name="output" value="evidence,msms,mzTab,allPeptides,msmsScans,mzRange,parameters,peptides,proteinGroups,summary,modificationSpecificPeptides,mqpar,output_all" /> <output name="evidence"> <assert_contents> <has_text text="AEFVEVTK" />
--- a/test-data/01/combined/txt/allPeptides.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,159 +0,0 @@ -Raw file Type Charge m/z Mass Uncalibrated m/z 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_23 MULTI 3 710.69967 2129.0772 710.69967 5 3 2 0.0771934 0.0578179145768445 1.19977 711.033930698172 0.0366 8.26 0 1 25 -1 0 0 NaN 27774 0;16823.720703125;10726.12109375;6644.5966796875;0 7737.3974609375;9086.3232421875 0 -BSA_min_23 MULTI 3 1567.4354 4699.2845 1567.4354 5 3 2 0.284515 0.0828443190730468 8.12054 1568.10387245715 0.0671 8.26 0 1 25 -1 0 0 NaN 137800 0;23479.5932617188;59085.9194335938;20990.259765625;0 0;0;53540.3203125;7305.36279296875 0 -BSA_min_23 MULTI 2 466.26818 930.5218 466.26818 6 4 2 0.521798 0.0537578274037287 1.5007 466.26850803291 0.107 10.3 0 1 31 -1 0 0 NaN 33623 0;16896.8359375;13251.4482421875;29638.681640625;21903.5859375;0 22962.34375;6676.337890625 0 -BSA_min_23 MULTI 2 835.80692 1669.5993 835.80692 7 4 2 0.599289 -0.208726671340173 1.21705 835.807035746435 0.107 10.3 0 1 31 -1 0 0 NaN 35433 0;14611.8764648438;18125.6357421875;25099.0166015625;15365.583984375;0 16483.943359375;8615.0732421875 0 -BSA_min_23 MULTI 2 889.42648 1776.8384 889.42648 6 3 2 0.8384 -0.01894535091742 2.99291 889.927320499287 0.107 8.26 0 1 25 -1 0 0 NaN 24724 0;9125.99072265625;13286.1201171875;16742.716796875;0 7208.8173828125;9533.8994140625 0 -BSA_min_23 MULTI 2 378.70717 755.39979 378.70717 4 2 2 0.399787 0.0123026053665853 2.94983 378.7066995797 0.119 6.22 0 13 31 -1 0 0 NaN 17167 0;15764.96875;12169.2568359375;0 9865.826171875;5910.52587890625 0 -BSA_min_23 MULTI 6 456.58136 2733.4445 456.58136 6 5 2 0.444506 0.147121855573914 1.38811 456.748107866223 0.139 12.6 0 7 43 -1 0 0 NaN 36615 0;9077.5439453125;13902.0874023438;19992.689453125;13010.4306640625;0;0 0;13844.125;6148.564453125 1 8 1 -BSA_min_23 MULTI 2 701.87367 1401.7328 701.87367 4 2 2 0.732781 0.0479841303626927 2.12222 701.87287295525 0.139 6.22 0 13 31 -1 0 0 NaN 19734 0;11736.2470703125;14934.2939453125;0 8433.541015625;6500.7529296875 0 -BSA_min_23 MULTI 2 903.84665 1805.6788 903.84665 14 5 3 0.678752 -0.191860390769989 0.59721 903.846381489202 0.128 12.5 0 1 37 -1 0 0 NaN 90093 0;22660.5712890625;48080.4096679688;66770.5043945312;78759.361328125;39740.7744140625;0 39216.41796875;30181.7421875;16944.533203125 1 27 0 -BSA_min_23 MULTI 3 487.53462 1459.582 487.53462 16 8 3 0.582038 -0.129370140185074 0.666208 487.53461224021 0.133 19 0 1 55 -1 0 0 NaN 85737 0;7211.73095703125;32638.8959960938;79787.74609375;74581.1875;40743.359375;31912.87890625;10748.6064453125;5496.4296875;0 40288.40234375;32200.93359375;13735.64453125 1 33 1 -BSA_min_23 MULTI 3 583.22015 1746.6386 583.22015 7 4 2 0.638627 -0.204827158799844 2.32471 583.220239813966 0.176 10.5 0 7 37 -1 0 0 NaN 42691 0;4036.83081054688;17411.11328125;19834.8046875;29221.802734375;0 17431.560546875;11790.2421875 0 -BSA_min_23 MULTI 2 730.79903 1459.5835 730.79903 10 6 2 0.583509 -0.127899819310187 0.552215 730.799136547346 0.151 14.7 0 1 43 -1 0 0 NaN 78416 0;5839.765625;27434.9599609375;42471.279296875;58278.560546875;32345.4384765625;15650.7568359375;0 39553.00390625;19513.171875 1 29 0 -BSA_min_23 MULTI 2 996.94429 1991.874 996.94429 15 13 2 0.874035 -0.0822274555589502 0.962151 997.446155697545 0.123 28.7 0 7 87 -1 0 0 NaN 45220 0;20391.6489257812;28769.4560546875;39230.09765625;19622.400390625;13010.86328125;12843.5712890625;12676.279296875;15763.220703125;13381.2666015625;18258.947265625;16122.5546875;0;0;0 20617.05859375;21871.28515625 0 -BSA_min_23 MULTI 1 553.54774 552.54046 553.54774 5 4 2 0.540462 0.246293115414574 1.53114 553.548098212165 0.187 10.6 0 13 43 -1 0 0 NaN 28865 0;7194.10693359375;13920.0515136719;27294.748046875;9278.2734375;0 20645.99609375;9278.2734375 0 -BSA_min_23 MULTI 3 590.89146 1769.6526 590.89146 28 17 4 0.652561 -0.201479283625758 1.26472 590.892555318784 0.201 34.7 0 7 99 -1 0 0 NaN 205520 0;5421.52783203125;58125.6484375;83586.7021484375;221949.034179688;197493.010742188;143705.80859375;118893.451171875;119015.140625;104300.9921875;84159.234375;77041.5859375;64959.51171875;44811.44140625;16208.4931640625;12591.7412109375;10315.2958984375;9109.259765625;0 160150.890625;38292.2890625;32139.36328125;11321.0419921875 0 -BSA_min_23 MULTI 6 587.87625 3521.2138 587.87625 4 2 2 0.213836 -0.445922680490639 2.88335 588.210180411215 0.196 6.41 0 25 43 -1 0 0 NaN 34440 0;13874.8486328125;17290.8774414062;0 0;8027.1103515625;10157.0458984375 0 -BSA_min_23 MULTI 1 589.20342 588.19614 589.20342 10 7 2 0.196139 -0.114431636573272 4.24979 589.201051822874 0.212 17.1 0 13 61 -1 0 0 NaN 68411 0;14854.7666015625;37177.287109375;46327.6962890625;64286.15625;26063.041015625;23368.17578125;17158.552734375;0 41388.5234375;22897.6328125 1 10 0 -BSA_min_23 MULTI 3 587.56748 1759.6806 587.56748 16 10 3 0.680609 -0.168844536525739 2.50276 587.569121985401 0.212 22.3 0 19 81 -1 0 0 NaN 57820 0;13109.6430664062;29217.251953125;50790.830078125;21790.4321289062;20568.8234863281;10979.0302734375;9119.8173828125;8416.8525390625;11413.40234375;0;0 24772.69140625;14722.291015625;11295.84765625 0 -BSA_min_23 MULTI 6 590.40822 3536.4057 590.40822 4 2 2 0.405688 -0.261058153631893 3.01229 590.57477054294 0.212 6.41 0 25 43 -1 0 0 NaN 56498 0;16573.9814453125;28139.0107421875;0 0;19273.1171875;8865.8935546875 0 -BSA_min_23 MULTI 7 590.66192 4127.5825 590.66192 4 2 2 0.582523 -0.356164794181495 5.09207 590.947686227246 0.212 6.41 0 25 43 -1 0 0 NaN 44943 0;18000.388671875;19312.4345703125;0 0;8137.1513671875;11175.283203125 0 -BSA_min_23 MULTI 3 1567.3197 4698.9374 1567.3197 9 7 2 0.93742 -0.264091084498432 3.25246 1568.32398965869 0.199 17.1 0 13 61 -1 0 0 NaN 90007 0;18336.91015625;24437.509765625;21274.6474609375;38593.7509765625;24568.837890625;22314.265625;0;0 0;0;14312.962890625;26823.41015625 0 -BSA_min_23 MULTI 2 441.71645 881.41834 441.71645 16 10 2 0.418342 -0.0271100709444454 0.35405 441.716375382017 0.139 23 0 1 65 -1 0 0 NaN 114900 0;5712.41015625;26837.841796875;55472.7392578125;102380.125;83058.240234375;69780.052734375;41715.6982421875;19781.36328125;16646.99609375;7474.2314453125;0 69811.8125;32568.3125 1 24 0 -BSA_min_23 MULTI 3 589.2688 1764.7846 589.2688 10 7 2 0.784572 -0.067228915718033 2.23101 589.269187431499 0.248 16.8 0 19 65 -1 0 0 NaN 97476 0;18051.07421875;23263.3901367188;38484.591796875;37740.23046875;17053.97265625;12810.2265625;17373.419921875;0 37740.23046875;28981.341796875 0 -BSA_min_23 MULTI 3 590.58179 1768.7235 590.58179 9 5 3 0.723531 -0.130082113851358 4.85054 591.247820427107 0.227 13 0 25 61 -1 0 0 NaN 32951 0;9242.7578125;31178.3193359375;28945.6411132812;8860.56640625;9516.63671875;0 8819.9521484375;11911.1708984375;15289.587890625 0 -BSA_min_23 MULTI 6 680.96393 4079.7399 680.96393 16 8 3 0.739912 -0.176768416037703 0.954668 681.298098346713 0.169 19 0 1 55 -1 0 0 NaN 70107 0;7875.16064453125;13812.1008300781;46568.4580078125;38948.9130859375;50431.388671875;44762.7075195312;26269.5;0;0 0;19749.041015625;25162.62109375;18991.82421875 0 -BSA_min_23 MULTI 3 694.975 2081.9032 694.975 4 2 2 0.903178 -0.0944978026664103 1.69871 695.308482832509 0.229 6.52 0 31 49 -1 0 0 NaN 43692 0;27048.9365234375;23994.908203125;0 12837.9169921875;14675.716796875 0 -BSA_min_23 MULTI 2 428.70867 855.40278 428.70867 11 7 2 0.402778 -0.0307069126093893 1.08892 428.708371254103 0.285 16.4 0 31 75 -1 0 0 NaN 72974 0;10360.298828125;22505.4140625;65483.0126953125;49747.6396484375;35665.490234375;22419.4526367188;10354.0390625;0 49312.55078125;16170.4619140625 0 -BSA_min_23 MULTI 2 430.21364 858.41273 430.21364 56 18 4 0.412728 -0.0221414628417733 0.269079 430.213569645561 0.209 36.8 0 1 99 -1 0 0 NaN 4625300 0;34295.154296875;247447.940429688;1035511.25878906;2505087.02734375;4312550.0546875;4609390.8671875;3267685.98828125;1936857.54882812;987995.364257812;518202.7734375;378482.723632812;225659.90234375;148931.6015625;90459.423828125;74133.505859375;59664.51953125;42756.328125;48168.0751953125;0 2924319.75;1336448.875;317050.875;47937.1484375 0 -BSA_min_23 MULTI 3 432.22869 1293.6642 432.22869 9 7 2 0.664247 0.0291615522728534 1.88716 432.229065505774 0.285 16.6 0 25 71 -1 0 0 NaN 55818 0;19237.4482421875;25296.216796875;29169.5;23524.728515625;19180.0048828125;14835.28125;0;0 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648.937253989719 0.573 36.8 0 1 99 -1 0 0 NaN 1569500 0;28065.0712890625;144251.646484375;405923.014648438;754750.899414062;1121288.75195312;1333692.67333984;1061315.125;743618.377441406;379147.542480469;199319.866210938;132299.228515625;109954.0703125;135743.643554688;346811.82421875;614832.4609375;962218.828125;1292816.84375;1491658.890625;0 508366;535231.6875;299580.0625;148481.140625;41212.32421875;15299.09375 1 16 0 -BSA_min_23 MULTI 3 649.93789 1946.7918 649.93789 7 5 2 0.791839 -0.14368555373926 0.868993 649.937995195368 0.578 10.1 0 75 99 -1 0 0 NaN 159390 0;6861.765625;17455.173828125;39921.91796875;29562.4052734375;49653.16796875;0 49653.16796875;11445.888671875 0 -BSA_min_23 MULTI 3 686.59652 2056.7677 686.59652 36 14 4 0.767743 -0.218370226540628 0.46514 686.931051686353 0.223 29.8 0 13 95 -1 0 0 NaN 123740 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0;4246.1767578125;40125.2734375;77208.6850585938;182910.365234375;242426.985351562;287777.103515625;252841.328125;176875.372558594;94570.7978515625;50701.9379882812;38260.4731445312;35132.99609375;34651.349609375;74085.322265625;137379.70703125;198600.7109375;179856.0546875;0;0 112759.3515625;101588.5859375;56878.29296875;19207.091796875;17738.21875 2 26;84 0;2 -BSA_min_23 MULTI 4 589.59562 2354.3534 589.59562 8 5 2 0.353384 0.230381193307494 1.65136 589.595656530174 0.248 13 0 25 61 -1 0 0 NaN 65126 0;10925.0244140625;14820.3544921875;36963.216796875;16641.0244140625;16239.8159179688;0 20175.87109375;16787.345703125 0 -BSA_min_23 MULTI 5 800.1518 3995.7226 800.1518 14 10 2 0.72263 -0.155402497510295 1.30417 800.552919826053 0.247 23 0 1 65 -1 0 0 NaN 73872 0;7012.5498046875;17109.7705078125;17021.0578613281;16932.3452148438;23082.3002929688;32776.265625;30806.3974609375;16545.03515625;0;0;0 0;11061.5537109375;22995.376953125 0 -BSA_min_23 MULTI 3 1177.4423 3529.3049 1177.4423 31 8 5 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0.409587 0.012898978188332 8.44406 388.710022572438 0.529 10.1 0 75 99 -1 0 0 NaN 31516 0;10747.0166015625;11899.037109375;28569.4326171875;16597.3823242188;5571.826171875;0 18849.771484375;11899.037109375 0 -BSA_min_23 MULTI 3 447.53645 1339.5875 447.53645 22 9 3 0.587522 -0.0686881350427484 0.355604 447.870732206838 0.433 17.7 0 55 99 -1 0 0 NaN 114990 0;11778.837890625;23139.6025390625;68825.0380859375;106095.923828125;80380.0849609375;63801.41015625;49980.5732421875;27040.2021484375;23807.8686523438;0 44272.734375;47092.73046875;18533.521484375 1 76 0 -BSA_min_23 MULTI 2 457.74565 913.47674 457.74565 18 12 2 0.476741 0.016542034345548 1.26523 457.745456355006 0.455 24.3 0 37 99 -1 0 0 NaN 62116 0;16990.962890625;11575.6730957031;6160.38330078125;14041.025390625;32656.8212890625;44786.1005859375;54716.6572265625;55345.2353515625;39040.4921875;30755.6171875;35660.9853515625;0;0 43414.70703125;14701.8232421875 1 72 0 -BSA_min_23 MULTI 3 462.60021 1384.7788 462.60021 18 8 3 0.778799 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554.21555 1659.6248 554.21555 5 3 2 0.624826 -0.178600929533104 2.7513 554.215830630924 0.563 6.09 0 87 99 -1 0 0 NaN 29388 0;5868.830078125;20817.412109375;14182.5805664062;0 13458.6064453125;7358.8056640625 0 -BSA_min_23 MULTI 1 555.36421 554.35693 555.36421 11 6 2 0.356934 0.0619294482762598 0.423616 555.364097382042 0.545 11.9 0 71 99 -1 0 0 NaN 92023 0;11953.4111328125;56464.546875;61339.1220703125;87016.013671875;81907.529296875;69299.189453125;0 66361.0859375;22625.541015625 0 -BSA_min_23 MULTI 2 557.78935 1113.5641 557.78935 6 4 2 0.564149 0.0119096820224058 2.57881 557.790434802409 0.587 8.25 0 81 99 -1 0 0 NaN 16361 0;5989.40087890625;6732.34521484375;11646.4931640625;13934.3364257812;0 7986.845703125;5947.49072265625 0 -BSA_min_23 MULTI 2 559.76878 1117.523 559.76878 23 12 2 0.523017 -0.0310436007091539 0.433575 559.768803208661 0.515 24.3 0 37 99 -1 0 0 NaN 67579 0;30329.0063476562;50724.841796875;38037.4775390625;23608.0405273438;19378.5034179688;16818.5107421875;26791.890625;53347.1015625;57557.26953125;40855.7099609375;44248.58984375;6340.10107421875;0 37219.31640625;20337.953125 1 83 0 -BSA_min_23 MULTI 2 582.76086 1163.5072 582.76086 8 4 2 0.507165 -0.0680479318589278 0.488754 582.760715553871 0.587 8.25 0 81 99 -1 0 0 NaN 109670 0;29966.9487304688;59326.3994140625;83047.06640625;92434.69921875;0 60649.01953125;31785.6796875 1 92 0 -BSA_min_23 MULTI 3 603.56751 1807.6807 603.56751 33 18 2 0.680711 -0.190822337974851 0.596644 603.567778225039 0.397 36.8 0 1 99 -1 0 0 NaN 241210 0;17239.70703125;38398.140625;68209.7578125;44680.146484375;36875.982421875;17964.818359375;23854.7690429688;29744.7197265625;67993.705078125;128601.15625;163344.19921875;134103.16015625;125153.25390625;66036.5517578125;42130.4716796875;27869.7397460938;11256.84375;0;0 121882.3984375;41811.76171875 0 -BSA_min_23 MULTI 2 609.30165 1216.5887 609.30165 5 3 2 0.588749 -0.0108816439892507 3.20128 609.801905531048 0.578 6.09 0 87 99 -1 0 0 NaN 18598 0;6848.39208984375;14504.1098632812;15519.5483398438;0 5654.28662109375;10022.16015625 0 -BSA_min_23 MULTI 2 626.82568 1251.6368 626.82568 8 5 2 0.636812 0.021059465134158 1.01648 627.327160354538 0.556 10.1 0 75 99 -1 0 0 NaN 20589 0;7513.7216796875;15837.8994140625;13457.0910644531;10665.5668945312;6652.02783203125;0 7548.9072265625;10244.0595703125 0 -BSA_min_23 MULTI 3 635.60201 1903.7842 635.60201 11 4 3 0.784198 -0.131542440920157 0.776339 635.601854227925 0.587 8.25 0 81 99 -1 0 0 NaN 110200 0;11539.9194335938;49907.1435546875;64455.1904296875;94715.8671875;0 41372.8828125;37360.796875;15982.1875 1 93 0 -BSA_min_23 MULTI 2 722.29286 1442.5712 722.29286 11 4 3 0.571174 -0.132409118188889 0.62138 722.794557009268 0.587 8.25 0 81 99 -1 0 0 NaN 89007 0;19382.1572265625;29263.3842773438;56304.751953125;72047.59765625;0 31798.40625;40249.19140625;9051.69140625 2 94;97 0;0 -BSA_min_23 MULTI 2 731.29826 1460.582 731.29826 9 5 2 0.581962 -0.129906048768817 1.03253 731.799523381077 0.526 10.1 0 75 99 -1 0 0 NaN 29515 0;10700.2763671875;21935.4814453125;17981.1000976562;13056.220703125;17802.30078125;0 11073.208984375;11301.125 1 90 0 -BSA_min_23 MULTI 2 772.82766 1543.6408 772.82766 5 3 2 0.640774 -0.109301011002572 1.18653 772.827340413045 0.587 6.09 0 87 99 -1 0 0 NaN 33591 0;6804.890625;12703.8696289062;24380.708984375;0 15360.51953125;9020.189453125 0 -BSA_min_23 MULTI 3 776.67069 2326.9902 776.67069 7 3 3 0.990247 -0.120168276232107 2.2861 777.004331643663 0.571 6.09 0 87 99 -1 0 0 NaN 37369 0;6977.5546875;29906.751953125;25277;0 9063.5791015625;14645.7783203125;12678.326171875 0 -BSA_min_23 MULTI 1 837.43636 836.42908 837.43636 7 4 2 0.429084 0.00432657079568344 1.1961 837.436103089852 0.587 8.25 0 81 99 -1 0 0 NaN 73507 0;8795.1123046875;28166.4892578125;33590.7690429688;65961.154296875;0 53311.69140625;12649.462890625 0 -BSA_min_23 MULTI 2 882.84611 1763.6777 882.84611 12 7 3 0.677666 -0.173625559149741 0.52725 882.846072087715 0.563 13.8 0 65 99 -1 0 0 NaN 1184700 0;10685.890625;57645.44140625;185231.5625;292455.5625;750275.78125;1040647.75;871335.640625;0 494015.65625;379948.71875;166683.375 1 100 0 -BSA_min_23 MULTI 2 886.81224 1771.6099 886.81224 8 5 2 0.609921 -0.245019278866494 1.59077 887.31412154531 0.576 10.1 0 75 99 -1 0 0 NaN 29285 0;5249.1533203125;6298.3564453125;13226.2900390625;17856.4375;20045.5546875;0 8890.65234375;11784.896484375 0 -BSA_min_23 MULTI 1 899.44874 898.44147 899.44874 10 6 2 0.441465 -0.0118176683625961 0.574049 899.44868329937 0.563 11.9 0 71 99 -1 0 0 NaN 93690 0;10259.021484375;11104.9755859375;38988.1611328125;51494.2109375;83477.83203125;72926.943359375;0 61125.3359375;22352.49609375 0 -BSA_min_23 MULTI 2 973.90466 1945.7948 973.90466 7 4 2 0.794758 -0.140307405074736 1.26096 973.904958275679 0.587 8.25 0 81 99 -1 0 0 NaN 67411 0;22343.408203125;30602.4375;39709.193359375;30783.283203125;0 30783.283203125;12774.3359375 0 -BSA_min_23 MULTI 1 1012.4647 1011.4574 1012.4647 10 6 2 0.457398 -0.0478720617985573 0.652247 1012.46465963589 0.58 11.9 0 71 99 -1 0 0 NaN 45820 0;6566.83447265625;5892.9794921875;22179.6865234375;26302.4379882812;35693.482421875;39795.4755859375;0 31461.541015625;12683.193359375 0 -BSA_min_23 MULTI 2 1044.9323 2087.8501 1044.9323 6 4 2 0.850139 -0.150272249905811 2.18201 1045.43259299012 0.587 8.25 0 81 99 -1 0 0 NaN 22421 0;6181.01806640625;6017.2158203125;11961.13671875;13880.3842773438;0 6740.865234375;7139.51904296875 0 -BSA_min_23 MULTI 1 1164.5167 1163.5094 1164.5167 6 4 2 0.509441 -0.0657732965746618 0.927403 1164.51651446826 0.569 8.25 0 81 99 -1 0 0 NaN 30441 0;5882.703125;19118.6171875;25656.2758789062;16791.0786132812;0 19902.078125;6989.12060546875 0
--- a/test-data/01/combined/txt/evidence.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +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 Experiment MS/MS m/z Charge m/z Mass 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 Oxidation (M) site IDs Taxonomy IDs -DSFDIIK 7 Unmodified _DSFDIIK_ 0 0 CON__ENSEMBL:ENSBTAP00000016046 CON__ENSEMBL:ENSBTAP00000016046 CON__ENSEMBL:ENSBTAP00000016046 MULTI-MSMS BSA_min_23 BSA_min_23.mzXML 419.221313476563 2 419.221268 836.427984 0 0 0.51923 0.00021767 0.51923 0.00021767 419.22139467134 0.58669 0.13742 0.58669 0.46121 0.59862 0 11 4 3 0 0 0 0.010549 1 96 0 0 1 769840 + 0 1 0 0 0 0 -LLESEECR 8 Unmodified _LLESEECR_ 0 0 CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 CON__Q14CN4-1 CON__Q14CN4-1 MSMS BSA_min_23 BSA_min_23.mzXML 518.238220214844 2 518.242406 1034.47026 NaN NaN NaN NaN NaN NaN NaN 0.50957 1 0.50957 0.0095717 1.0096 0 0 0 0 0.0075205 1 86 1.6313 1.6313 1 + 1 5 1 1 1 1 -LVTDLTK 7 Unmodified _LVTDLTK_ 0 0 bsa;CON__P02769;CON__P02768-1 bsa bsa MSMS BSA_min_23 BSA_min_23.mzXML 395.239288330078 2 395.239461 788.46437 NaN NaN NaN NaN NaN NaN NaN 0.010013 1 0.010013 -0.48999 0.51001 0 0 0 0 0.0046553 1 2 0 0 1 + 2 3 2 2 2 2 -QLELEKQLEK 10 Unmodified _QLELEKQLEK_ 0 1 CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 MULTI-SECPEP BSA_min_23 BSA_min_23.mzXML 419.221313476563 3 419.906482 1256.69762 0 0 0.05222 2.1927E-05 0.05222 2.1927E-05 419.9067499241 0.32847 0.47559 0.32847 0.12303 0.59862 0 25 14 2 0 0 0 0.011549 1 96 0 0 1 57896 + 3 0 3 3 3 3 -SLSAIRER 8 Unmodified _SLSAIRER_ 0 1 CON__Q03247 CON__Q03247 CON__Q03247 MULTI-SECPEP BSA_min_23 BSA_min_23.mzXML 465.766693115234 2 466.269616 930.524678 0 0 -3.0889 -0.0014403 -3.0889 -0.0014403 466.26850803291 0.10674 0.17216 0.10674 -0.014552 0.15761 0 6 4 2 0 0 0 0.011549 1 17 0 0 1 33623 + 4 4 4 4 4 4 -TLGPWGQR 8 Unmodified _TLGPWGQR_ 0 0 CON__ENSEMBL:ENSBTAP00000018574 CON__ENSEMBL:ENSBTAP00000018574 CON__ENSEMBL:ENSBTAP00000018574 MULTI-MSMS BSA_min_23 BSA_min_23.mzXML 457.746032714844 2 457.745776 913.477 0 0 -0.28247 -0.0001293 -0.28247 -0.0001293 457.745456355006 0.4547 0.40477 0.4547 0.19386 0.59862 -5.5511E-17 18 12 2 0 0 0 0.01108 1 72 0 0 1 62116 + 5 2 5 5 5 5
--- a/test-data/01/combined/txt/modificationSpecificPeptides.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -Sequence Modifications Mass Mass Fractional Part Protein Groups Proteins Unique (Groups) Unique (Proteins) Oxidation (M) Missed cleavages Experiment BSA_min_23.mzXML Retention time Calibrated retention time Charges PEP MS/MS scan number Raw file Score Delta score Reverse Potential contaminant Intensity Intensity BSA_min_23.mzXML id Protein group IDs Peptide ID Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs MS/MS Count Taxonomy IDs -DSFDIIK Unmodified 836.42798 0.42798405 1 CON__ENSEMBL:ENSBTAP00000016046 yes yes 0 0 1 0.58669 0.58669 2 0.010549 96 BSA_min_23 0 0 + 769840 769840 0 1 0 0 0 0 1 -LLESEECR Unmodified 1034.4703 0.47025958 5 CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 yes no 0 0 1 0.50957 0.50957 2 0.0075205 86 BSA_min_23 1.6313 1.6313 + 0 0 1 5 1 1 1 1 1 -LVTDLTK Unmodified 788.46437 0.46436956 3 bsa;CON__P02769;CON__P02768-1 yes no 0 0 1 0.010013 0.010013 2 0.0046553 2 BSA_min_23 0 0 + 0 0 2 3 2 2 2 2 1 -QLELEKQLEK Unmodified 1256.6976 0.69761697 0 CON__ENSEMBL:ENSBTAP00000001528 yes yes 0 1 1 0.32847 0.32847 3 0.011549 96 BSA_min_23 0 0 + 57896 57896 3 0 3 3 3 3 0 -SLSAIRER Unmodified 930.52468 0.52467841 4 CON__Q03247 yes yes 0 1 1 0.10674 0.10674 2 0.011549 17 BSA_min_23 0 0 + 33623 33623 4 4 4 4 4 4 0 -TLGPWGQR Unmodified 913.477 0.47699993 2 CON__ENSEMBL:ENSBTAP00000018574 yes yes 0 0 1 0.4547 0.4547 2 0.01108 72 BSA_min_23 0 0 + 62116 62116 5 2 5 5 5 5 1
--- a/test-data/01/combined/txt/msms.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/01/combined/txt/msms.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,7 +1,7 @@ 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 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_23 96 77 DSFDIIK 7 0 Unmodified _DSFDIIK_ 0 CON__ENSEMBL:ENSBTAP00000016046 2 CID FTMS MULTI-MSMS 1 0 419.22127 836.42798 0.51923 0.00021767 NaN 0.57043 0.010549 0 0 NaN NaN 1 0 0 0 95 346270.625 0.704625040984097 -1 0.0243583333333334 0 0 0 None Unknown 0 DSFDIIK _DSFDIIK_ 0 1 0 0 0 +BSA_min_23 96 77 DSFDIIK 7 0 Unmodified _DSFDIIK_ 0 CON__ENSEMBL:ENSBTAP00000016046 2 CID FTMS MULTI-MSMS 1 0 419.22127 836.42798 0.51923 0.00021767 NaN 0.57043 0.010549 0 0 NaN NaN 1 0 0 0 95 346270.625 0.704625040984097 -1 0.0243583333333334 0 0 0 None Unknown 0 DSFDIIK _DSFDIIK_ 0 2 0 0 0 BSA_min_23 86 70 LLESEECR 8 0 Unmodified _LLESEECR_ 0 CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 2 CID FTMS MSMS 5 518.24241 1034.4703 NaN NaN NaN 0.50957 0.0075205 1.6313 1.6313 NaN NaN 1 0 0 0 81 10271.2001953125 1 0 0 y6 10 0.0135096433999706 16.6930827476743 809.2958984375 1 0.00309955136291107 0.00847457627118644 None Unknown 1.63126590808724;0;0 LLESEECR;LGSDMEDLR;QLNQEMEK _LLESEECR_;_LGSDMEDLR_;_QLNQEM(Oxidation (M))EK_ 1 5 1 1 1 -BSA_min_23 2 0 LVTDLTK 7 0 Unmodified _LVTDLTK_ 0 bsa;CON__P02769;CON__P02768-1 2 CID FTMS MSMS 1 395.23946 788.46437 NaN NaN NaN 0.010013 0.0046553 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN 0 0 0 None Unknown 0;0 LVTDLTK;DSLLTLK _LVTDLTK_;_DSLLTLK_ 2 3 2 2 2 -BSA_min_23 96 77 QLELEKQLEK 10 1 Unmodified _QLELEKQLEK_ 0 CON__ENSEMBL:ENSBTAP00000001528 3 CID FTMS MULTI-SECPEP 1 -2 419.90648 1256.6976 0.05222 2.1927E-05 NaN 0.57043 0.011549 0 0 NaN NaN 1 0 0 0 95 346270.625 0.704625040984097 -1 0.0243583333333334 0 0 0 None Unknown 0 QLELEKQLEK _QLELEKQLEK_ 3 0 3 3 3 +BSA_min_23 2 0 LVTDLTK 7 0 Unmodified _LVTDLTK_ 0 CON__P02769;bsa;CON__P02768-1 2 CID FTMS MSMS 1 395.23946 788.46437 NaN NaN NaN 0.010013 0.0046553 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN 0 0 0 None Unknown 0;0 LVTDLTK;DSLLTLK _LVTDLTK_;_DSLLTLK_ 2 0 2 2 2 +BSA_min_23 96 77 QLELEKQLEK 10 1 Unmodified _QLELEKQLEK_ 0 CON__ENSEMBL:ENSBTAP00000001528 3 CID FTMS MULTI-SECPEP 1 -2 419.90648 1256.6976 0.05222 2.1927E-05 NaN 0.57043 0.011549 0 0 NaN NaN 1 0 0 0 95 346270.625 0.704625040984097 -1 0.0243583333333334 0 0 0 None Unknown 0 QLELEKQLEK _QLELEKQLEK_ 3 1 3 3 3 BSA_min_23 17 13 SLSAIRER 8 1 Unmodified _SLSAIRER_ 0 CON__Q03247 2 CID FTMS MULTI-SECPEP 4 -1 466.26962 930.52468 -3.0889 -0.0014403 NaN 0.096553 0.011549 0 0 NaN NaN 1 0 0 0 -1 NaN NaN 0 NaN 0 0 0 None Unknown 0 SLSAIRER _SLSAIRER_ 4 4 4 4 4 -BSA_min_23 72 58 TLGPWGQR 8 0 Unmodified _TLGPWGQR_ 0 CON__ENSEMBL:ENSBTAP00000018574 2 CID FTMS MULTI-MSMS 1 0 457.74578 913.477 -0.28247 -0.0001293 NaN 0.42593 0.01108 0 0 NaN NaN 1 0 0 0 71 32936.3203125 0.758644306612328 -2 0.0615566666666666 0 0 0 None Unknown 0;0 TLGPWGQR;IHVFNER _TLGPWGQR_;_IHVFNER_ 5 2 5 5 5 +BSA_min_23 72 58 TLGPWGQR 8 0 Unmodified _TLGPWGQR_ 0 CON__ENSEMBL:ENSBTAP00000018574 2 CID FTMS MULTI-MSMS 1 0 457.74578 913.477 -0.28247 -0.0001293 NaN 0.42593 0.01108 0 0 NaN NaN 1 0 0 0 71 32936.3203125 0.758644306612328 -2 0.0615566666666666 0 0 0 None Unknown 0;0 TLGPWGQR;IHVFNER _TLGPWGQR_;_IHVFNER_ 5 3 5 5 5
--- a/test-data/01/combined/txt/msmsScans.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,82 +0,0 @@ -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 Experiment Reporter PIF Reporter fraction Intens Comp Factor CTCD Comp RawOvFtT AGC Fill Scan index MS scan index MS scan number -BSA_min_23 2 0.010013 -1 35863 35 0 15154 -1 + 2 LVTDLTK 7 103 395.239288330078 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 Unmodified _LVTDLTK_ bsa;CON__P02768-1;CON__P02769 0 0.00465525978542915 BSA_min_23.mzXML NaN NaN NaN 0 0 0 1 -BSA_min_23 3 0.01458 -1 30585 35 0 3755 -1 - + -1 EHGLGSSHGSGSEYPR 16 164 552.918823242188 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _EHGLGSSHGSGSEYPR_ REV__CON__Q86YZ3;REV__CON__Q86YZ3;REV__CON__Q86YZ3 0 0.0407221938552647 BSA_min_23.mzXML NaN NaN NaN 0 1 0 1 -BSA_min_23 4 0.020265 -1 11886 35 0 5306.3 -1 - + -1 IKNLDEITLHR 11 126 676.387463660037 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 Unmodified _IKNLDEITLHR_ REV__CON__Q148H6;REV__CON__Q7Z3Y7 0 0.0187034863713379 BSA_min_23.mzXML NaN NaN NaN 0 2 0 1 -BSA_min_23 5 0.025633 -1 12813 35 0 1425.6 -1 - -1 EYEATLEECCAK 12 146 751.810668945313 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _EYEATLEECCAK_ bsa;CON__P02769 0 0.0238166743936118 BSA_min_23.mzXML NaN NaN NaN 0 3 0 1 -BSA_min_23 6 0.031253 -1 10791 35 0 2980.7 -1 - + -1 CLNCFERWR 9 124 670.800842285156 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Unmodified _CLNCFERWR_ REV__CON__P06868 0 0.0115486780155693 BSA_min_23.mzXML NaN NaN NaN 0 4 0 1 -BSA_min_23 8 0.044372 -1 7950.3 35 0 925.49 -1 - + -1 TPLQYLHEFLSGILRAHVAPAVNGM 25 111 456.581360854681 2733.44450632849 6 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 Unmodified _TPLQYLHEFLSGILRAHVAPAVNGM_ REV__CON__REFSEQ:XP_092267 0 0.0735193037455702 BSA_min_23.mzXML NaN NaN NaN 0 5 1 7 -BSA_min_23 9 0.049315 -1 13730 35 0 3362.2 -1 - -1 TSCSNANLEK 10 120 562.257629394531 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Unmodified _TSCSNANLEK_ CON__Q1A7A4 0 0.0144386597183341 BSA_min_23.mzXML NaN NaN NaN 0 6 1 7 -BSA_min_23 10 0.05446 -1 8774.7 35 0 723.28 -1 - -1 0 121 589.203415053777 588.196138587177 1 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 7 1 7 -BSA_min_23 11 0.06018 -1 4436.2 35 0 280.8 -1 - -1 0 115 828.876770019531 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 8 1 7 -BSA_min_23 12 0.065908 -1 3625.8 35 0 189.9 -1 - -1 GSCGIGGGIGGGSSR 15 112 639.798400878906 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Unmodified _GSCGIGGGIGGGSSR_ CON__P02533;CON__P08779 1.5870418381875 0.0369296140263621 BSA_min_23.mzXML NaN NaN NaN 0 9 1 7 -BSA_min_23 14 0.078957 -1 13236 35 0 4982.4 -1 - -1 0 137 883.333060315928 1764.65156769866 2 MULTI CID FTMS 0 0 0 13 171569.53125 0.0583552615411773 -4 NaN 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 10 2 13 -BSA_min_23 15 0.084805 -1 6304.6 35 0 393.58 -1 - -1 0 120 602.8994140625 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 11 2 13 -BSA_min_23 16 0.090573 -1 12119 35 0 1996 -1 - -1 0 135 648.602725656856 1942.78634757077 3 MULTI CID FTMS 0 0 0 13 52074.7734375 0.102435594507697 -16 NaN 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 12 2 13 -BSA_min_23 17 0.096553 -1 5932.3 35 0 1047.4 -1 - + -1 SAAKLPSEK 9 110 465.766693115234 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _SAAKLPSEK_ REV__CON__REFSEQ:XP_585019 0 0.0115486780155693 BSA_min_23.mzXML NaN NaN NaN 0 13 2 13 -BSA_min_23 18 0.10154 -1 4161.5 35 0 213.29 -1 - -1 0 108 605.758117675781 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 14 2 13 -BSA_min_23 20 0.11439 -1 65173 35 0 21752 -1 - -1 0 102 387.700285234344 NaN 0 PEAK CID FTMS 0 0 0 19 5176.81640625 0.231645826498235 -7 NaN 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 15 3 19 -BSA_min_23 21 0.11842 -1 33705 35 0 7550.4 -1 - -1 0 123 430.226482307928 NaN 0 PEAK CID FTMS 0 0 0 19 7040.359375 0.343536017509867 -2 0.0701033333333334 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 16 3 19 -BSA_min_23 22 0.1234 -1 9502.6 35 0 474.56 -1 - -1 0 111 455.744353147131 NaN 0 PEAK CID FTMS 0 0 0 19 112493.5 0.827447086298523 -1 0.0355433333333333 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 17 3 19 -BSA_min_23 23 0.12833 -1 2553.5 35 0 186.1 -1 - -1 TEDGSDPPSGDFLTEGGGVR 20 105 664.964606503016 1991.87199010925 3 MULTI CID FTMS 0 0 0 19 58531.14453125 1 0 0 4 Unmodified _TEDGSDPPSGDFLTEGGGVR_ CON__P02672 0 0.0462142407061281 BSA_min_23.mzXML NaN NaN NaN 0 18 3 19 -BSA_min_23 24 0.13435 -1 5665.1 35 0 559.01 -1 - -1 0 93 441.716447649872 881.418342366544 2 MULTI CID FTMS 0 0 0 19 40583.5390625 0.581327680935085 -1 0.0355433333333333 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 19 3 19 -BSA_min_23 26 0.14696 -1 4965.5 35 0 2325.6 -1 - -1 0 111 972.401410989102 1942.788269045 2 MULTI CID FTMS 0 0 0 25 65218.546875 0.578387033725099 -12 NaN 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 20 4 25 -BSA_min_23 27 0.15284 -1 3538.8 35 0 312.82 -1 - -1 0 124 903.846652384137 1805.67875183507 2 MULTI CID FTMS 0 0 0 25 39216.41796875 1 0 0 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 21 4 25 -BSA_min_23 28 0.15869 -1 612.01 35 0 41.919 -1 - -1 0 40 931.328200814528 1860.64184869586 2 MULTI CID FTMS 0 0 0 25 32505.169921875 0.556008699617638 -3 0.102683333333333 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 22 4 25 -BSA_min_23 29 0.16448 -1 3712.5 35 0 221.62 -1 - -1 0 134 730.799030763922 1459.58350859464 2 MULTI CID FTMS 0 0 0 25 39553.00390625 1 0 0 4 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 23 4 25 -BSA_min_23 30 0.17003 -1 5047.2 35 0 171.8 -1 - -1 0 108 585.918894081305 1754.73485284411 3 MULTI CID FTMS 0 0 0 25 27986.6171875 0.487805831250134 -2 0.0681233333333334 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 24 4 25 -BSA_min_23 32 0.18323 -1 3672.2 35 0 578.08 -1 - -1 0 95 597.209739443197 NaN 0 PEAK CID FTMS 0 0 0 31 45858.6953125 0.706827549584025 -2 0.0691516666666667 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 25 5 31 -BSA_min_23 33 0.18901 -1 10554 35 0 1235.3 -1 - -1 0 112 487.534622332303 1459.58203759711 3 MULTI CID FTMS 0 0 0 31 17205.21875 0.534308072152896 2 -0.07205 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 26 5 31 -BSA_min_23 34 0.19399 -1 794.02 35 0 70.921 -1 - -1 0 53 931.328200814528 1860.64184869586 2 MULTI CID FTMS 0 0 0 31 40352.77734375 0.775544041279623 -1 0.0365716666666666 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 27 5 31 -BSA_min_23 35 0.19977 -1 6966.5 35 0 1545.8 -1 - -1 EHEGAIYPDNTTDFQK 16 119 622.281005859375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 Unmodified _EHEGAIYPDNTTDFQK_ CON__ENSEMBL:ENSBTAP00000031900 0.0128211074556954 0.0407221938552647 BSA_min_23.mzXML NaN NaN NaN 0 28 5 31 -BSA_min_23 36 0.20575 -1 2000.1 35 0 103.99 -1 - -1 0 122 843.968139648438 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 29 5 31 -BSA_min_23 38 0.21916 -1 3920.8 35 0 140.38 -1 - -1 0 120 703.140522168555 4212.79947421173 6 MULTI CID FTMS 0 0 0 37 38276.57421875 1 0 0 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 30 6 37 -BSA_min_23 39 0.22523 -1 7753.4 35 0 448.99 -1 - + -1 VNMYAEDVK 9 121 542.752915907862 NaN 0 PEAK CID FTMS 0 0 0 37 7960.71728515625 0.810623529138009 -1 0.0359233333333333 2 Oxidation (M) _VNM(Oxidation (M))YAEDVK_ REV__CON__H-INV:HIT000292931;REV__CON__P05787 0 0.0115486780155693 BSA_min_23.mzXML NaN NaN NaN 0 31 6 37 -BSA_min_23 40 0.23041 -1 2121.2 35 0 123.11 -1 - -1 0 108 686.59652411167 2056.76774293521 3 MULTI CID FTMS 0 0 0 37 47932.00390625 1 0 0 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 32 6 37 -BSA_min_23 41 0.23643 -1 2589.1 35 0 109.74 -1 - -1 0 110 592.559743230682 1774.65740029225 3 MULTI CID FTMS 0 0 0 37 51832.45703125 1 0 0 4 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 33 6 37 -BSA_min_23 42 0.24218 -1 6786.4 35 0 300.4 -1 - -1 0 114 558.888078009316 1673.64240462815 3 MULTI CID FTMS 0 0 0 37 50127.9140625 0.805054408903464 -3 0.105075 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 34 6 37 -BSA_min_23 44 0.25533 -1 3829.3 35 0 182.71 -1 - + -1 WEAFIEEPFVSPLSLQKEFK 20 126 808.753845214844 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 Unmodified _WEAFIEEPFVSPLSLQKEFK_ REV__CON__Q2YDI2 3.05294695694606 0.0452428122565613 BSA_min_23.mzXML NaN NaN NaN 0 35 7 43 -BSA_min_23 45 0.26131 -1 2056.8 35 0 123.91 -1 - -1 0 95 686.59652411167 2056.76774293521 3 MULTI CID FTMS 0 0 0 43 42148.32421875 1 0 0 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 36 7 43 -BSA_min_23 46 0.26732 -1 4217.2 35 0 207.39 -1 - -1 0 115 703.140522168555 4212.79947421173 6 MULTI CID FTMS 0 0 0 43 34525.390625 0.901997927706068 1 -0.0366366666666667 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 37 7 43 -BSA_min_23 47 0.27336 -1 4417.5 35 0 424.39 -1 - + -1 YYDEVLDQMR 10 112 674.296931013294 NaN 0 PEAK CID FTMS 0 0 0 43 36233.25 0.312245808501738 -5 0.176745 4 Oxidation (M) _YYDEVLDQM(Oxidation (M))R_ REV__CON__Q14CN4-1 0 0.0144386597183341 BSA_min_23.mzXML NaN NaN NaN 0 38 7 43 -BSA_min_23 48 0.27939 -1 4893.8 35 0 478.46 -1 - + -1 LEENTQEIQKTIK 13 114 525.286926269531 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 5 Unmodified _LEENTQEIQKTIK_ REV__CON__P17697 0 0.0285203514104171 BSA_min_23.mzXML NaN NaN NaN 0 39 7 43 -BSA_min_23 50 0.29214 -1 2694.3 35 0 193.07 -1 - -1 0 118 844.570172636809 NaN 0 PEAK CID FTMS 0 0 0 49 18802.0625 1 0 0 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 40 8 49 -BSA_min_23 51 0.29815 -1 4123.5 35 0 362.12 -1 - + -1 YYDEVLDQMR 10 123 674.296931013294 NaN 0 PEAK CID FTMS 0 0 0 49 37438.125 0.322629010906119 -4 0.145258333333333 2 Oxidation (M) _YYDEVLDQM(Oxidation (M))R_ REV__CON__Q14CN4-1 0 0.0144386597183341 BSA_min_23.mzXML NaN NaN NaN 0 41 8 49 -BSA_min_23 52 0.30417 -1 2801.3 35 0 563.75 -1 - -1 QLELEKQLEK 10 103 629.356567222744 1256.69858151229 2 MULTI CID FTMS 0 0 0 49 47581.3515625 1 0 0 3 Unmodified _QLELEKQLEK_ CON__ENSEMBL:ENSBTAP00000001528 0 0.0119676768621359 BSA_min_23.mzXML NaN NaN NaN 0 42 8 49 -BSA_min_23 53 0.30942 -1 3120.2 35 0 230.29 -1 - -1 SQTSHRGYSASSAR 14 121 747.856088830844 1493.69762472849 2 MULTI CID FTMS 0 0 0 49 27482.5703125 1 0 0 4 Unmodified _SQTSHRGYSASSAR_ CON__P50446 0 0.0205390905198918 BSA_min_23.mzXML NaN NaN NaN 0 43 8 49 -BSA_min_23 54 0.31497 -1 1089.3 35 0 99.892 -1 - -1 0 87 1177.44225254589 3529.30492823788 3 MULTI CID FTMS 0 0 0 49 22208.09765625 0.573548719035153 2 -0.0722016666666667 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 44 8 49 -BSA_min_23 56 0.32853 -1 4609.2 35 0 207.83 -1 - -1 0 134 808.5537109375 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 45 9 55 -BSA_min_23 57 0.33454 -1 4781 35 0 347.22 -1 - -1 0 114 491.77345469702 981.53235646084 2 MULTI CID FTMS 0 0 0 55 66131.3984375 1 0 0 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 46 9 55 -BSA_min_23 58 0.33958 -1 3940 35 0 364.61 -1 - + -1 YYDEVLDQMR 10 120 674.296931013294 NaN 0 PEAK CID FTMS 0 0 0 55 46957.76171875 0.404665998035039 -3 0.10925 3 Oxidation (M) _YYDEVLDQM(Oxidation (M))R_ REV__CON__Q14CN4-1 0 0.0144386597183341 BSA_min_23.mzXML NaN NaN NaN 0 47 9 55 -BSA_min_23 59 0.34561 -1 5227 35 0 382.1 -1 - -1 0 94 517.743469238281 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 4 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 48 9 55 -BSA_min_23 60 0.35072 -1 3062.2 35 0 407.26 -1 - -1 TEDGSDPPSGDFLTEGGGVR 20 101 664.964606503016 1991.87199010925 3 MULTI CID FTMS 0 0 0 55 33396.828125 0.665850940487736 5 -0.158593333333333 5 Unmodified _TEDGSDPPSGDFLTEGGGVR_ CON__P02672 0 0.0462142407061281 BSA_min_23.mzXML NaN NaN NaN 0 49 9 55 -BSA_min_23 62 0.36446 -1 6953.5 35 0 2045.9 -1 - -1 0 98 460.254259077595 459.246982610995 1 MULTI CID FTMS 0 0 0 61 110063.5625 0.350472556233784 3 -0.0859683333333334 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 50 10 61 -BSA_min_23 63 0.36944 -1 3605.8 35 0 226.57 -1 - + -1 EGLVENGHMNGVK 13 128 700.332580566406 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 Oxidation (M) _EGLVENGHM(Oxidation (M))NGVK_ REV__CON__Q2KJ83 2.61985254508769 0.0285203514104171 BSA_min_23.mzXML NaN NaN NaN 0 51 10 61 -BSA_min_23 64 0.37486 -1 1611.8 35 0 175.4 -1 - -1 0 101 1177.47028746213 1176.46301099553 1 MULTI CID FTMS 0 0 0 -1 NaN NaN 0 NaN 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 52 10 61 -BSA_min_23 66 0.3885 -1 5670 35 0 829.98 -1 - -1 0 100 622.5341796875 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 53 11 65 -BSA_min_23 67 0.39452 -1 3085.9 35 0 186.47 -1 - -1 0 115 594.556274414063 NaN 0 PEAK CID FTMS 0 0 0 -1 NaN NaN 0 NaN 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 54 11 65 -BSA_min_23 68 0.40026 -1 1992.2 35 0 98.298 -1 - -1 0 96 686.59652411167 2056.76774293521 3 MULTI CID FTMS 0 0 0 65 21625.0703125 0.451161406787757 5 -0.157466666666667 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 55 11 65 -BSA_min_23 69 0.40626 -1 1117.7 35 0 103 -1 - + -1 TTHISVNQMGSERLSEEGELK 21 76 1173.07641230313 2344.13827167306 2 MULTI CID FTMS 0 0 0 65 24950.53125 1 0 0 4 Unmodified _TTHISVNQMGSERLSEEGELK_ REV__CON__Q9H552 0 0.0521844715306576 BSA_min_23.mzXML NaN NaN NaN 0 56 11 65 -BSA_min_23 70 0.41227 -1 2287.8 35 0 143.87 -1 - -1 0 138 1177.58277102902 2353.15098912485 2 MULTI CID FTMS 0 0 0 65 8500.6943359375 0.643644763729794 1 -0.0373533333333333 5 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 57 11 65 -BSA_min_23 72 0.42593 -1 5725.3 35 0 848.26 -1 + 5 TLGPWGQR 8 96 457.74564713428 913.47674133536 2 MULTI CID FTMS 0 0 0 71 32936.3203125 0.758644306612328 -2 0.0615566666666666 1 Unmodified _TLGPWGQR_ CON__ENSEMBL:ENSBTAP00000018574 0 0.0110802771561295 BSA_min_23.mzXML NaN NaN NaN 0 58 12 71 -BSA_min_23 73 0.43088 -1 1163.3 35 0 134.38 -1 - -1 0 65 1010.44040947508 2018.86626601695 2 MULTI CID FTMS 0 0 0 71 15265.9873046875 0.567392976805677 -2 0.0615566666666666 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 59 12 71 -BSA_min_23 74 0.43685 -1 4314.7 35 0 231.99 -1 - -1 0 113 585.918894081305 1754.73485284411 3 MULTI CID FTMS 0 0 0 71 21487.865234375 0.45287833588482 6 -0.168346666666667 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 60 12 71 -BSA_min_23 76 0.45047 -1 8334.6 35 0 1914.8 -1 - -1 0 119 447.536450508312 1339.58752212513 3 MULTI CID FTMS 0 0 0 75 40469.671875 0.9140992180924 1 -0.0369099999999999 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 61 13 75 -BSA_min_23 77 0.45584 -1 4436.9 35 0 793 -1 - -1 0 95 597.066145240602 2980.29434387001 5 MULTI CID FTMS 0 0 0 75 33103.19921875 0.991897253233573 1 -0.0369099999999999 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 62 13 75 -BSA_min_23 78 0.46188 -1 2747.5 35 0 299.93 -1 - -1 TEDGSDPPSGDFLTEGGGVR 20 106 664.964606503016 1991.87199010925 3 MULTI CID FTMS 0 0 0 75 18094.236328125 0.676187560804335 3 -0.0957016666666666 3 Unmodified _TEDGSDPPSGDFLTEGGGVR_ CON__P02672 0 0.0462142407061281 BSA_min_23.mzXML NaN NaN NaN 0 63 13 75 -BSA_min_23 79 0.46792 -1 3792.1 35 0 320.32 -1 - -1 MLREHQELMSMK 12 127 782.868234583101 1563.721916233 2 MULTI CID FTMS 0 0 0 75 24751.693359375 0.989113548898297 -1 0.0244116666666667 4 2 Oxidation (M) _M(Oxidation (M))LREHQELM(Oxidation (M))SMK_ CON__Q6NXH9 0 0.0163991800628197 BSA_min_23.mzXML NaN NaN NaN 0 64 13 75 -BSA_min_23 80 0.4736 -1 1227.2 35 0 58.422 -1 - + -1 TTHISVNQMGSERLSEEGELK 21 96 1173.07641230313 2344.13827167306 2 MULTI CID FTMS 0 0 0 75 23081.546875 1 0 0 5 Unmodified _TTHISVNQMGSERLSEEGELK_ REV__CON__Q9H552 0 0.0521844715306576 BSA_min_23.mzXML NaN NaN NaN 0 65 13 75 -BSA_min_23 82 0.48722 -1 6556.1 35 0 1271.7 -1 - -1 QLELEKQLEK 10 116 629.356567222744 1256.69858151229 2 MULTI CID FTMS 0 0 0 81 28788.931640625 1 0 0 1 Unmodified _QLELEKQLEK_ CON__ENSEMBL:ENSBTAP00000001528 0 0.0119676768621359 BSA_min_23.mzXML NaN NaN NaN 0 66 14 81 -BSA_min_23 83 0.4925 -1 6615.3 35 0 545.34 -1 - -1 0 116 559.768784960153 1117.5230169871 2 MULTI CID FTMS 0 0 0 81 35334.84765625 0.949368528711517 -1 0.0369099999999999 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 67 14 81 -BSA_min_23 84 0.49762 -1 6183.7 35 0 2375.9 -1 - -1 0 125 972.401410989102 1942.788269045 2 MULTI CID FTMS 0 0 0 81 19756.91796875 0.347354270628424 7 NaN 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 68 14 81 -BSA_min_23 85 0.50353 -1 3559.8 35 0 122.14 -1 - -1 0 116 681.999312814333 2042.9761090432 3 MULTI CID FTMS 0 0 0 81 11550.4775390625 0.629091502669348 2 -0.0587916666666667 4 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 69 14 81 -BSA_min_23 86 0.50957 -1 5114.2 35 0 640.76 -1 + 1 LLESEECR 8 118 518.240989833781 NaN 0 PEAK CID FTMS 0 0 0 81 10271.2001953125 1 0 0 5 Unmodified _LLESEECR_ CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 1.63126590808724 0.00752050293704335 BSA_min_23.mzXML NaN NaN NaN 0 70 14 81 -BSA_min_23 88 0.52259 -1 44411 35 0 18940 -1 - -1 0 134 385.207384246749 384.200107780149 1 MULTI CID FTMS 0 0 0 87 5929296.5 0.739051055541228 -3 0.0963616666666667 1 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 71 15 87 -BSA_min_23 89 0.52681 -1 3749.8 35 0 351.63 -1 - -1 0 100 597.066145240602 2980.29434387001 5 MULTI CID FTMS 0 0 0 87 19359.11328125 0.820197080002651 2 -0.04811 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 72 15 87 -BSA_min_23 90 0.53279 -1 3364.5 35 0 196.99 -1 - -1 0 128 731.298257293396 1460.58196165359 2 MULTI CID FTMS 0 0 0 87 10634.3564453125 0.960368079417471 -1 0.0350400000000001 3 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 73 15 87 -BSA_min_23 92 0.54611 -1 4680.5 35 0 301.84 -1 - + -1 GNMIMYTYR 9 116 582.760859148704 1163.50716536421 2 MULTI CID FTMS 0 0 0 91 46220.83984375 0.762103661377976 -2 0.0587916666666667 1 Oxidation (M) _GNM(Oxidation (M))IMYTYR_ REV__CON__Q2UVX4 0 0.0115486780155693 BSA_min_23.mzXML NaN NaN NaN 0 74 16 91 -BSA_min_23 93 0.55132 -1 3773.2 35 0 552.59 -1 - -1 0 106 635.602009230031 1903.78419829029 3 MULTI CID FTMS 0 0 0 91 24284.580078125 0.586968526901584 -2 0.0587916666666667 2 NaN NaN BSA_min_23.mzXML NaN NaN NaN 0 75 16 91 -BSA_min_23 94 0.55721 -1 4670.5 35 0 438.63 -1 - 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7.546 0.3129 0.6257 0 0.03129 0 0 0.005571 0.001857 33.33 -BSA_min_23 316.199897766113 8.31 0.3414 0.7186 0 0.03593 0 0 0.006643 0.002214 33.33 -BSA_min_23 317.199897766113 9.074 0.37 0.8114 0 0.04057 0 0 0.007714 0.002571 33.33 -BSA_min_23 318.199897766113 9.838 0.3986 0.9043 0 0.04521 0 0 0.008786 0.002929 33.33 -BSA_min_23 319.199897766113 10.6 0.4271 0.9971 0 0.04986 0 0 0.009857 0.003286 33.33 -BSA_min_23 320.199897766113 11.37 0.4557 1.09 0 0.0545 0 0 0.01093 0.003643 33.33 -BSA_min_23 321.199897766113 12.13 0.4843 1.183 0 0.05914 0 0 0.012 0.004 33.33 -BSA_min_23 322.199897766113 12.9 0.5129 1.276 0 0.06379 0 0 0.01307 0.004357 33.33 -BSA_min_23 323.199897766113 13.66 0.5414 1.369 0 0.06843 0 0 0.01414 0.004714 33.33 -BSA_min_23 324.199897766113 14.42 0.57 1.461 0 0.07307 0 0 0.01521 0.005071 33.33 -BSA_min_23 325.199897766113 15.19 0.5986 1.554 0 0.07771 0 0 0.01629 0.005429 33.33 -BSA_min_23 326.199897766113 15.95 0.6271 1.647 0 0.08236 0 0 0.01736 0.005786 33.33 -BSA_min_23 327.199897766113 16.72 0.6557 1.74 0 0.087 0 0 0.01843 0.006143 33.33 -BSA_min_23 328.199897766113 17.48 0.6843 1.833 0 0.09164 0 0 0.0195 0.0065 33.33 -BSA_min_23 329.199897766113 18.25 0.7129 1.926 0 0.09629 0 0 0.02057 0.006857 33.33 -BSA_min_23 330.199897766113 19.06 0.7416 2.039 0 0.1019 0.0001428 0.1401 0.0215 0.007214 33.55 -BSA_min_23 331.199897766113 20.06 0.7713 2.231 0 0.1116 0.0008571 0.7682 0.02186 0.007571 34.64 -BSA_min_23 332.199897766113 21.06 0.8009 2.424 0 0.1212 0.001571 1.296 0.02221 0.007929 35.69 -BSA_min_23 333.199897766113 22.06 0.8306 2.617 0 0.1309 0.002286 1.747 0.02257 0.008286 36.71 -BSA_min_23 334.199897766113 23.06 0.8602 2.81 0 0.1405 0.003 2.135 0.02293 0.008643 37.69 -BSA_min_23 335.199897766113 24.06 0.8899 3.003 0 0.1501 0.003714 2.474 0.02329 0.009 38.65 -BSA_min_23 336.199897766113 25.06 0.9195 3.196 0 0.1598 0.004428 2.772 0.02364 0.009357 39.58 -BSA_min_23 337.199897766113 26.06 0.9491 3.389 0 0.1694 0.005143 3.035 0.024 0.009714 40.48 -BSA_min_23 338.199897766113 27.06 0.9788 3.581 0 0.1791 0.005857 3.271 0.02436 0.01007 41.35 -BSA_min_23 339.199897766113 28.06 1.008 3.774 0 0.1887 0.006571 3.482 0.02471 0.01043 42.2 -BSA_min_23 340.199897766113 29.06 1.038 3.967 0 0.1984 0.007286 3.673 0.02507 0.01079 43.02 -BSA_min_23 341.199897766113 30.06 1.068 4.16 0 0.208 0.008 3.846 0.02543 0.01114 43.82 -BSA_min_23 342.199897766113 31.06 1.097 4.353 0 0.2176 0.008714 4.004 0.02579 0.0115 44.6 -BSA_min_23 343.199897766113 32.06 1.127 4.546 0 0.2273 0.009428 4.148 0.02614 0.01186 45.36 -BSA_min_23 344.199897766113 33.06 1.157 4.739 0 0.2369 0.01014 4.281 0.0265 0.01221 46.09 -BSA_min_23 345.199897766113 34.06 1.186 4.931 0 0.2466 0.01086 4.403 0.02686 0.01257 46.81 -BSA_min_23 346.199897766113 35.06 1.216 5.124 0 0.2562 0.01157 4.516 0.02721 0.01293 47.51 -BSA_min_23 347.199897766113 36.06 1.246 5.317 0 0.2659 0.01229 4.621 0.02757 0.01329 48.19 -BSA_min_23 348.199897766113 37.06 1.275 5.51 0 0.2755 0.013 4.719 0.02793 0.01364 48.85 -BSA_min_23 349.199897766113 38.06 1.305 5.703 0 0.2851 0.01371 4.81 0.02829 0.014 49.49 -BSA_min_23 350.199897766113 38.94 1.331 5.867 0 0.2934 0.01429 4.87 0.02864 0.01429 49.88 -BSA_min_23 351.199897766113 39.37 1.346 5.917 0 0.2959 0.01429 4.829 0.029 0.01429 49.26 -BSA_min_23 352.199897766113 39.8 1.361 5.967 0 0.2984 0.01429 4.788 0.02936 0.01429 48.66 -BSA_min_23 353.199897766113 40.23 1.375 6.017 0 0.3009 0.01429 4.748 0.02971 0.01429 48.08 -BSA_min_23 354.199897766113 40.66 1.39 6.067 0 0.3034 0.01429 4.709 0.03007 0.01429 47.51 -BSA_min_23 355.199897766113 41.09 1.405 6.117 0 0.3059 0.01429 4.671 0.03043 0.01429 46.95 -BSA_min_23 356.199897766113 41.51 1.419 6.167 0 0.3084 0.01429 4.633 0.03079 0.01429 46.4 -BSA_min_23 357.199897766113 41.94 1.434 6.217 0 0.3109 0.01429 4.596 0.03114 0.01429 45.87 -BSA_min_23 358.199897766113 42.37 1.449 6.267 0 0.3134 0.01429 4.559 0.0315 0.01429 45.35 -BSA_min_23 359.199897766113 42.8 1.463 6.317 0 0.3159 0.01429 4.523 0.03186 0.01429 44.84 -BSA_min_23 360.199897766113 43.23 1.478 6.367 0 0.3184 0.01429 4.487 0.03221 0.01429 44.35 -BSA_min_23 361.199897766113 43.66 1.493 6.417 0 0.3209 0.01429 4.452 0.03257 0.01429 43.86 -BSA_min_23 362.199897766113 44.09 1.507 6.467 0 0.3234 0.01429 4.418 0.03293 0.01429 43.38 -BSA_min_23 363.199897766113 44.51 1.522 6.517 0 0.3259 0.01429 4.384 0.03329 0.01429 42.92 -BSA_min_23 364.199897766113 44.94 1.536 6.567 0 0.3284 0.01429 4.351 0.03364 0.01429 42.46 -BSA_min_23 365.199897766113 45.37 1.551 6.617 0 0.3309 0.01429 4.318 0.034 0.01429 42.02 -BSA_min_23 366.199897766113 45.8 1.566 6.667 0 0.3334 0.01429 4.285 0.03436 0.01429 41.58 -BSA_min_23 367.199897766113 46.23 1.58 6.717 0 0.3359 0.01429 4.254 0.03471 0.01429 41.15 -BSA_min_23 368.199897766113 46.66 1.595 6.767 0 0.3384 0.01429 4.222 0.03507 0.01429 40.73 -BSA_min_23 369.199897766113 47.09 1.61 6.817 0 0.3409 0.01429 4.191 0.03543 0.01429 40.32 -BSA_min_23 370.199897766113 47.48 1.623 6.863 0 0.3431 0.01436 4.184 0.03607 0.01436 39.8 -BSA_min_23 371.199897766113 47.72 1.632 6.891 0 0.3446 0.01471 4.27 0.03786 0.01471 38.87 -BSA_min_23 372.199897766113 47.96 1.641 6.92 0 0.346 0.01507 4.356 0.03964 0.01507 38.02 -BSA_min_23 373.199897766113 48.21 1.65 6.949 0 0.3474 0.01543 4.441 0.04143 0.01543 37.24 -BSA_min_23 374.199897766113 48.45 1.659 6.977 0 0.3489 0.01579 4.525 0.04321 0.01579 36.53 -BSA_min_23 375.199897766113 48.69 1.668 7.006 0 0.3503 0.01614 4.608 0.045 0.01614 35.87 -BSA_min_23 376.199897766113 48.93 1.677 7.034 0 0.3517 0.0165 4.691 0.04679 0.0165 35.27 -BSA_min_23 377.199897766113 49.18 1.686 7.063 0 0.3531 0.01686 4.773 0.04857 0.01686 34.71 -BSA_min_23 378.199897766113 49.42 1.695 7.091 0 0.3546 0.01721 4.855 0.05036 0.01721 34.18 -BSA_min_23 379.199897766113 49.66 1.704 7.12 0 0.356 0.01757 4.936 0.05214 0.01757 33.7 -BSA_min_23 380.199897766113 49.91 1.712 7.149 0 0.3574 0.01793 5.016 0.05393 0.01793 33.25 -BSA_min_23 381.199897766113 50.15 1.721 7.177 0 0.3589 0.01829 5.096 0.05571 0.01829 32.82 -BSA_min_23 382.199897766113 50.39 1.73 7.206 0 0.3603 0.01864 5.174 0.0575 0.01864 32.42 -BSA_min_23 383.199897766113 50.63 1.739 7.234 0 0.3617 0.019 5.253 0.05929 0.019 32.05 -BSA_min_23 384.199897766113 50.88 1.748 7.263 0 0.3631 0.01936 5.33 0.06107 0.01936 31.7 -BSA_min_23 385.199897766113 51.12 1.757 7.291 0 0.3646 0.01971 5.408 0.06286 0.01971 31.36 -BSA_min_23 386.199897766113 51.36 1.766 7.32 0 0.366 0.02007 5.484 0.06464 0.02007 31.05 -BSA_min_23 387.199897766113 51.61 1.775 7.349 0 0.3674 0.02043 5.56 0.06643 0.02043 30.75 -BSA_min_23 388.199897766113 51.85 1.784 7.377 0 0.3689 0.02079 5.635 0.06821 0.02079 30.47 -BSA_min_23 389.199897766113 52.09 1.793 7.406 0 0.3703 0.02114 5.71 0.07 0.02114 30.2 -BSA_min_23 390.199897766113 52.33 1.802 7.434 0 0.3717 0.0215 5.784 0.07157 0.02143 29.94 -BSA_min_23 391.199897766113 52.58 1.811 7.463 0 0.3731 0.02186 5.858 0.07229 0.02143 29.64 -BSA_min_23 392.199897766113 52.82 1.82 7.491 0 0.3746 0.02221 5.931 0.073 0.02143 29.35 -BSA_min_23 393.199897766113 53.06 1.829 7.52 0 0.376 0.02257 6.003 0.07371 0.02143 29.07 -BSA_min_23 394.199897766113 53.31 1.837 7.549 0 0.3774 0.02293 6.075 0.07443 0.02143 28.79 -BSA_min_23 395.199897766113 53.55 1.846 7.577 0 0.3789 0.02329 6.146 0.07514 0.02143 28.52 -BSA_min_23 396.199897766113 53.79 1.855 7.606 0 0.3803 0.02364 6.217 0.07586 0.02143 28.25 -BSA_min_23 397.199897766113 54.03 1.864 7.634 0 0.3817 0.024 6.287 0.07657 0.02143 27.99 -BSA_min_23 398.199897766113 54.28 1.873 7.663 0 0.3831 0.02436 6.357 0.07729 0.02143 27.73 -BSA_min_23 399.199897766113 54.52 1.882 7.691 0 0.3846 0.02471 6.426 0.078 0.02143 27.47 -BSA_min_23 400.199897766113 54.76 1.891 7.72 0 0.386 0.02507 6.495 0.07871 0.02143 27.22 -BSA_min_23 401.199897766113 55.01 1.9 7.749 0 0.3874 0.02543 6.563 0.07943 0.02143 26.98 -BSA_min_23 402.199897766113 55.25 1.909 7.777 0 0.3889 0.02579 6.631 0.08014 0.02143 26.74 -BSA_min_23 403.199897766113 55.49 1.918 7.806 0 0.3903 0.02614 6.698 0.08086 0.02143 26.5 -BSA_min_23 404.199897766113 55.73 1.927 7.834 0 0.3917 0.0265 6.765 0.08157 0.02143 26.27 -BSA_min_23 405.199897766113 55.98 1.936 7.863 0 0.3931 0.02686 6.831 0.08229 0.02143 26.04 -BSA_min_23 406.199897766113 56.22 1.945 7.891 0 0.3946 0.02721 6.897 0.083 0.02143 25.82 -BSA_min_23 407.199897766113 56.46 1.954 7.92 0 0.396 0.02757 6.962 0.08371 0.02143 25.6 -BSA_min_23 408.199897766113 56.71 1.962 7.949 0 0.3974 0.02793 7.027 0.08443 0.02143 25.38 -BSA_min_23 409.199897766113 56.95 1.971 7.977 0 0.3989 0.02829 7.092 0.08514 0.02143 25.17 -BSA_min_23 410.199897766113 57.19 1.98 8.004 0 0.4002 0.02857 7.139 0.08586 0.02143 24.96 -BSA_min_23 411.199897766113 57.43 1.99 8.026 0 0.4013 0.02857 7.12 0.08657 0.02143 24.75 -BSA_min_23 412.199897766113 57.68 2 8.047 0 0.4024 0.02857 7.101 0.08729 0.02143 24.55 -BSA_min_23 413.199897766113 57.92 2.009 8.069 0 0.4034 0.02857 7.082 0.088 0.02143 24.35 -BSA_min_23 414.199897766113 58.16 2.019 8.09 0 0.4045 0.02857 7.063 0.08871 0.02143 24.15 -BSA_min_23 415.199897766113 58.41 2.029 8.111 0 0.4056 0.02857 7.045 0.08943 0.02143 23.96 -BSA_min_23 416.199897766113 58.65 2.038 8.133 0 0.4066 0.02857 7.026 0.09014 0.02143 23.77 -BSA_min_23 417.199897766113 58.89 2.048 8.154 0 0.4077 0.02857 7.008 0.09086 0.02143 23.58 -BSA_min_23 418.199897766113 59.13 2.058 8.176 0 0.4088 0.02857 6.989 0.09157 0.02143 23.4 -BSA_min_23 419.199897766113 59.38 2.067 8.197 0 0.4099 0.02857 6.971 0.09229 0.02143 23.22 -BSA_min_23 420.199897766113 59.62 2.077 8.219 0 0.4109 0.02857 6.953 0.093 0.02143 23.04 -BSA_min_23 421.199897766113 59.86 2.087 8.24 0 0.412 0.02857 6.935 0.09371 0.02143 22.87 -BSA_min_23 422.199897766113 60.11 2.096 8.261 0 0.4131 0.02857 6.917 0.09443 0.02143 22.69 -BSA_min_23 423.199897766113 60.35 2.106 8.283 0 0.4141 0.02857 6.899 0.09514 0.02143 22.52 -BSA_min_23 424.199897766113 60.59 2.115 8.304 0 0.4152 0.02857 6.881 0.09586 0.02143 22.35 -BSA_min_23 425.199897766113 60.83 2.125 8.326 0 0.4163 0.02857 6.863 0.09657 0.02143 22.19 -BSA_min_23 426.199897766113 61.08 2.135 8.347 0 0.4174 0.02857 6.846 0.09729 0.02143 22.03 -BSA_min_23 427.199897766113 61.32 2.144 8.369 0 0.4184 0.02857 6.828 0.098 0.02143 21.87 -BSA_min_23 428.199897766113 61.56 2.154 8.39 0 0.4195 0.02857 6.811 0.09871 0.02143 21.71 -BSA_min_23 429.199897766113 61.81 2.164 8.411 0 0.4206 0.02857 6.793 0.09943 0.02143 21.55 -BSA_min_23 430.199897766113 61.99 2.171 8.429 0 0.4214 0.02857 6.78 0.1001 0.0215 21.47 -BSA_min_23 431.199897766113 61.97 2.17 8.429 0 0.4214 0.02857 6.78 0.1009 0.02186 21.67 -BSA_min_23 432.199897766113 61.94 2.168 8.429 0 0.4214 0.02857 6.78 0.1016 0.02221 21.87 -BSA_min_23 433.199897766113 61.91 2.167 8.429 0 0.4214 0.02857 6.78 0.1023 0.02257 22.07 -BSA_min_23 434.199897766113 61.88 2.165 8.429 0 0.4214 0.02857 6.78 0.103 0.02293 22.26 -BSA_min_23 435.199897766113 61.85 2.164 8.429 0 0.4214 0.02857 6.78 0.1037 0.02329 22.45 -BSA_min_23 436.199897766113 61.82 2.163 8.429 0 0.4214 0.02857 6.78 0.1044 0.02364 22.64 -BSA_min_23 437.199897766113 61.79 2.161 8.429 0 0.4214 0.02857 6.78 0.1051 0.024 22.83 -BSA_min_23 438.199897766113 61.77 2.16 8.429 0 0.4214 0.02857 6.78 0.1059 0.02436 23.01 -BSA_min_23 439.199897766113 61.74 2.158 8.429 0 0.4214 0.02857 6.78 0.1066 0.02471 23.19 -BSA_min_23 440.199897766113 61.71 2.157 8.429 0 0.4214 0.02857 6.78 0.1073 0.02507 23.37 -BSA_min_23 441.199897766113 61.68 2.155 8.429 0 0.4214 0.02857 6.78 0.108 0.02543 23.54 -BSA_min_23 442.199897766113 61.65 2.154 8.429 0 0.4214 0.02857 6.78 0.1087 0.02579 23.72 -BSA_min_23 443.199897766113 61.62 2.153 8.429 0 0.4214 0.02857 6.78 0.1094 0.02614 23.89 -BSA_min_23 444.199897766113 61.59 2.151 8.429 0 0.4214 0.02857 6.78 0.1101 0.0265 24.06 -BSA_min_23 445.199897766113 61.57 2.15 8.429 0 0.4214 0.02857 6.78 0.1109 0.02686 24.23 -BSA_min_23 446.199897766113 61.54 2.148 8.429 0 0.4214 0.02857 6.78 0.1116 0.02721 24.39 -BSA_min_23 447.199897766113 61.51 2.147 8.429 0 0.4214 0.02857 6.78 0.1123 0.02757 24.55 -BSA_min_23 448.199897766113 61.48 2.145 8.429 0 0.4214 0.02857 6.78 0.113 0.02793 24.72 -BSA_min_23 449.199897766113 61.45 2.144 8.429 0 0.4214 0.02857 6.78 0.1137 0.02829 24.87 -BSA_min_23 450.199897766113 61.31 2.139 8.411 0 0.4206 0.02857 6.793 0.1141 0.0285 24.97 -BSA_min_23 451.199897766113 60.73 2.118 8.326 0 0.4163 0.02857 6.863 0.1134 0.02814 24.81 -BSA_min_23 452.199897766113 60.14 2.098 8.24 0 0.412 0.02857 6.935 0.1127 0.02779 24.65 -BSA_min_23 453.199897766113 59.55 2.078 8.154 0 0.4077 0.02857 7.008 0.112 0.02743 24.49 -BSA_min_23 454.199897766113 58.97 2.057 8.069 0 0.4034 0.02857 7.082 0.1113 0.02707 24.33 -BSA_min_23 455.199897766113 58.38 2.037 7.983 0 0.3991 0.02857 7.158 0.1106 0.02671 24.16 -BSA_min_23 456.199897766113 57.8 2.017 7.897 0 0.3949 0.02857 7.236 0.1099 0.02636 23.99 -BSA_min_23 457.199897766113 57.21 1.996 7.811 0 0.3906 0.02857 7.315 0.1091 0.026 23.82 -BSA_min_23 458.199897766113 56.63 1.976 7.726 0 0.3863 0.02857 7.396 0.1084 0.02564 23.65 -BSA_min_23 459.199897766113 56.04 1.956 7.64 0 0.382 0.02857 7.479 0.1077 0.02529 23.47 -BSA_min_23 460.199897766113 55.45 1.935 7.554 0 0.3777 0.02857 7.564 0.107 0.02493 23.3 -BSA_min_23 461.199897766113 54.87 1.915 7.469 0 0.3734 0.02857 7.651 0.1063 0.02457 23.12 -BSA_min_23 462.199897766113 54.28 1.895 7.383 0 0.3691 0.02857 7.74 0.1056 0.02421 22.94 -BSA_min_23 463.199897766113 53.7 1.874 7.297 0 0.3649 0.02857 7.831 0.1049 0.02386 22.75 -BSA_min_23 464.199897766113 53.11 1.854 7.211 0 0.3606 0.02857 7.924 0.1041 0.0235 22.57 -BSA_min_23 465.199897766113 52.53 1.833 7.126 0 0.3563 0.02857 8.019 0.1034 0.02314 22.38 -BSA_min_23 466.199897766113 51.94 1.813 7.04 0 0.352 0.02857 8.117 0.1027 0.02279 22.18 -BSA_min_23 467.199897766113 51.35 1.793 6.954 0 0.3477 0.02857 8.217 0.102 0.02243 21.99 -BSA_min_23 468.199897766113 50.77 1.772 6.869 0 0.3434 0.02857 8.319 0.1013 0.02207 21.79 -BSA_min_23 469.199897766113 50.18 1.752 6.783 0 0.3391 0.02857 8.425 0.1006 0.02171 21.59 -BSA_min_23 470.199897766113 49.57 1.731 6.689 0 0.3344 0.02843 8.501 0.1002 0.02136 21.31 -BSA_min_23 471.199897766113 48.87 1.71 6.56 0 0.328 0.02771 8.449 0.1013 0.021 20.73 -BSA_min_23 472.199897766113 48.17 1.689 6.431 0 0.3216 0.027 8.396 0.1024 0.02064 20.17 -BSA_min_23 473.199897766113 47.47 1.667 6.303 0 0.3151 0.02629 8.341 0.1034 0.02029 19.61 -BSA_min_23 474.199897766113 46.77 1.646 6.174 0 0.3087 0.02557 8.283 0.1045 0.01993 19.07 -BSA_min_23 475.199897766113 46.07 1.624 6.046 0 0.3023 0.02486 8.223 0.1056 0.01957 18.54 -BSA_min_23 476.199897766113 45.37 1.603 5.917 0 0.2959 0.02414 8.16 0.1066 0.01921 18.02 -BSA_min_23 477.199897766113 44.67 1.581 5.789 0 0.2894 0.02343 8.095 0.1077 0.01886 17.51 -BSA_min_23 478.199897766113 43.97 1.56 5.66 0 0.283 0.02271 8.026 0.1088 0.0185 17.01 -BSA_min_23 479.199897766113 43.27 1.539 5.531 0 0.2766 0.022 7.955 0.1099 0.01814 16.52 -BSA_min_23 480.199897766113 42.57 1.517 5.403 0 0.2701 0.02129 7.879 0.1109 0.01779 16.03 -BSA_min_23 481.199897766113 41.87 1.496 5.274 0 0.2637 0.02057 7.801 0.112 0.01743 15.56 -BSA_min_23 482.199897766113 41.17 1.474 5.146 0 0.2573 0.01986 7.718 0.1131 0.01707 15.1 -BSA_min_23 483.199897766113 40.47 1.453 5.017 0 0.2509 0.01914 7.631 0.1141 0.01671 14.64 -BSA_min_23 484.199897766113 39.77 1.431 4.889 0 0.2444 0.01843 7.539 0.1152 0.01636 14.2 -BSA_min_23 485.199897766113 39.07 1.41 4.76 0 0.238 0.01771 7.443 0.1163 0.016 13.76 -BSA_min_23 486.199897766113 38.37 1.389 4.631 0 0.2316 0.017 7.341 0.1174 0.01564 13.33 -BSA_min_23 487.199897766113 37.67 1.367 4.503 0 0.2251 0.01629 7.234 0.1184 0.01529 12.91 -BSA_min_23 488.199897766113 36.97 1.346 4.374 0 0.2187 0.01557 7.12 0.1195 0.01493 12.49 -BSA_min_23 489.199897766113 36.27 1.324 4.246 0 0.2123 0.01486 6.999 0.1206 0.01457 12.09 -BSA_min_23 490.199897766113 35.66 1.306 4.134 0 0.2067 0.01429 6.911 0.1214 0.01429 11.76 -BSA_min_23 491.199897766113 35.4 1.299 4.091 0 0.2046 0.01429 6.983 0.1214 0.01429 11.76 -BSA_min_23 492.199897766113 35.13 1.291 4.049 0 0.2024 0.01429 7.057 0.1214 0.01429 11.76 -BSA_min_23 493.199897766113 34.87 1.284 4.006 0 0.2003 0.01429 7.133 0.1214 0.01429 11.76 -BSA_min_23 494.199897766113 34.6 1.277 3.963 0 0.1981 0.01429 7.21 0.1214 0.01429 11.76 -BSA_min_23 495.199897766113 34.34 1.27 3.92 0 0.196 0.01429 7.289 0.1214 0.01429 11.76 -BSA_min_23 496.199897766113 34.08 1.263 3.877 0 0.1939 0.01429 7.369 0.1214 0.01429 11.76 -BSA_min_23 497.199897766113 33.81 1.256 3.834 0 0.1917 0.01429 7.452 0.1214 0.01429 11.76 -BSA_min_23 498.199897766113 33.55 1.249 3.791 0 0.1896 0.01429 7.536 0.1214 0.01429 11.76 -BSA_min_23 499.199897766113 33.28 1.241 3.749 0 0.1874 0.01429 7.622 0.1214 0.01429 11.76 -BSA_min_23 500.199897766113 33.02 1.234 3.706 0 0.1853 0.01429 7.71 0.1214 0.01429 11.76 -BSA_min_23 501.199897766113 32.75 1.227 3.663 0 0.1831 0.01429 7.8 0.1214 0.01429 11.76 -BSA_min_23 502.199897766113 32.49 1.22 3.62 0 0.181 0.01429 7.893 0.1214 0.01429 11.76 -BSA_min_23 503.199897766113 32.23 1.213 3.577 0 0.1789 0.01429 7.987 0.1214 0.01429 11.76 -BSA_min_23 504.199897766113 31.96 1.206 3.534 0 0.1767 0.01429 8.084 0.1214 0.01429 11.76 -BSA_min_23 505.199897766113 31.7 1.199 3.491 0 0.1746 0.01429 8.183 0.1214 0.01429 11.76 -BSA_min_23 506.199897766113 31.43 1.191 3.449 0 0.1724 0.01429 8.285 0.1214 0.01429 11.76 -BSA_min_23 507.199897766113 31.17 1.184 3.406 0 0.1703 0.01429 8.389 0.1214 0.01429 11.76 -BSA_min_23 508.199897766113 30.9 1.177 3.363 0 0.1681 0.01429 8.496 0.1214 0.01429 11.76 -BSA_min_23 509.199897766113 30.64 1.17 3.32 0 0.166 0.01429 8.606 0.1214 0.01429 11.76 -BSA_min_23 510.199897766113 30.58 1.169 3.307 0 0.1654 0.01421 8.596 0.1218 0.01421 11.67 -BSA_min_23 511.199897766113 31.36 1.194 3.414 0 0.1707 0.01386 8.117 0.1236 0.01386 11.21 -BSA_min_23 512.199897766113 32.14 1.218 3.521 0 0.1761 0.0135 7.667 0.1254 0.0135 10.77 -BSA_min_23 513.199897766113 32.92 1.243 3.629 0 0.1814 0.01314 7.244 0.1271 0.01314 10.34 -BSA_min_23 514.199897766113 33.7 1.268 3.736 0 0.1868 0.01279 6.845 0.1289 0.01279 9.917 -BSA_min_23 515.199897766113 34.48 1.292 3.843 0 0.1921 0.01243 6.468 0.1307 0.01243 9.508 -BSA_min_23 516.199897766113 35.26 1.317 3.95 0 0.1975 0.01207 6.112 0.1325 0.01207 9.111 -BSA_min_23 517.199897766113 36.03 1.342 4.057 0 0.2029 0.01171 5.775 0.1343 0.01171 8.723 -BSA_min_23 518.199897766113 36.81 1.366 4.164 0 0.2082 0.01136 5.455 0.1361 0.01136 8.346 -BSA_min_23 519.199897766113 37.59 1.391 4.271 0 0.2136 0.011 5.151 0.1379 0.011 7.979 -BSA_min_23 520.199897766113 38.37 1.416 4.379 0 0.2189 0.01064 4.861 0.1396 0.01064 7.622 -BSA_min_23 521.199897766113 39.15 1.44 4.486 0 0.2243 0.01029 4.586 0.1414 0.01029 7.273 -BSA_min_23 522.199897766113 39.93 1.465 4.593 0 0.2296 0.009929 4.324 0.1432 0.009929 6.933 -BSA_min_23 523.199897766113 40.71 1.49 4.7 0 0.235 0.009571 4.073 0.145 0.009571 6.601 -BSA_min_23 524.199897766113 41.48 1.514 4.807 0 0.2404 0.009214 3.834 0.1468 0.009214 6.277 -BSA_min_23 525.199897766113 42.26 1.539 4.914 0 0.2457 0.008857 3.605 0.1486 0.008857 5.962 -BSA_min_23 526.199897766113 43.04 1.563 5.021 0 0.2511 0.0085 3.386 0.1504 0.0085 5.653 -BSA_min_23 527.199897766113 43.82 1.588 5.129 0 0.2564 0.008143 3.176 0.1521 0.008143 5.352 -BSA_min_23 528.199897766113 44.6 1.613 5.236 0 0.2618 0.007786 2.974 0.1539 0.007786 5.058 -BSA_min_23 529.199897766113 45.38 1.637 5.343 0 0.2671 0.007429 2.781 0.1557 0.007429 4.771 -BSA_min_23 530.199897766113 45.99 1.657 5.427 0 0.2714 0.007071 2.606 0.1571 0.007143 4.545 -BSA_min_23 531.199897766113 45.92 1.655 5.42 0 0.271 0.006714 2.478 0.1571 0.007143 4.545 -BSA_min_23 532.199897766113 45.86 1.652 5.413 0 0.2706 0.006357 2.349 0.1571 0.007143 4.545 -BSA_min_23 533.199897766113 45.79 1.65 5.406 0 0.2703 0.006 2.22 0.1571 0.007143 4.545 -BSA_min_23 534.199897766113 45.73 1.648 5.399 0 0.2699 0.005643 2.091 0.1571 0.007143 4.545 -BSA_min_23 535.199897766113 45.67 1.646 5.391 0 0.2696 0.005286 1.961 0.1571 0.007143 4.545 -BSA_min_23 536.199897766113 45.6 1.644 5.384 0 0.2692 0.004929 1.831 0.1571 0.007143 4.545 -BSA_min_23 537.199897766113 45.54 1.642 5.377 0 0.2689 0.004571 1.7 0.1571 0.007143 4.545 -BSA_min_23 538.199897766113 45.47 1.64 5.37 0 0.2685 0.004214 1.57 0.1571 0.007143 4.545 -BSA_min_23 539.199897766113 45.41 1.637 5.363 0 0.2681 0.003857 1.438 0.1571 0.007143 4.545 -BSA_min_23 540.199897766113 45.34 1.635 5.356 0 0.2678 0.0035 1.307 0.1571 0.007143 4.545 -BSA_min_23 541.199897766113 45.28 1.633 5.349 0 0.2674 0.003143 1.175 0.1571 0.007143 4.545 -BSA_min_23 542.199897766113 45.22 1.631 5.341 0 0.2671 0.002786 1.043 0.1571 0.007143 4.545 -BSA_min_23 543.199897766113 45.15 1.629 5.334 0 0.2667 0.002429 0.9106 0.1571 0.007143 4.545 -BSA_min_23 544.199897766113 45.09 1.627 5.327 0 0.2664 0.002071 0.7777 0.1571 0.007143 4.545 -BSA_min_23 545.199897766113 45.02 1.625 5.32 0 0.266 0.001714 0.6445 0.1571 0.007143 4.545 -BSA_min_23 546.199897766113 44.96 1.622 5.313 0 0.2656 0.001357 0.5109 0.1571 0.007143 4.545 -BSA_min_23 547.199897766113 44.89 1.62 5.306 0 0.2653 0.001 0.377 0.1571 0.007143 4.545 -BSA_min_23 548.199897766113 44.83 1.618 5.299 0 0.2649 0.0006429 0.2427 0.1571 0.007143 4.545 -BSA_min_23 549.199897766113 44.77 1.616 5.291 0 0.2646 0.0002858 0.108 0.1571 0.007143 4.545 -BSA_min_23 550.199897766113 44.72 1.614 5.287 0 0.2644 0 0 0.1574 0.007143 4.537 -BSA_min_23 551.199897766113 44.72 1.613 5.294 0 0.2647 0 0 0.1589 0.007143 4.496 -BSA_min_23 552.199897766113 44.73 1.613 5.301 0 0.2651 0 0 0.1603 0.007143 4.456 -BSA_min_23 553.199897766113 44.74 1.612 5.309 0 0.2654 0 0 0.1617 0.007143 4.417 -BSA_min_23 554.199897766113 44.74 1.611 5.316 0 0.2658 0 0 0.1631 0.007143 4.378 -BSA_min_23 555.199897766113 44.75 1.611 5.323 0 0.2661 0 0 0.1646 0.007143 4.34 -BSA_min_23 556.199897766113 44.76 1.61 5.33 0 0.2665 0 0 0.166 0.007143 4.303 -BSA_min_23 557.199897766113 44.77 1.609 5.337 0 0.2669 0 0 0.1674 0.007143 4.266 -BSA_min_23 558.199897766113 44.77 1.608 5.344 0 0.2672 0 0 0.1689 0.007143 4.23 -BSA_min_23 559.199897766113 44.78 1.608 5.351 0 0.2676 0 0 0.1703 0.007143 4.195 -BSA_min_23 560.199897766113 44.79 1.607 5.359 0 0.2679 0 0 0.1717 0.007143 4.16 -BSA_min_23 561.199897766113 44.79 1.606 5.366 0 0.2683 0 0 0.1731 0.007143 4.125 -BSA_min_23 562.199897766113 44.8 1.606 5.373 0 0.2686 0 0 0.1746 0.007143 4.092 -BSA_min_23 563.199897766113 44.81 1.605 5.38 0 0.269 0 0 0.176 0.007143 4.058 -BSA_min_23 564.199897766113 44.82 1.604 5.387 0 0.2694 0 0 0.1774 0.007143 4.026 -BSA_min_23 565.199897766113 44.82 1.603 5.394 0 0.2697 0 0 0.1789 0.007143 3.994 -BSA_min_23 566.199897766113 44.83 1.603 5.401 0 0.2701 0 0 0.1803 0.007143 3.962 -BSA_min_23 567.199897766113 44.84 1.602 5.409 0 0.2704 0 0 0.1817 0.007143 3.931 -BSA_min_23 568.199897766113 44.84 1.601 5.416 0 0.2708 0 0 0.1831 0.007143 3.9 -BSA_min_23 569.199897766113 44.85 1.601 5.423 0 0.2711 0 0 0.1846 0.007143 3.87 -BSA_min_23 570.199897766113 44.87 1.6 5.436 0 0.2718 0 0 0.1856 0.007071 3.809 -BSA_min_23 571.199897766113 44.93 1.597 5.471 0 0.2736 0 0 0.1853 0.006714 3.624 -BSA_min_23 572.199897766113 44.98 1.595 5.507 0 0.2754 0 0 0.1849 0.006357 3.438 -BSA_min_23 573.199897766113 45.04 1.593 5.543 0 0.2771 0 0 0.1846 0.006 3.251 -BSA_min_23 574.199897766113 45.1 1.591 5.579 0 0.2789 0 0 0.1842 0.005643 3.063 -BSA_min_23 575.199897766113 45.15 1.589 5.614 0 0.2807 0 0 0.1839 0.005286 2.875 -BSA_min_23 576.199897766113 45.21 1.587 5.65 0 0.2825 0 0 0.1835 0.004929 2.686 -BSA_min_23 577.199897766113 45.27 1.585 5.686 0 0.2843 0 0 0.1831 0.004571 2.496 -BSA_min_23 578.199897766113 45.33 1.582 5.721 0 0.2861 0 0 0.1828 0.004214 2.306 -BSA_min_23 579.199897766113 45.38 1.58 5.757 0 0.2879 0 0 0.1824 0.003857 2.114 -BSA_min_23 580.199897766113 45.44 1.578 5.793 0 0.2896 0 0 0.1821 0.0035 1.922 -BSA_min_23 581.199897766113 45.5 1.576 5.829 0 0.2914 0 0 0.1817 0.003143 1.73 -BSA_min_23 582.199897766113 45.55 1.574 5.864 0 0.2932 0 0 0.1814 0.002786 1.536 -BSA_min_23 583.199897766113 45.61 1.572 5.9 0 0.295 0 0 0.181 0.002429 1.342 -BSA_min_23 584.199897766113 45.67 1.57 5.936 0 0.2968 0 0 0.1806 0.002071 1.147 -BSA_min_23 585.199897766113 45.73 1.567 5.971 0 0.2986 0 0 0.1803 0.001714 0.9509 -BSA_min_23 586.199897766113 45.78 1.565 6.007 0 0.3004 0 0 0.1799 0.001357 0.7543 -BSA_min_23 587.199897766113 45.84 1.563 6.043 0 0.3021 0 0 0.1796 0.001 0.5569 -BSA_min_23 588.199897766113 45.9 1.561 6.079 0 0.3039 0 0 0.1792 0.0006429 0.3587 -BSA_min_23 589.199897766113 45.95 1.559 6.114 0 0.3057 0 0 0.1789 0.0002858 0.1598 -BSA_min_23 590.199897766113 46 1.557 6.146 0 0.3073 0 0 0.1791 0 0 -BSA_min_23 591.199897766113 46.03 1.556 6.16 0 0.308 0 0 0.1816 0 0 -BSA_min_23 592.199897766113 46.05 1.555 6.174 0 0.3087 0 0 0.1841 0 0 -BSA_min_23 593.199897766113 46.07 1.554 6.189 0 0.3094 0 0 0.1866 0 0 -BSA_min_23 594.199897766113 46.09 1.553 6.203 0 0.3101 0 0 0.1891 0 0 -BSA_min_23 595.199897766113 46.11 1.552 6.217 0 0.3109 0 0 0.1916 0 0 -BSA_min_23 596.199897766113 46.13 1.551 6.231 0 0.3116 0 0 0.1941 0 0 -BSA_min_23 597.199897766113 46.15 1.549 6.246 0 0.3123 0 0 0.1966 0 0 -BSA_min_23 598.199897766113 46.18 1.548 6.26 0 0.313 0 0 0.1991 0 0 -BSA_min_23 599.199897766113 46.2 1.547 6.274 0 0.3137 0 0 0.2016 0 0 -BSA_min_23 600.199897766113 46.22 1.546 6.289 0 0.3144 0 0 0.2041 0 0 -BSA_min_23 601.199897766113 46.24 1.545 6.303 0 0.3151 0 0 0.2066 0 0 -BSA_min_23 602.199897766113 46.26 1.544 6.317 0 0.3159 0 0 0.2091 0 0 -BSA_min_23 603.199897766113 46.28 1.543 6.331 0 0.3166 0 0 0.2116 0 0 -BSA_min_23 604.199897766113 46.3 1.542 6.346 0 0.3173 0 0 0.2141 0 0 -BSA_min_23 605.199897766113 46.33 1.541 6.36 0 0.318 0 0 0.2166 0 0 -BSA_min_23 606.199897766113 46.35 1.54 6.374 0 0.3187 0 0 0.2191 0 0 -BSA_min_23 607.199897766113 46.37 1.539 6.389 0 0.3194 0 0 0.2216 0 0 -BSA_min_23 608.199897766113 46.39 1.538 6.403 0 0.3201 0 0 0.2241 0 0 -BSA_min_23 609.199897766113 46.41 1.537 6.417 0 0.3209 0 0 0.2266 0 0 -BSA_min_23 610.199897766113 46.41 1.535 6.424 0 0.3212 0 0 0.2286 0 0 -BSA_min_23 611.199897766113 46.29 1.53 6.403 0 0.3201 0 0 0.2286 0 0 -BSA_min_23 612.199897766113 46.18 1.526 6.381 0 0.3191 0 0 0.2286 0 0 -BSA_min_23 613.199897766113 46.06 1.521 6.36 0 0.318 0 0 0.2286 0 0 -BSA_min_23 614.199897766113 45.95 1.516 6.339 0 0.3169 0 0 0.2286 0 0 -BSA_min_23 615.199897766113 45.83 1.512 6.317 0 0.3159 0 0 0.2286 0 0 -BSA_min_23 616.199897766113 45.72 1.507 6.296 0 0.3148 0 0 0.2286 0 0 -BSA_min_23 617.199897766113 45.61 1.502 6.274 0 0.3137 0 0 0.2286 0 0 -BSA_min_23 618.199897766113 45.49 1.498 6.253 0 0.3126 0 0 0.2286 0 0 -BSA_min_23 619.199897766113 45.38 1.493 6.231 0 0.3116 0 0 0.2286 0 0 -BSA_min_23 620.199897766113 45.26 1.488 6.21 0 0.3105 0 0 0.2286 0 0 -BSA_min_23 621.199897766113 45.15 1.484 6.189 0 0.3094 0 0 0.2286 0 0 -BSA_min_23 622.199897766113 45.03 1.479 6.167 0 0.3084 0 0 0.2286 0 0 -BSA_min_23 623.199897766113 44.92 1.474 6.146 0 0.3073 0 0 0.2286 0 0 -BSA_min_23 624.199897766113 44.81 1.47 6.124 0 0.3062 0 0 0.2286 0 0 -BSA_min_23 625.199897766113 44.69 1.465 6.103 0 0.3051 0 0 0.2286 0 0 -BSA_min_23 626.199897766113 44.58 1.461 6.081 0 0.3041 0 0 0.2286 0 0 -BSA_min_23 627.199897766113 44.46 1.456 6.06 0 0.303 0 0 0.2286 0 0 -BSA_min_23 628.199897766113 44.35 1.451 6.039 0 0.3019 0 0 0.2286 0 0 -BSA_min_23 629.199897766113 44.23 1.447 6.017 0 0.3009 0 0 0.2286 0 0 -BSA_min_23 630.199897766113 44.15 1.443 6.007 0 0.3004 0 0 0.2287 0 0 -BSA_min_23 631.199897766113 44.21 1.441 6.043 0 0.3021 0 0 0.2294 0 0 -BSA_min_23 632.199897766113 44.27 1.44 6.079 0 0.3039 0 0 0.2301 0 0 -BSA_min_23 633.199897766113 44.33 1.438 6.114 0 0.3057 0 0 0.2309 0 0 -BSA_min_23 634.199897766113 44.38 1.437 6.15 0 0.3075 0 0 0.2316 0 0 -BSA_min_23 635.199897766113 44.44 1.435 6.186 0 0.3093 0 0 0.2323 0 0 -BSA_min_23 636.199897766113 44.5 1.434 6.221 0 0.3111 0 0 0.233 0 0 -BSA_min_23 637.199897766113 44.55 1.433 6.257 0 0.3129 0 0 0.2337 0 0 -BSA_min_23 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--- a/test-data/01/combined/txt/mzTab.mzTab Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/01/combined/txt/mzTab.mzTab Mon Jun 19 17:02:17 2023 +0000 @@ -3,7 +3,7 @@ MTD mzTab-type Identification MTD title null MTD description null -MTD software[1] [MS, MS:1001583, MaxQuant,1.6.17.0] +MTD software[1] [MS, MS:1001583, MaxQuant,2.0.3.0] COM [, CHEMMOD:57.0214637236, Carbamidomethyl (C),] MTD fixed_mod[1] [, , CHEMMOD:57.0214637236,] MTD fixed_mod[1]-site C @@ -17,26 +17,26 @@ 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, , ,] -MTD ms_run[1]-location file:///tmp/tmp9jbmb6lc/job_working_directory/000/3/working/BSA_min_23.mzXML +MTD ms_run[1]-location file:///tmp/tmphsgikyer/job_working_directory/000/3/working/BSA_min_23.mzXML MTD ms_run[1]-id_format [MS, , ,] PRH accession description taxid species database database_version search_engine best_search_engine_score[1] search_engine_score[1]_ms_run[1] num_psms_ms_run[1] num_peptides_distinct_ms_run[1] num_peptides_unique_ms_run[1] ambiguity_members modifications protein_coverage -PRT CON__P02769 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 6.33205607832812 null null null null CON__P02769, bsa, CON__P02768-1 null 0.012 -PRT CON__ENSEMBL:ENSBTAP00000001528 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 5.93746772688895 null null null null CON__ENSEMBL:ENSBTAP00000001528 null 0.008 -PRT CON__ENSEMBL:ENSBTAP00000016046 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 5.97677849538172 null null null null CON__ENSEMBL:ENSBTAP00000016046 null 0.01 -PRT CON__ENSEMBL:ENSBTAP00000018574 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 5.95544937626172 null null null null CON__ENSEMBL:ENSBTAP00000018574 null 0.016 -PRT CON__Q03247 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 5.93746772688895 null null null null CON__Q03247 null 0.025 -PRT CON__Q14CN4-1 null null null /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002337, Andromeda, 1.6.17.0] 6.1237531147968 null null null null CON__Q14CN4-1, CON__Q3SY84, CON__Q9R0H5 null 0.016 +PRT CON__P02769 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 6.33205607832812 null null null null CON__P02769, bsa, CON__P02768-1 null 0.012 +PRT CON__ENSEMBL:ENSBTAP00000001528 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 5.93746772688895 null null null null CON__ENSEMBL:ENSBTAP00000001528 null 0.008 +PRT CON__ENSEMBL:ENSBTAP00000016046 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 5.97677849538172 null null null null CON__ENSEMBL:ENSBTAP00000016046 null 0.01 +PRT CON__ENSEMBL:ENSBTAP00000018574 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 5.95544937626172 null null null null CON__ENSEMBL:ENSBTAP00000018574 null 0.016 +PRT CON__Q03247 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 5.93746772688895 null null null null CON__Q03247 null 0.025 +PRT CON__Q14CN4-1 null null null /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002337, Andromeda, 2.0.3.0] 6.1237531147968 null null null null CON__Q14CN4-1, CON__Q3SY84, CON__Q9R0H5 null 0.016 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 DSFDIIK 1 CON__ENSEMBL:ENSBTAP00000016046 1 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.010549248059121 null 0.570428333333333 2 419.2213 419.2213 ms_run[1]:scan=96 R R 646 652 96 0 -PSM LLESEECR 2 CON__Q14CN4-1 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 -PSM LLESEECR 2 CON__Q3SY84 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 -PSM LLESEECR 2 CON__Q9R0H5 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 -PSM LVTDLTK 3 CON__P02769 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 -PSM LVTDLTK 3 bsa 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 -PSM LVTDLTK 3 CON__P02768-1 0 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 -PSM QLELEKQLEK 4 CON__ENSEMBL:ENSBTAP00000001528 1 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.0115486780155693 null 0.570428333333333 3 419.9065 419.9065 ms_run[1]:scan=96 R Q 408 417 96 0 -PSM SLSAIRER 5 CON__Q03247 1 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.0115486780155693 null 0.0965533333333333 2 466.2696 466.2696 ms_run[1]:scan=17 R F 190 197 17 0 -PSM TLGPWGQR 6 CON__ENSEMBL:ENSBTAP00000018574 1 /tmp/tmp9jbmb6lc/files/7/5/d/dataset_75d9a22a-c00d-4c98-b445-0f54e57ec138.dat; null [MS, MS:1002338, Andromeda:score, 1.6.17.0] 0 0.0110802771561295 null 0.425933333333333 2 457.746 457.7458 ms_run[1]:scan=72 R D 20 27 72 0 +PSM DSFDIIK 1 CON__ENSEMBL:ENSBTAP00000016046 1 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.010549248059121 null 0.570428333333333 2 419.2213 419.2213 ms_run[1]:scan=96 R R 646 652 96 0 +PSM LLESEECR 2 CON__Q14CN4-1 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 +PSM LLESEECR 2 CON__Q3SY84 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 +PSM LLESEECR 2 CON__Q9R0H5 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 1.63126590808724 0.00752050293704335 null 0.509571666666667 2 518.2382 518.2424 ms_run[1]:scan=86 K M 430 437 86 0 +PSM LVTDLTK 3 CON__P02769 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 +PSM LVTDLTK 3 bsa 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 +PSM LVTDLTK 3 CON__P02768-1 0 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.00465525978542915 null 0.0100133333333333 2 395.2393 395.2395 ms_run[1]:scan=2 K V 257 263 2 0 +PSM QLELEKQLEK 4 CON__ENSEMBL:ENSBTAP00000001528 1 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.0115486780155693 null 0.570428333333333 3 419.9065 419.9065 ms_run[1]:scan=96 R Q 408 417 96 0 +PSM SLSAIRER 5 CON__Q03247 1 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.0115486780155693 null 0.0965533333333333 2 466.2696 466.2696 ms_run[1]:scan=17 R F 190 197 17 0 +PSM TLGPWGQR 6 CON__ENSEMBL:ENSBTAP00000018574 1 /tmp/tmphsgikyer/files/9/e/a/dataset_9ea3021f-0686-4675-87e9-a4e4f55afbd2.dat; null [MS, MS:1002338, Andromeda:score, 2.0.3.0] 0 0.0110802771561295 null 0.425933333333333 2 457.746 457.7458 ms_run[1]:scan=72 R D 20 27 72 0
--- a/test-data/01/combined/txt/parameters.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/01/combined/txt/parameters.txt Mon Jun 19 17:02:17 2023 +0000 @@ -46,8 +46,9 @@ Write allPeptides table True Write mzRange table True Write DIA fragments table False +Write DIA fragments quant table False Write pasefMsmsScans table True -Write accumulatedPasefMsmsScans table False +Write accumulatedMsmsScans table True Max. peptide mass [Da] 4600 Min. peptide length for unspecific search 8 Max. peptide length for unspecific search 25
--- a/test-data/01/combined/txt/peptides.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +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 Experiment BSA_min_23.mzXML Intensity Intensity BSA_min_23.mzXML Reverse Potential contaminant id Protein group IDs Mod. peptide IDs Evidence IDs MS/MS IDs Best MS/MS Oxidation (M) site IDs Taxonomy IDs MS/MS Count -DSFDIIK NHADIIFDITDGNLRDSFDIIKRYMDGMTV DITDGNLRDSFDIIKRYMDGMTVGVVRQVR R D S I K R 0 0 0 2 0 0 0 0 0 2 0 1 0 1 0 1 0 0 0 0 0 0 7 0 836.42798 CON__ENSEMBL:ENSBTAP00000016046 CON__ENSEMBL:ENSBTAP00000016046 646 652 yes yes 2 0.010549 0 1 769840 769840 + 0 1 0 0 0 0 1 -LLESEECR SLKLALDMEIATYRKLLESEECRMSGEYPN EIATYRKLLESEECRMSGEYPNSVSISVIS K L L C R M 0 1 0 0 1 0 3 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 8 0 1034.4703 CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 CON__Q14CN4-1 430 437 yes no 2 0.0075205 1.6313 1 0 0 + 1 5 1 1 1 1 1 -LVTDLTK LSQKFPKAEFVEVTKLVTDLTKVHKECCHG AEFVEVTKLVTDLTKVHKECCHGDLLECAD K L V T K V 0 0 0 1 0 0 0 0 0 0 2 1 0 0 0 0 2 0 0 1 0 0 7 0 788.46437 bsa;CON__P02769;CON__P02768-1 bsa 257 263 yes no 2 0.0046553 0 1 0 0 + 2 3 2 2 2 2 1 -QLELEKQLEK QERKERERQEQERKRQLELEKQLEKQRELE QERKRQLELEKQLEKQRELERQREEERRKE R Q L E K Q 0 0 0 0 0 2 3 0 0 0 3 2 0 0 0 0 0 0 0 0 0 0 10 1 1256.6976 CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 408 417 yes yes 3 0.011549 0 1 57896 57896 + 3 0 3 3 3 3 0 -SLSAIRER RLAVYQAGASEGAERSLSAIRERFGPLVEQ ASEGAERSLSAIRERFGPLVEQGQSRAATL R S L E R F 1 2 0 0 0 0 1 0 0 1 1 0 0 0 0 2 0 0 0 0 0 0 8 1 930.52468 CON__Q03247 CON__Q03247 190 197 yes yes 2 0.011549 0 1 33623 33623 + 4 4 4 4 4 4 0 -TLGPWGQR LRPLLLALLLASACRTLGPWGQRDDGGGEP LLASACRTLGPWGQRDDGGGEPESMEPRWG R T L Q R D 0 1 0 0 0 1 0 2 0 0 1 0 0 0 1 0 1 1 0 0 0 0 8 0 913.477 CON__ENSEMBL:ENSBTAP00000018574 CON__ENSEMBL:ENSBTAP00000018574 20 27 yes yes 2 0.01108 0 1 62116 62116 + 5 2 5 5 5 5 1
--- a/test-data/01/combined/txt/proteinGroups.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +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_23.mzXML Razor + unique peptides BSA_min_23.mzXML Unique peptides BSA_min_23.mzXML Sequence coverage [%] Unique + razor sequence coverage [%] Unique sequence coverage [%] Mol. weight [kDa] Sequence length Sequence lengths Q-value Score Sequence coverage BSA_min_23.mzXML [%] Intensity Intensity BSA_min_23.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 Taxonomy IDs -CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 1 1 1 1 1 1 1 1 1 1 0.8 0.8 0.8 137.98 1222 1222 0 5.9375 0.8 57896 57896 0 + 0 3 True 3 3 3 3 -1 -CON__ENSEMBL:ENSBTAP00000016046 CON__ENSEMBL:ENSBTAP00000016046 1 1 1 1 1 1 1 1 1 1 1 1 1 77.456 706 706 0 5.9768 1 769840 769840 1 + 1 0 True 0 0 0 0 -1 -CON__ENSEMBL:ENSBTAP00000018574 CON__ENSEMBL:ENSBTAP00000018574 1 1 1 1 1 1 1 1 1 1 1.6 1.6 1.6 55.207 496 496 0 5.9554 1.6 62116 62116 1 + 2 5 True 5 5 5 5 -1 -bsa;CON__P02769;CON__P02768-1 bsa;CON__P02769;CON__P02768-1 1;1;1 1;1;1 1;1;1 bsa sp|P02769|ALBU_BOVIN Serum albumin OS=Bos taurus OX=9913 GN=ALB PE=1 SV=4;; 3 1 1 1 1 1 1 1.2 1.2 1.2 69.293 607 607;607;609 0 6.3321 1.2 0 0 1 + 3 2 True 2 2 2 2 -1;-1;-1 -CON__Q03247 CON__Q03247 1 1 1 1 1 1 1 1 1 1 2.5 2.5 2.5 35.979 316 316 0 5.9375 2.5 33623 33623 0 + 4 4 True 4 4 4 4 -1 -CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 CON__Q14CN4-1;CON__Q3SY84;CON__Q9R0H5 1;1;1 1;1;1 1;1;1 ;; 3 1 1 1 1 1 1 1.6 1.6 1.6 55.877 511 511;523;524 0 6.1238 1.6 0 0 1 + 5 1 True 1 1 1 1 -1;-1;-1
--- a/test-data/01/combined/txt/summary.txt Tue Jan 31 18:14:40 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ -Raw file Experiment 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_23 BSA_min_23.mzXML Trypsin/P Specific False Oxidation (M) Carbamidomethyl (C) False False 1 1 Standard 19 81 0 112 50 0 62 4 2 0 2 3.6 4 0 3.2 6 1200 57 4.8 4 7 158 38 34 24 27 10 26 + 0.40179 0.41895 0.17349 0.17902 -Total 19 81 0 112 50 0 62 4 2 0 2 3.6 4 0 3.2 6 1200 158 38 34 24 27 10 26 0.40179 0.41895 0.17349 0.17902
--- a/test-data/01/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/01/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>True</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -258,9 +277,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -277,6 +303,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -323,6 +350,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -332,7 +365,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -349,7 +382,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -366,8 +399,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -383,7 +416,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/02/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/02/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>randomize</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>False</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>True</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -157,6 +171,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -280,9 +299,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -299,6 +325,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -345,6 +372,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> <parameterGroup> <msInstrument>0</msInstrument> @@ -482,9 +515,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -501,6 +541,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -547,6 +588,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -556,7 +603,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -573,7 +620,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -590,8 +637,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -607,7 +654,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/03/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/03/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> - <numThreads>2</numThreads> - <batchSize>1</batchSize> + <numThreads>1</numThreads> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -258,9 +277,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -277,6 +303,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -298,7 +325,7 @@ <centroidPosition>0</centroidPosition> <diaQuantMethod>7</diaQuantMethod> <diaFeatureQuantMethod>2</diaFeatureQuantMethod> - <lfqNormType>0</lfqNormType> + <lfqNormType>1</lfqNormType> <diaTopNForQuant>10</diaTopNForQuant> <diaMinMsmsIntensityForQuant>0</diaMinMsmsIntensityForQuant> <diaTopMsmsIntensityQuantileForQuant>0.85</diaTopMsmsIntensityQuantileForQuant> @@ -323,6 +350,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -332,7 +365,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -349,7 +382,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -366,8 +399,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -383,7 +416,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/04/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/04/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -157,6 +171,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -265,9 +284,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -284,6 +310,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -330,6 +357,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -339,7 +372,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -356,7 +389,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -373,8 +406,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -390,7 +423,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/05/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/05/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> - <numThreads>2</numThreads> - <batchSize>1</batchSize> + <numThreads>1</numThreads> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -258,9 +277,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -277,6 +303,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -323,6 +350,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -332,7 +365,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -349,7 +382,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -366,8 +399,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -383,7 +416,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/06/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/06/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>randomize</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>False</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>True</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> - <numThreads>2</numThreads> - <batchSize>1</batchSize> + <numThreads>1</numThreads> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -157,6 +171,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -280,9 +299,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -299,6 +325,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -345,6 +372,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> <parameterGroup> <msInstrument>0</msInstrument> @@ -482,9 +515,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -501,6 +541,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -547,6 +588,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -556,7 +603,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -573,7 +620,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -590,8 +637,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -607,7 +654,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/07/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/07/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> - <numThreads>2</numThreads> - <batchSize>1</batchSize> + <numThreads>1</numThreads> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -346,9 +365,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -365,6 +391,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -411,6 +438,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -420,7 +453,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -437,7 +470,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -454,8 +487,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -471,7 +504,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/08/combined/txt/proteinGroups.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/08/combined/txt/proteinGroups.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,7 +1,7 @@ -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 tmt_data.mzXML Razor + unique peptides tmt_data.mzXML Unique peptides tmt_data.mzXML Sequence coverage [%] Unique + razor sequence coverage [%] Unique sequence coverage [%] Mol. weight [kDa] Sequence length Sequence lengths Q-value Score Reporter intensity corrected 1 tmt_data.mzXML Reporter intensity corrected 2 tmt_data.mzXML Reporter intensity corrected 3 tmt_data.mzXML Reporter intensity corrected 4 tmt_data.mzXML Reporter intensity corrected 5 tmt_data.mzXML Reporter intensity corrected 6 tmt_data.mzXML Reporter intensity corrected 7 tmt_data.mzXML Reporter intensity corrected 8 tmt_data.mzXML Reporter intensity corrected 9 tmt_data.mzXML Reporter intensity corrected 10 tmt_data.mzXML Reporter intensity corrected 11 tmt_data.mzXML Reporter intensity corrected 12 tmt_data.mzXML Reporter intensity corrected 13 tmt_data.mzXML Reporter intensity corrected 14 tmt_data.mzXML Reporter intensity corrected 15 tmt_data.mzXML Reporter intensity corrected 16 tmt_data.mzXML Reporter intensity 1 tmt_data.mzXML Reporter intensity 2 tmt_data.mzXML Reporter intensity 3 tmt_data.mzXML Reporter intensity 4 tmt_data.mzXML Reporter intensity 5 tmt_data.mzXML Reporter intensity 6 tmt_data.mzXML Reporter intensity 7 tmt_data.mzXML Reporter intensity 8 tmt_data.mzXML Reporter intensity 9 tmt_data.mzXML Reporter intensity 10 tmt_data.mzXML Reporter intensity 11 tmt_data.mzXML Reporter intensity 12 tmt_data.mzXML Reporter intensity 13 tmt_data.mzXML Reporter intensity 14 tmt_data.mzXML Reporter intensity 15 tmt_data.mzXML Reporter intensity 16 tmt_data.mzXML Reporter intensity count 1 tmt_data.mzXML Reporter intensity count 2 tmt_data.mzXML Reporter intensity count 3 tmt_data.mzXML Reporter intensity count 4 tmt_data.mzXML Reporter intensity count 5 tmt_data.mzXML Reporter intensity count 6 tmt_data.mzXML Reporter intensity count 7 tmt_data.mzXML Reporter intensity count 8 tmt_data.mzXML Reporter intensity count 9 tmt_data.mzXML Reporter intensity count 10 tmt_data.mzXML Reporter intensity count 11 tmt_data.mzXML Reporter intensity count 12 tmt_data.mzXML Reporter intensity count 13 tmt_data.mzXML Reporter intensity count 14 tmt_data.mzXML Reporter intensity count 15 tmt_data.mzXML Reporter intensity count 16 tmt_data.mzXML Sequence coverage tmt_data.mzXML [%] Intensity Intensity tmt_data.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 Taxonomy IDs -CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 1 1 1 1 1 1 1 1 1 1 0.8 0.8 0.8 137.98 1222 1222 0 6 0 0 5121.2 220760 202180 225830 200210 259320 246570 233570 148280 4478.8 0 0 0 0 0 0 5121.2 220760 202180 225830 200210 259320 246570 233570 148280 4478.8 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0.8 99228000 99228000 1 + 0 2 True 2 2 2 2 -1 -sp|A6NKP2|D42E2_HUMAN sp|A6NKP2|D42E2_HUMAN 1 1 1 sp|A6NKP2|D42E2_HUMAN Putative short-chain dehydrogenase/reductase family 42E member 2 OS=Homo sapiens OX=9606 GN=SDR42E2 PE=3 SV=3 1 1 1 1 1 1 1 2.6 2.6 2.6 46.869 422 422 0 6 0 3941.4 4062.3 178440 117220 94899 131440 159880 91982 74974 76646 3167.4 940.58 0 0 0 0 3941.4 4062.3 178440 117220 94899 131440 159880 91982 74974 76646 3167.4 940.58 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 2.6 43797000 43797000 1 1 5 True 5 5 5 5 -1 -sp|Q32M88|PGGHG_HUMAN sp|Q32M88|PGGHG_HUMAN 1 1 1 sp|Q32M88|PGGHG_HUMAN Protein-glucosylgalactosylhydroxylysine glucosidase OS=Homo sapiens OX=9606 GN=PGGHG PE=1 SV=2 1 1 1 1 1 1 1 0.9 0.9 0.9 80.654 737 737 0 6 0 0 4057.5 92629 91851 99927 106520 117440 118770 118100 124330 3555.6 2741.6 0 0 0 0 0 4057.5 92629 91851 99927 106520 117440 118770 118100 124330 3555.6 2741.6 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0.9 11999000 11999000 1 2 1 True 1 1 1 1 -1 -sp|Q8IXT5|RB12B_HUMAN sp|Q8IXT5|RB12B_HUMAN 1 1 1 sp|Q8IXT5|RB12B_HUMAN RNA-binding protein 12B OS=Homo sapiens OX=9606 GN=RBM12B PE=1 SV=2 1 1 1 1 1 1 1 0.7 0.7 0.7 118.1 1001 1001 0 6 0 0 2539.1 96839 103090 105560 92520 63071 68162 70636 42876 0 0 0 0 0 0 0 2539.1 96839 103090 105560 92520 63071 68162 70636 42876 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0.7 53433000 53433000 1 3 0 True 0 0 0 0 -1 -sp|Q8N782|ZN525_HUMAN sp|Q8N782|ZN525_HUMAN 1 1 1 sp|Q8N782|ZN525_HUMAN Zinc finger protein 525 OS=Homo sapiens OX=9606 GN=ZNF525 PE=2 SV=2 1 1 1 1 1 1 1 4.6 4.6 4.6 23.07 197 197 0 6 0 1694.6 6271.6 277230 244210 164300 288610 344230 225420 253930 201720 11497 6283.4 0 0 0 0 1694.6 6271.6 277230 244210 164300 288610 344230 225420 253930 201720 11497 6283.4 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 4.6 365510000 365510000 1 4 4 True 4 4 4 4 -1 -sp|Q9UBQ7|GRHPR_HUMAN sp|Q9UBQ7|GRHPR_HUMAN 1 1 1 sp|Q9UBQ7|GRHPR_HUMAN Glyoxylate reductase/hydroxypyruvate reductase OS=Homo sapiens OX=9606 GN=GRHPR PE=1 SV=1 1 1 1 1 1 1 1 2.4 2.4 2.4 35.668 328 328 0 6 0 0 4516.6 233890 211220 199740 210150 244750 222310 227650 177190 5951.5 4942.8 0 0 0 0 0 4516.6 233890 211220 199740 210150 244750 222310 227650 177190 5951.5 4942.8 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 2.4 30472000 30472000 1 5 3 True 3 3 3 3 -1 +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 tmt_data.mzXML Razor + unique peptides tmt_data.mzXML Unique peptides tmt_data.mzXML Sequence coverage [%] Unique + razor sequence coverage [%] Unique sequence coverage [%] Mol. weight [kDa] Sequence length Sequence lengths Q-value Score Reporter intensity corrected 1 tmt_data.mzXML Reporter intensity corrected 2 tmt_data.mzXML Reporter intensity corrected 3 tmt_data.mzXML Reporter intensity corrected 4 tmt_data.mzXML Reporter intensity corrected 5 tmt_data.mzXML Reporter intensity corrected 6 tmt_data.mzXML Reporter intensity corrected 7 tmt_data.mzXML Reporter intensity corrected 8 tmt_data.mzXML Reporter intensity corrected 9 tmt_data.mzXML Reporter intensity corrected 10 tmt_data.mzXML Reporter intensity corrected 11 tmt_data.mzXML Reporter intensity corrected 12 tmt_data.mzXML Reporter intensity corrected 13 tmt_data.mzXML Reporter intensity corrected 14 tmt_data.mzXML Reporter intensity corrected 15 tmt_data.mzXML Reporter intensity corrected 16 tmt_data.mzXML Reporter intensity 1 tmt_data.mzXML Reporter intensity 2 tmt_data.mzXML Reporter intensity 3 tmt_data.mzXML Reporter intensity 4 tmt_data.mzXML Reporter intensity 5 tmt_data.mzXML Reporter intensity 6 tmt_data.mzXML Reporter intensity 7 tmt_data.mzXML Reporter intensity 8 tmt_data.mzXML Reporter intensity 9 tmt_data.mzXML Reporter intensity 10 tmt_data.mzXML Reporter intensity 11 tmt_data.mzXML Reporter intensity 12 tmt_data.mzXML Reporter intensity 13 tmt_data.mzXML Reporter intensity 14 tmt_data.mzXML Reporter intensity 15 tmt_data.mzXML Reporter intensity 16 tmt_data.mzXML Reporter intensity count 1 tmt_data.mzXML Reporter intensity count 2 tmt_data.mzXML Reporter intensity count 3 tmt_data.mzXML Reporter intensity count 4 tmt_data.mzXML Reporter intensity count 5 tmt_data.mzXML Reporter intensity count 6 tmt_data.mzXML Reporter intensity count 7 tmt_data.mzXML Reporter intensity count 8 tmt_data.mzXML Reporter intensity count 9 tmt_data.mzXML Reporter intensity count 10 tmt_data.mzXML Reporter intensity count 11 tmt_data.mzXML Reporter intensity count 12 tmt_data.mzXML Reporter intensity count 13 tmt_data.mzXML Reporter intensity count 14 tmt_data.mzXML Reporter intensity count 15 tmt_data.mzXML Reporter intensity count 16 tmt_data.mzXML Sequence coverage tmt_data.mzXML [%] Intensity Intensity tmt_data.mzXML MS/MS count Peptide sequences 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 Taxonomy IDs +CON__ENSEMBL:ENSBTAP00000001528 CON__ENSEMBL:ENSBTAP00000001528 1 1 1 1 1 1 1 1 1 1 0.8 0.8 0.8 137.98 1222 1222 0 6 0 0 5121.2 220760 202180 225830 200210 259320 246570 233570 148280 4478.8 0 0 0 0 0 0 5121.2 220760 202180 225830 200210 259320 246570 233570 148280 4478.8 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0.8 99228000 99228000 1 DSEGSGTAGK + 0 2 True 2 2 2 2 -1 +sp|A6NKP2|D42E2_HUMAN sp|A6NKP2|D42E2_HUMAN 1 1 1 sp|A6NKP2|D42E2_HUMAN Putative short-chain dehydrogenase/reductase family 42E member 2 OS=Homo sapiens OX=9606 GN=SDR42E2 PE=3 SV=3 1 1 1 1 1 1 1 2.6 2.6 2.6 46.869 422 422 0 6 0 3941.4 4062.3 178440 117220 94899 131440 159880 91982 74974 76646 3167.4 940.58 0 0 0 0 3941.4 4062.3 178440 117220 94899 131440 159880 91982 74974 76646 3167.4 940.58 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 2.6 43797000 43797000 1 PRGSTARTLLR 1 5 True 5 5 5 5 -1 +sp|Q32M88|PGGHG_HUMAN sp|Q32M88|PGGHG_HUMAN 1 1 1 sp|Q32M88|PGGHG_HUMAN Protein-glucosylgalactosylhydroxylysine glucosidase OS=Homo sapiens OX=9606 GN=PGGHG PE=1 SV=2 1 1 1 1 1 1 1 0.9 0.9 0.9 80.654 737 737 0 6 0 0 4057.5 92629 91851 99927 106520 117440 118770 118100 124330 3555.6 2741.6 0 0 0 0 0 4057.5 92629 91851 99927 106520 117440 118770 118100 124330 3555.6 2741.6 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0.9 11999000 11999000 1 ARGLLDR 2 1 True 1 1 1 1 -1 +sp|Q8IXT5|RB12B_HUMAN sp|Q8IXT5|RB12B_HUMAN 1 1 1 sp|Q8IXT5|RB12B_HUMAN RNA-binding protein 12B OS=Homo sapiens OX=9606 GN=RBM12B PE=1 SV=2 1 1 1 1 1 1 1 0.7 0.7 0.7 118.1 1001 1001 0 6 0 0 2539.1 96839 103090 105560 92520 63071 68162 70636 42876 0 0 0 0 0 0 0 2539.1 96839 103090 105560 92520 63071 68162 70636 42876 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0.7 53433000 53433000 1 AERLNRR 3 0 True 0 0 0 0 -1 +sp|Q8N782|ZN525_HUMAN sp|Q8N782|ZN525_HUMAN 1 1 1 sp|Q8N782|ZN525_HUMAN Zinc finger protein 525 OS=Homo sapiens OX=9606 GN=ZNF525 PE=2 SV=2 1 1 1 1 1 1 1 4.6 4.6 4.6 23.07 197 197 0 6 0 1694.6 6271.6 277230 244210 164300 288610 344230 225420 253930 201720 11497 6283.4 0 0 0 0 1694.6 6271.6 277230 244210 164300 288610 344230 225420 253930 201720 11497 6283.4 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 4.6 365510000 365510000 1 LHSGEKPCK 4 4 True 4 4 4 4 -1 +sp|Q9UBQ7|GRHPR_HUMAN sp|Q9UBQ7|GRHPR_HUMAN 1 1 1 sp|Q9UBQ7|GRHPR_HUMAN Glyoxylate reductase/hydroxypyruvate reductase OS=Homo sapiens OX=9606 GN=GRHPR PE=1 SV=1 1 1 1 1 1 1 1 2.4 2.4 2.4 35.668 328 328 0 6 0 0 4516.6 233890 211220 199740 210150 244750 222310 227650 177190 5951.5 4942.8 0 0 0 0 0 4516.6 233890 211220 199740 210150 244750 222310 227650 177190 5951.5 4942.8 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 2.4 30472000 30472000 1 IGQAIARR 5 3 True 3 3 3 3 -1
--- a/test-data/08/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/08/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -134,7 +148,7 @@ <string>/tmp/tmpd7w978vs/job_working_directory/000/3/working/tmt16_ori.mzXML</string> </filePaths> <experiments> - <string>tmt16_ori.mzXML</string> + <string>tmt_data.mzXML</string> </experiments> <fractions> <short>32767</short> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -400,9 +419,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -419,6 +445,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -465,6 +492,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -474,7 +507,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -491,7 +524,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -508,8 +541,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -525,7 +558,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/09/combined/txt/msmsScans.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/09/combined/txt/msmsScans.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,9 +1,9 @@ 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 Experiment Reporter intensity corrected 1 Reporter intensity corrected 2 Reporter intensity corrected 3 Reporter intensity corrected 4 Reporter intensity corrected 5 Reporter intensity corrected 6 Reporter intensity corrected 7 Reporter intensity corrected 8 Reporter intensity corrected 9 Reporter intensity corrected 10 Reporter intensity corrected 11 Reporter intensity corrected 12 Reporter intensity corrected 13 Reporter intensity corrected 14 Reporter intensity corrected 15 Reporter intensity corrected 16 Reporter intensity corrected 17 Reporter intensity corrected 18 Reporter intensity 1 Reporter intensity 2 Reporter intensity 3 Reporter intensity 4 Reporter intensity 5 Reporter intensity 6 Reporter intensity 7 Reporter intensity 8 Reporter intensity 9 Reporter intensity 10 Reporter intensity 11 Reporter intensity 12 Reporter intensity 13 Reporter intensity 14 Reporter intensity 15 Reporter intensity 16 Reporter intensity 17 Reporter intensity 18 Reporter PIF Reporter fraction Intens Comp Factor CTCD Comp RawOvFtT AGC Fill Scan index MS scan index MS scan number -tmt_data_18 4 0.022647 -1 1555.1 35 0 429.62 -1 - -1 0 19 496.5587 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 0 2 3 -tmt_data_18 6 0.028164 -1 306.22 35 0 210 -1 - -1 0 3 562.254 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 1 3 5 -tmt_data_18 7 0.030756 -1 76712 0 0 6269.6 -1 - -1 0 84 1 NaN 0 PEAK CID FTMS NaN NaN NaN -1 NaN NaN 0 NaN 2 NaN NaN tmt_data_18.mzXML 437.7 465.76 538.68 473.42 0 662.1 803.52 0 1148.3 592.81 894.98 1139.6 977.11 1107.6 934.33 696.59 576.46 1213.5 437.7 465.76 538.68 473.42 0 662.1 803.52 0 1148.3 592.81 894.98 1139.6 977.11 1107.6 934.33 696.59 576.46 1213.5 NaN NaN NaN 0 2 3 5 -tmt_data_18 10 0.043625 -1 374.34 35 0 119.96 -1 - + -1 GANDSMMM 8 7 604.7506 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 3 Oxidation (M) _GANDSM(Oxidation (M))M(Oxidation (M))M(Oxidation (M))_ REV__sp|Q8N7M0|DYLT5_HUMAN 0 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 3 5 9 -tmt_data_18 14 0.05893 -1 417.62 35 0 66.299 -1 - -1 0 10 553.2144 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 4 8 13 -tmt_data_18 39 0.17826 -1 136.05 35 0 61.009 -1 - + -1 QEMEPTR 7 3 404.2059 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Oxidation (M) _QEM(Oxidation (M))EPTR_ REV__sp|O15457|MSH4_HUMAN 4.59465663460819 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 5 32 38 -tmt_data_18 155 0.75055 -1 211.81 35 0 69.087 -1 - -1 PGTSGWDSCR 10 6 457.2214 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Unmodified _PGTSGWDSCR_ CON__Q6KB66-1 0 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 6 147 154 -tmt_data_18 162 0.781 -1 239.53 35 0 62.874 -1 - + -1 MRLQIEQR 8 6 459.9375 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Unmodified _MRLQIEQR_ REV__sp|Q8ND30|LIPB2_HUMAN 4.96526132859811 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 7 153 161 +tmt_data_18 4 0.022647 -1 1555.1 35 0 429.62 -1 -1 0 19 496.5587 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 0 2 3 +tmt_data_18 6 0.028164 -1 306.22 35 0 210 -1 -1 0 3 562.254 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 1 3 5 +tmt_data_18 7 0.030756 -1 76712 0 0 6269.6 -1 -1 0 84 1 NaN 0 PEAK CID FTMS NaN NaN NaN -1 NaN NaN 0 NaN 2 NaN NaN tmt_data_18.mzXML 437.7 465.76 538.68 473.42 0 662.1 803.52 0 1148.3 592.81 894.98 1139.6 977.11 1107.6 934.33 696.59 576.46 1213.5 437.7 465.76 538.68 473.42 0 662.1 803.52 0 1148.3 592.81 894.98 1139.6 977.11 1107.6 934.33 696.59 576.46 1213.5 NaN NaN NaN 0 2 3 5 +tmt_data_18 10 0.043625 -1 374.34 35 0 119.96 -1 + -1 GANDSMMM 8 7 604.7506 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 3 Oxidation (M) _GANDSM(Oxidation (M))M(Oxidation (M))M(Oxidation (M))_ REV__sp|Q8N7M0|DYLT5_HUMAN 0 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 3 5 9 +tmt_data_18 14 0.05893 -1 417.62 35 0 66.299 -1 -1 0 10 553.2144 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 NaN NaN tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 4 8 13 +tmt_data_18 39 0.17826 -1 136.05 35 0 61.009 -1 + -1 QEMEPTR 7 3 404.2059 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Oxidation (M) _QEM(Oxidation (M))EPTR_ REV__sp|O15457|MSH4_HUMAN 4.59465663460819 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 5 32 38 +tmt_data_18 155 0.75055 -1 211.81 35 0 69.087 -1 -1 PGTSGWDSCR 10 6 457.2214 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Unmodified _PGTSGWDSCR_ CON__Q6KB66-1 0 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 6 147 154 +tmt_data_18 162 0.781 -1 239.53 35 0 62.874 -1 + -1 MRLQIEQR 8 6 459.9375 NaN 0 PEAK CID ITMS NaN NaN NaN -1 NaN NaN 0 NaN 1 Unmodified _MRLQIEQR_ REV__sp|Q8ND30|LIPB2_HUMAN 4.96526132859811 0.01 tmt_data_18.mzXML 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NaN NaN NaN 0 7 153 161
--- a/test-data/10/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/10/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -23,6 +23,7 @@ <separateLfq>False</separateLfq> <lfqStabilizeLargeRatios>True</lfqStabilizeLargeRatios> <lfqRequireMsms>True</lfqRequireMsms> + <lfqBayesQuant>False</lfqBayesQuant> <decoyMode>revert</decoyMode> <boxCarMode>all</boxCarMode> <includeContaminants>True</includeContaminants> @@ -55,9 +56,22 @@ <avalon>False</avalon> <nModColumns>3</nModColumns> <ibaqLogFit>False</ibaqLogFit> + <ibaqChargeNormalization>False</ibaqChargeNormalization> <razorProteinFdr>True</razorProteinFdr> <deNovoSequencing>False</deNovoSequencing> - <deNovoVarMods>True</deNovoVarMods> + <deNovoVarMods>False</deNovoVarMods> + <deNovoCompleteSequence>False</deNovoCompleteSequence> + <deNovoCalibratedMasses>False</deNovoCalibratedMasses> + <deNovoMaxIterations>0</deNovoMaxIterations> + <deNovoProteaseReward>0</deNovoProteaseReward> + <deNovoProteaseRewardTof>0</deNovoProteaseRewardTof> + <deNovoAgPenalty>0</deNovoAgPenalty> + <deNovoGgPenalty>0</deNovoGgPenalty> + <deNovoUseComplementScore>True</deNovoUseComplementScore> + <deNovoUseProteaseScore>True</deNovoUseProteaseScore> + <deNovoUseWaterLossScore>True</deNovoUseWaterLossScore> + <deNovoUseAmmoniaLossScore>True</deNovoUseAmmoniaLossScore> + <deNovoUseA2Score>True</deNovoUseA2Score> <massDifferenceSearch>False</massDifferenceSearch> <isotopeCalc>False</isotopeCalc> <writePeptidesForSpectrumFile/> @@ -97,11 +111,12 @@ <writeMsScansTable>False</writeMsScansTable> <writeMsmsScansTable>True</writeMsmsScansTable> <writePasefMsmsScansTable>True</writePasefMsmsScansTable> - <writeAccumulatedPasefMsmsScansTable>False</writeAccumulatedPasefMsmsScansTable> + <writeAccumulatedMsmsScansTable>True</writeAccumulatedMsmsScansTable> <writeMs3ScansTable>True</writeMs3ScansTable> <writeAllPeptidesTable>True</writeAllPeptidesTable> <writeMzRangeTable>True</writeMzRangeTable> <writeDiaFragmentTable>False</writeDiaFragmentTable> + <writeDiaFragmentQuantTable>False</writeDiaFragmentQuantTable> <writeMzTab>False</writeMzTab> <disableMd5>False</disableMd5> <cacheBinInds>True</cacheBinInds> @@ -112,10 +127,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>templateSession</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/> @@ -151,6 +165,11 @@ <intensPred>False</intensPred> <intensPredModelReTrain>False</intensPredModelReTrain> <lfqTopNPeptides>0</lfqTopNPeptides> + <diaJoinPrecChargesForLfq>False</diaJoinPrecChargesForLfq> + <diaFragChargesForQuant>1</diaFragChargesForQuant> + <timsRearrangeSpectra>False</timsRearrangeSpectra> + <gridSpacing>0.5</gridSpacing> + <proteinGroupingFile/> <parameterGroups> <parameterGroup> <msInstrument>0</msInstrument> @@ -258,9 +277,16 @@ <timsCollapseMsms>True</timsCollapseMsms> <crossLinkingType>0</crossLinkingType> <crossLinker/> - <minMatchXl>0</minMatchXl> + <minMatchXl>3</minMatchXl> <minPairedPepLenXl>6</minPairedPepLenXl> + <minScore_Dipeptide>40</minScore_Dipeptide> + <minScore_Monopeptide>0</minScore_Monopeptide> + <minScore_PartialCross>10</minScore_PartialCross> <crosslinkOnlyIntraProtein>False</crosslinkOnlyIntraProtein> + <crosslinkIntensityBasedPrecursor>True</crosslinkIntensityBasedPrecursor> + <isHybridPrecDetermination>False</isHybridPrecDetermination> + <topXcross>3</topXcross> + <doesSeparateInterIntraProteinCross>False</doesSeparateInterIntraProteinCross> <crosslinkMaxMonoUnsaturated>0</crosslinkMaxMonoUnsaturated> <crosslinkMaxMonoSaturated>0</crosslinkMaxMonoSaturated> <crosslinkMaxDiUnsaturated>0</crosslinkMaxDiUnsaturated> @@ -277,6 +303,7 @@ <peakRefinement>False</peakRefinement> <isobaricSumOverWindow>True</isobaricSumOverWindow> <isobaricWeightExponent>0.75</isobaricWeightExponent> + <collapseMsmsOnIsotopePatterns>False</collapseMsmsOnIsotopePatterns> <diaLibraryType>0</diaLibraryType> <diaLibraryPaths> </diaLibraryPaths> @@ -323,6 +350,12 @@ <diaBackgroundSubtractionQuantile>0.5</diaBackgroundSubtractionQuantile> <diaBackgroundSubtractionFactor>4</diaBackgroundSubtractionFactor> <diaLfqWeightedMedian>False</diaLfqWeightedMedian> + <diaTransferQvalue>0.3</diaTransferQvalue> + <diaOnlyIsosForRecal>True</diaOnlyIsosForRecal> + <diaMinPeaksForRecal>5</diaMinPeaksForRecal> + <diaUseFragIntensForMl>False</diaUseFragIntensForMl> + <diaUseFragMassesForMl>False</diaUseFragMassesForMl> + <diaMaxTrainInstances>1000000</diaMaxTrainInstances> </parameterGroup> </parameterGroups> <msmsParamsArray> @@ -332,7 +365,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx> @@ -349,7 +382,7 @@ <MatchToleranceInPpm>False</MatchToleranceInPpm> <DeisotopeTolerance>0.15</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.25</DeNovoTolerance> + <DeNovoTolerance>0.5</DeNovoTolerance> <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> <Deisotope>False</Deisotope> <Topx>8</Topx> @@ -366,8 +399,8 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>0.01</DeisotopeTolerance> <DeisotopeToleranceInPpm>False</DeisotopeToleranceInPpm> - <DeNovoTolerance>0.02</DeNovoTolerance> - <DeNovoToleranceInPpm>False</DeNovoToleranceInPpm> + <DeNovoTolerance>25</DeNovoTolerance> + <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>10</Topx> <TopxInterval>100</TopxInterval> @@ -383,7 +416,7 @@ <MatchToleranceInPpm>True</MatchToleranceInPpm> <DeisotopeTolerance>7</DeisotopeTolerance> <DeisotopeToleranceInPpm>True</DeisotopeToleranceInPpm> - <DeNovoTolerance>10</DeNovoTolerance> + <DeNovoTolerance>25</DeNovoTolerance> <DeNovoToleranceInPpm>True</DeNovoToleranceInPpm> <Deisotope>True</Deisotope> <Topx>12</Topx>
--- a/test-data/mqpar/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -112,10 +112,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>session1</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/>
--- a/test-data/mqpar/txt/allPeptides.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/txt/allPeptides.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,116 +1,116 @@ Raw file Type Charge m/z Mass Uncalibrated m/z 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 2 752.78847 1503.5624 752.78847 8 4 2 0.562384 -0.16925473367246 0.775183 752.788732084711 0.0728 10.5 0 1 31 -1 0 0 NaN 29581 0;10127.0834960938;21733.4140625;15751.8271484375;11119.455078125;0 12711.455078125;9021.958984375 0 BSA_min_21 MULTI 2 485.29192 968.5693 485.29192 22 13 3 0.569296 0.0837541655223504 0.713993 485.291493836352 0.158 29.2 0 1 84 -1 0 0 NaN 35127 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 15 10 2 0.335855 0.0160203484621206 0.653578 609.343255068747 0.14 22.8 0 1 66 -1 0 0 NaN 16988 0;9840.98266601562;11124.4873046875;15963.8212890625;11129.7348632812;11067.9287109375;5360.87646484375;5169.17236328125;5964.7109375;5728.80078125;4231.7958984375;0 9241.0615234375;7473.39013671875 0 +BSA_min_21 MULTI 1 609.34313 608.33585 609.34313 15 10 2 0.335855 0.0160203484621206 0.653578 609.343255068747 0.14 22.8 0 1 66 -1 0 0 NaN 16988 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 2 752.31297 1502.6114 752.31297 9 6 2 0.611386 -0.119815223783917 0.685468 752.312709646655 0.121 14.7 0 1 43 -1 0 0 NaN 40064 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 18 7 3 0.422302 -0.152452077995349 0.513615 835.363566648992 0.151 16.7 0 1 48 -1 0 0 NaN 63787 0;17149.9038085938;25055.0866699219;28565.6630859375;44055.3051757812;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 7 4 2 0.456986 -0.102104602059853 1.36127 1129.46329424631 0.127 10.5 0 7 37 -1 0 0 NaN 16468 0;7075.529296875;14889.8579101562;13879.3891601562;10506.4604492188;0 8219.6025390625;7768.6494140625 0 +BSA_min_21 MULTI 4 835.11285 3336.4223 835.11285 18 7 3 0.422302 -0.152452077995349 0.513615 835.363566648992 0.151 16.7 0 1 48 -1 0 0 NaN 63787 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 7 4 2 0.456986 -0.102104602059853 1.36127 1129.46329424631 0.127 10.5 0 7 37 -1 0 0 NaN 16468 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 11 6 2 0.455969 -0.0700012324659838 0.57417 529.23524702789 0.144 14.6 0 7 48 -1 0 0 NaN 40276 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 4 2 2 0.55104 -0.00165384098022514 1.21174 558.28243824793 0.199 6.41 0 25 43 -1 0 0 NaN 10557 0;6792.45678710938;8991.09375;0 4918.08203125;4216.0205078125 0 BSA_min_21 MULTI 2 637.83382 1273.6531 637.83382 8 4 2 0.653089 0.0272087376192758 1.19726 637.833851166233 0.144 10.6 0 13 43 -1 0 0 NaN 23966 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 4 2 2 0.799427 -0.17202043738871 0.862365 841.167796873992 0.215 6.41 0 25 43 -1 0 0 NaN 27642 0;8633.95654296875;12155.693359375;0 0;0;6595.16845703125;5560.52490234375 0 -BSA_min_21 MULTI 3 967.55492 2899.6429 967.55492 7 5 2 0.642938 0.269101895641143 1.61907 967.889249718701 0.225 12.6 0 13 48 -1 0 0 NaN 25454 0;5079.47021484375;4402.771484375;8270.53735351562;8089.029296875;7360.232421875;0 0;7360.232421875;4058.29125976562 0 -BSA_min_21 MULTI 1 371.20292 370.19564 371.20292 5 3 2 0.195642 -0.0146479089494846 3.73268 371.20415036452 0.304 8.13 0 37 60 -1 0 0 NaN 11036 0;9764.7158203125;13278.7290039062;8888.0634765625;0 8888.0634765625;4521.07373046875 0 -BSA_min_21 MULTI 1 375.19439 374.18711 375.19439 19 16 2 0.187112 -0.0250141102352472 0.737723 375.194268232749 0.077 34.7 0 1 99 -1 0 0 NaN 8665.4 0;12459.48828125;9224.72045898438;10663.9591064453;7859.18090820312;11726.5502929688;8852.54638671875;5150.40625;5427.8935546875;5606.70654296875;4746.98376464844;3887.26098632812;2993.28198242188;2966.41333007812;0;0;0;0 6978.73681640625;5612.513671875 0 -BSA_min_21 MULTI 2 473.22518 944.43581 473.22518 13 8 2 0.435813 -0.0386274631094921 0.621941 473.22495129178 0.215 18.8 0 19 72 -1 0 0 NaN 50590 0;16509.4643554688;22711.3999023438;44594.90625;28562.6225585938;17911.8872070312;5178.98388671875;6097.08740234375;5338.01513671875;0 31904.91796875;12689.98828125 0 -BSA_min_21 MULTI 1 558.25653 557.24925 558.25653 12 8 2 0.24925 -0.0470842796554507 0.891397 558.256301015903 0.164 18.8 0 13 66 -1 0 0 NaN 26518 0;12702.2619628906;25075.3251953125;22134.7309570312;19222.5693359375;18186.8221435547;13701.4606933594;0;0;0 18688.95703125;7053.8486328125 1 42 0 -BSA_min_21 MULTI 2 606.3045 1210.5945 606.3045 9 6 2 0.594454 -0.00241972638173138 0.683231 606.304318402909 0.273 14.6 0 19 60 -1 0 0 NaN 24432 0;6031.6728515625;5341.46630859375;15374.0629882812;12995.0341796875;20387.5556640625;4909.66748046875;0 16208.7802734375;5416.3798828125 0 +BSA_min_21 MULTI 3 967.55492 2899.6429 967.55492 7 5 2 0.642938 0.269101895641143 1.61907 967.889249718701 0.225 12.6 0 13 48 -1 0 0 NaN 25454 0;5079.47021484375;4402.771484375;8270.53735351563;8089.029296875;7360.232421875;0 0;7360.232421875;4058.29125976563 0 +BSA_min_21 MULTI 1 371.20292 370.19564 371.20292 5 3 2 0.195642 -0.0146479089494846 3.73268 371.20415036452 0.304 8.13 0 37 60 -1 0 0 NaN 11036 0;9764.7158203125;13278.7290039063;8888.0634765625;0 8888.0634765625;4521.07373046875 0 +BSA_min_21 MULTI 1 375.19439 374.18711 375.19439 19 16 2 0.187112 -0.0250141102352472 0.737723 375.194268232749 0.077 34.7 0 1 99 -1 0 0 NaN 8665.4 0;12459.48828125;9224.72045898438;10663.9591064453;7859.18090820313;11726.5502929688;8852.54638671875;5150.40625;5427.8935546875;5606.70654296875;4746.98376464844;3887.26098632813;2993.28198242188;2966.41333007813;0;0;0;0 6978.73681640625;5612.513671875 0 +BSA_min_21 MULTI 2 473.22518 944.43581 473.22518 13 8 2 0.435813 -0.0386274631094921 0.621941 473.22495129178 0.215 18.8 0 19 72 -1 0 0 NaN 50590 0;16509.4643554688;22711.3999023438;44594.90625;28562.6225585938;17911.8872070313;5178.98388671875;6097.08740234375;5338.01513671875;0 31904.91796875;12689.98828125 0 +BSA_min_21 MULTI 1 558.25653 557.24925 558.25653 12 8 2 0.24925 -0.0470842796554507 0.891397 558.256301015903 0.164 18.8 0 13 66 -1 0 0 NaN 26518 0;12702.2619628906;25075.3251953125;22134.7309570313;19222.5693359375;18186.8221435547;13701.4606933594;0;0;0 18688.95703125;7053.8486328125 1 42 0 +BSA_min_21 MULTI 2 606.3045 1210.5945 606.3045 9 6 2 0.594454 -0.00241972638173138 0.683231 606.304318402909 0.273 14.6 0 19 60 -1 0 0 NaN 24432 0;6031.6728515625;5341.46630859375;15374.0629882813;12995.0341796875;20387.5556640625;4909.66748046875;0 16208.7802734375;5416.3798828125 0 BSA_min_21 MULTI 3 608.23174 1821.6734 608.23174 15 8 2 0.673398 -0.20457148654782 0.421907 608.231486705575 0.164 18.6 0 1 54 -1 0 0 NaN 52574 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 5 3 2 0.624684 -0.0435031683946363 1.9657 684.321739309092 0.235 8.14 0 31 54 -1 0 0 NaN 11774 0;4261.52734375;9014.58349609375;7157.33276367188;0 4261.52734375;5340.39111328125 0 -BSA_min_21 MULTI 2 693.8148 1385.615 693.8148 24 13 3 0.615046 -0.0623371685674101 0.461092 693.814719759074 0.18 29.2 0 1 84 -1 0 0 NaN 80579 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0.867998 426.218220356705 0.281 16.7 0 25 72 -1 0 0 NaN 35157 0;8685.3232421875;9884.35668945312;18065.6596679688;31547.6455078125;26244.271484375;12136.625;8403.859375;0 21910.64453125;9637.0009765625 0 +BSA_min_21 MULTI 2 426.21847 850.42239 426.21847 12 7 2 0.422394 -0.00880045853170941 0.867998 426.218220356705 0.281 16.7 0 25 72 -1 0 0 NaN 35157 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 2 457.25346 912.49238 457.25346 16 10 2 0.492376 0.0326298384538859 0.389524 457.253359375054 0.155 22.8 0 1 66 -1 0 0 NaN 59680 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 2 518.2492 1034.4838 518.2492 17 9 3 0.48385 -0.0320126008273292 2.11828 518.248682770255 0.286 20.2 0 37 93 -1 0 0 NaN 46637 0;20394.9223632812;45137.162109375;39353.0483398438;36222.1826171875;31243.7109375;8471.80859375;7313.1748046875;4376.41357421875;3706.47875976562;0 25120.763671875;15127.26171875;7042.91650390625 0 +BSA_min_21 MULTI 2 518.2492 1034.4838 518.2492 17 9 3 0.48385 -0.0320126008273292 2.11828 518.248682770255 0.286 20.2 0 37 93 -1 0 0 NaN 46637 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 13 10 2 0.528608 0.00260531646790696 0.58888 529.271586070125 0.213 23 0 19 84 -1 0 0 NaN 30967 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 BSA_min_21 MULTI 2 630.25744 1258.5003 630.25744 20 15 2 0.50032 -0.118590587738936 0.676017 630.257369511078 0.23 32.8 0 13 99 -1 0 0 NaN 42557 0;4818.060546875;12117.78515625;21855.2333984375;32293.8408203125;34924.0478515625;23889.7612304688;20771.033203125;7855.55419921875;7758.24951171875;5779.47802734375;4882.27392578125;7036.45166015625;6041.99169921875;4963.92541503906;0;0 25298.865234375;9955.423828125 0 BSA_min_21 MULTI 5 707.9129 3534.5281 707.9129 12 9 2 0.528094 -0.137788634641311 0.661234 708.113778340255 0.315 20.9 0 25 84 -1 0 0 NaN 117560 0;13522.5517578125;17845.9838867188;29764.8544921875;23348.7924804688;26116.8745117188;28731.890625;15040.646484375;10744.2841796875;0;0 0;28731.890625;15950.580078125 0 BSA_min_21 MULTI 2 792.82546 1583.6364 792.82546 9 4 3 0.636365 -0.13210800636034 0.532548 792.825362404094 0.274 10.3 0 31 60 -1 0 0 NaN 31188 0;11451.96484375;17492.9990234375;20487.7990722656;19198.28515625;0 13597.1025390625;6503.14404296875;6642.49072265625 0 -BSA_min_21 MULTI 4 912.38606 3645.5151 912.38606 30 12 4 0.515123 -0.201814096606086 0.553361 912.887531446827 0.303 27.1 0 1 78 -1 0 0 NaN 58940 0;4398.3798828125;4605.85595703125;7192.3837890625;9286.17236328125;22774.6184082031;27032.9643554688;23307.2475585938;35860.9697265625;47153.1293945312;28846.375;6985.60205078125;6141.23193359375;0 6396.6357421875;15346.4658203125;17804.890625;11289.5849609375 0 -BSA_min_21 MULTI 2 450.23661 898.45868 450.23661 50 16 5 0.458676 0.00538496861872773 0.310557 450.236524626509 0.28 34.8 0 7 99 -1 0 0 NaN 2267600 0;3051.31665039062;11958.8857421875;139041.584960938;525795.521484375;1380957.09082031;1925450.64208984;2266375.12890625;1681440.92089844;1025086.41650391;524196.365234375;274120.331054688;166542.002929688;92288.96484375;86129.361328125;72266.865234375;41200.3251953125;0 1437030.25;647524.75;156429.125;20327.76171875;5736.79345703125 0 +BSA_min_21 MULTI 4 912.38606 3645.5151 912.38606 30 12 4 0.515123 -0.201814096606086 0.553361 912.887531446827 0.303 27.1 0 1 78 -1 0 0 NaN 58940 0;4398.3798828125;4605.85595703125;7192.3837890625;9286.17236328125;22774.6184082031;27032.9643554688;23307.2475585938;35860.9697265625;47153.1293945313;28846.375;6985.60205078125;6141.23193359375;0 6396.6357421875;15346.4658203125;17804.890625;11289.5849609375 0 +BSA_min_21 MULTI 2 450.23661 898.45868 450.23661 50 16 5 0.458676 0.00538496861872773 0.310557 450.236524626509 0.28 34.8 0 7 99 -1 0 0 NaN 2267600 0;3051.31665039063;11958.8857421875;139041.584960938;525795.521484375;1380957.09082031;1925450.64208984;2266375.12890625;1681440.92089844;1025086.41650391;524196.365234375;274120.331054688;166542.002929688;92288.96484375;86129.361328125;72266.865234375;41200.3251953125;0 1437030.25;647524.75;156429.125;20327.76171875;5736.79345703125 0 BSA_min_21 MULTI 2 451.23368 900.45281 451.23368 13 8 2 0.452814 -0.00139446827199663 0.37186 451.233640712383 0.25 18.8 0 25 78 -1 0 0 NaN 76172 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26421.876953125;9790.1123046875 0 +BSA_min_21 MULTI 2 676.82034 1351.6261 676.82034 7 5 2 0.626126 -0.0356220938156184 1.85185 677.321085900431 0.333 12.4 0 31 66 -1 0 0 NaN 21432 0;3728.13891601563;4520.39831542969;11447.4052734375;16409.8388671875;8361.625;0 8361.625;8466.1298828125 0 BSA_min_21 MULTI 2 473.29023 944.56591 473.29023 21 12 3 0.56591 0.0914093197715147 0.26184 473.290254624056 0.302 26.4 0 25 99 -1 0 0 NaN 63462 0;3229.63061523438;15916.2818603516;47329.1655273438;61270.6826171875;61838.4033203125;42665.15234375;32100.2629394531;10528.76953125;7040.98913574219;3553.20874023438;0;0;0 45453.90234375;13897.9814453125;5546.66357421875 0 BSA_min_21 MULTI 2 545.2795 1088.5444 545.2795 7 4 2 0.544444 0.00371329888866967 0.605964 545.279604753474 0.329 10.4 0 48 78 -1 0 0 NaN 15530 0;13226.9409179688;15001.861328125;14462.4892578125;5190.08935546875;0 9912.619140625;6039.6953125 1 52 0 -BSA_min_21 MULTI 1 599.28295 598.27568 599.28295 19 11 2 0.275678 -0.0395290323564268 0.314705 599.282827866328 0.241 25.1 0 13 84 -1 0 0 NaN 132840 0;5220.29833984375;27315.6401367188;76803.998046875;126083.328125;124827.87890625;112034.369140625;70770.064453125;48231.4868164062;25800.3696289062;14341.923828125;10783.7998046875;0 93046.921875;34295.9296875 0 -BSA_min_21 MULTI 5 629.47742 3142.3507 629.47742 31 13 4 0.350703 -0.134778789184111 0.371206 629.878928750281 0.385 28.5 0 19 99 -1 0 0 NaN 53403 0;6517.39501953125;18989.9575195312;21402.4506835938;28334.2451171875;40479.7919921875;40205.6079101562;32492.23046875;45681.1215820312;32197.080078125;9216.8896484375;5270.220703125;0;0;0 10926.4404296875;18599.0703125;19033.521484375;10679.806640625 1 71 1 -BSA_min_21 MULTI 2 695.30903 1388.6035 695.30903 11 6 2 0.603508 -0.0752501069573555 0.6734 695.308997981399 0.331 14.5 0 31 72 -1 0 0 NaN 32120 0;4094.2900390625;13787.8540039062;11833.6520996094;24308.435546875;20990.5458984375;10158.1513671875;0 13774.416015625;10610.7666015625 1 58 0 -BSA_min_21 MULTI 4 786.3437 3141.3457 786.3437 23 13 3 0.3457 -0.139318693527457 0.855129 786.593914206623 0.371 28.6 0 25 99 -1 0 0 NaN 60459 0;4739.25048828125;4770.34375;18734.2309570312;29946.1728515625;22410.1860351562;41997.0390625;22218.8947753906;17405.3090820312;10770.8645019531;4295.4140625;5291.76049804688;0;0;0 0;18448.056640625;12404.943359375;13535.15234375 0 -BSA_min_21 MULTI 2 790.80068 1579.5868 790.80068 6 4 2 0.5868 -0.179809827190411 1.09476 790.801016962242 0.367 10.4 0 48 78 -1 0 0 NaN 18138 0;9096.4033203125;12980.5947265625;14399.3286132812;0;0 8089.85498046875;6813.5556640625 0 +BSA_min_21 MULTI 1 599.28295 598.27568 599.28295 19 11 2 0.275678 -0.0395290323564268 0.314705 599.282827866328 0.241 25.1 0 13 84 -1 0 0 NaN 132840 0;5220.29833984375;27315.6401367188;76803.998046875;126083.328125;124827.87890625;112034.369140625;70770.064453125;48231.4868164063;25800.3696289063;14341.923828125;10783.7998046875;0 93046.921875;34295.9296875 0 +BSA_min_21 MULTI 5 629.47742 3142.3507 629.47742 31 13 4 0.350703 -0.134778789184111 0.371206 629.878928750281 0.385 28.5 0 19 99 -1 0 0 NaN 53403 0;6517.39501953125;18989.9575195313;21402.4506835938;28334.2451171875;40479.7919921875;40205.6079101563;32492.23046875;45681.1215820313;32197.080078125;9216.8896484375;5270.220703125;0;0;0 10926.4404296875;18599.0703125;19033.521484375;10679.806640625 1 71 1 +BSA_min_21 MULTI 2 695.30903 1388.6035 695.30903 11 6 2 0.603508 -0.0752501069573555 0.6734 695.308997981399 0.331 14.5 0 31 72 -1 0 0 NaN 32120 0;4094.2900390625;13787.8540039063;11833.6520996094;24308.435546875;20990.5458984375;10158.1513671875;0 13774.416015625;10610.7666015625 1 58 0 +BSA_min_21 MULTI 4 786.3437 3141.3457 786.3437 23 13 3 0.3457 -0.139318693527457 0.855129 786.593914206623 0.371 28.6 0 25 99 -1 0 0 NaN 60459 0;4739.25048828125;4770.34375;18734.2309570313;29946.1728515625;22410.1860351563;41997.0390625;22218.8947753906;17405.3090820313;10770.8645019531;4295.4140625;5291.76049804688;0;0;0 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1;2 +BSA_min_21 MULTI 2 722.82842 1443.6423 722.82842 19 12 2 0.642288 -0.0617877439094627 0.673707 722.827989590606 0.243 26.4 0 31 99 -1 0 0 NaN 125540 0;65934.72265625;93303.34375;63582.35546875;51215.2734375;36761.1098632813;30071.25390625;32103.1240234375;17945.54296875;18291.486328125;8687.939453125;17578.453125;15609.751953125;0 76902.5390625;19576.734375 0 +BSA_min_21 MULTI 1 791.38847 790.3812 791.38847 14 11 2 0.381196 -0.022379297397606 1.19997 791.388346342962 0.37 24.3 0 37 99 -1 0 0 NaN 18798 0;8973.0400390625;9529.81640625;17471.1098632813;17040.2470703125;12617.8674316406;6490.5849609375;4833.24560546875;4254.275390625;5330.12890625;5594.2998046875;5166.96142578125;0 12876.25;4875.52880859375 0 +BSA_min_21 MULTI 2 798.79806 1595.5816 798.79806 27 10 4 0.581568 -0.192399303214188 0.283293 798.798139936633 0.377 22.2 0 43 99 -1 0 0 NaN 87844 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665.335707193712 0.434 14.5 0 48 89 -1 0 0 NaN 33377 0;3753.02685546875;3975.67041015625;20627.3369140625;24760.2768554688;28317.37890625;0;0 9644.1669921875;10446.5087890625;9369.4990234375 0 BSA_min_21 MULTI 4 815.3439 3257.3465 815.3439 5 3 2 0.346513 -0.191866362750716 1.28633 815.5940499508 0.415 8.45 0 60 84 -1 0 0 NaN 23816 0;6311.22607421875;8754.49487304688;8480.1240234375;0 0;6311.22607421875;4435.33447265625 0 -BSA_min_21 MULTI 1 890.51147 889.5042 890.51147 12 8 2 0.504196 0.0550242682069211 0.756733 890.511309054055 0.422 18 0 48 99 -1 0 0 NaN 32622 0;4910.841796875;17542.1821289062;16590.4404296875;29066.1064453125;23066.7353515625;9504.298828125;4884.37158203125;4831.18212890625;0 18355.962890625;10710.1435546875 0 -BSA_min_21 MULTI 3 987.56397 2959.6701 987.56397 9 7 2 0.670094 0.268645287279014 2.28316 988.232455202599 0.458 16.5 0 43 89 -1 0 0 NaN 28115 0;4842.390625;4339.55151367188;8024.91748046875;10535.5922851562;11118.5971679688;5135.18603515625;0;0 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0;4814.0185546875;6059.36767578125;13234.7290039062;23648.78515625;21568.6884765625;13700.8950195312;0;0 14602.341796875;11081.0283203125 1 82 0 +BSA_min_21 MULTI 2 777.83076 1553.647 777.83076 10 7 2 0.646958 -0.107719427072198 0.47161 777.830735936543 0.471 16 0 54 99 -1 0 0 NaN 32583 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 18 9 3 0.744061 -0.161580942009095 0.673835 812.356669084966 0.443 20.2 0 48 99 -1 0 0 NaN 49125 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 4 2 2 0.264361 -0.423520478811952 1.60546 823.760716101772 0.508 5.76 0 78 93 -1 0 0 NaN 25866 0;9439.15673828125;9841.84521484375;0 0;0;5113.29345703125;5769.67529296875 0 -BSA_min_21 MULTI 4 839.87032 3355.4522 839.87032 18 8 3 0.452163 -0.131344501845888 0.787061 840.120432111727 0.379 18.3 0 54 99 -1 0 0 NaN 53737 0;27595.84375;25173.5361328125;27216.892578125;21856.4345703125;20404.1889648438;18941.0786132812;6435.38842773438;0;0 0;17069.474609375;10947.2333984375;9059.63671875 0 -BSA_min_21 MULTI 2 843.37389 1684.7332 843.37389 16 5 4 0.733234 -0.0817433472375342 1.19347 843.374714279736 0.523 11.9 0 72 99 -1 0 0 NaN 36340 0;19521.2788085938;18787.2817382812;35016.6455078125;20731.771484375;13503.7587890625;0 11023.345703125;10235.505859375;8751.0673828125;5006.7265625 1 92 1 -BSA_min_21 MULTI 2 430.23739 858.46022 430.23739 8 5 2 0.460222 0.0253303351134946 2.04592 430.236681252315 0.499 11.9 0 72 99 -1 0 0 NaN 11490 0;7067.99633789062;7718.81420898438;10310.3842773438;4820.31787109375;3255.27319335938;0 7577.419921875;4135.41796875 0 -BSA_min_21 MULTI 2 461.26081 920.50707 461.26081 8 5 2 0.507066 0.043632741270244 0.40395 461.260747837569 0.53 11.9 0 72 99 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0;3188.56469726562;12270.4814453125;30610.5615234375;31947.265625;36172.091796875;24363.2895507812;6752.63793945312;11374.64453125;5210.6572265625;0 23982.154296875;17929.1484375 1 73 0 +BSA_min_21 MULTI 4 839.87032 3355.4522 839.87032 18 8 3 0.452163 -0.131344501845888 0.787061 840.120432111727 0.379 18.3 0 54 99 -1 0 0 NaN 53737 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 16 5 4 0.733234 -0.0817433472375342 1.19347 843.374714279736 0.523 11.9 0 72 99 -1 0 0 NaN 36340 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 2 430.23739 858.46022 430.23739 8 5 2 0.460222 0.0253303351134946 2.04592 430.236681252315 0.499 11.9 0 72 99 -1 0 0 NaN 11490 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0 0 NaN 33737 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 6 5 2 0.598811 -0.0284247182264608 1.70427 639.307077797849 0.584 11.9 0 72 99 -1 0 0 NaN 15225 0;3943.39819335938;4584.02746582031;5224.65673828125;8266.45239257812;4789.61279296875;0 7565.39697265625;4789.61279296875 0 +BSA_min_21 MULTI 2 639.30668 1276.5988 639.30668 6 5 2 0.598811 -0.0284247182264608 1.70427 639.307077797849 0.584 11.9 0 72 99 -1 0 0 NaN 15225 0;3943.39819335938;4584.02746582031;5224.65673828125;8266.45239257813;4789.61279296875;0 7565.39697265625;4789.61279296875 0 BSA_min_21 MULTI 5 641.89233 3204.4253 641.89233 8 5 2 0.425291 -0.0887444044019503 2.22437 642.292985700728 0.512 11.9 0 72 99 -1 0 0 NaN 23989 0;3881.06884765625;11076.2985839844;12568.5817871094;10383.7104492188;3527.02392578125;0 0;4798.47021484375;8674.587890625 0 BSA_min_21 MULTI 3 641.281 1920.8212 641.281 5 3 2 0.821159 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781.38007 17 9 2 0.372795 -0.0261769409587487 0.227382 781.380019222778 0.429 20.2 0 48 99 -1 0 0 NaN 74909 0;3588.86694335938;22525.1567382813;43123.0693359375;67905.2998046875;58265.5283203125;43892.2236328125;32737.0537109375;27740.728515625;23158.3095703125;0 55432.15234375;15427.6064453125 0 +BSA_min_21 MULTI 2 838.37012 1674.7257 838.37012 9 5 2 0.725681 -0.0846926212068411 1.6483 838.369668900827 0.543 11.9 0 72 99 -1 0 0 NaN 23292 0;8228.947265625;11317.703125;16498.9956054688;8271.78076171875;3935.36450195313;0 11930.8203125;6139.2978515625 0 BSA_min_21 MULTI 1 868.40604 867.39876 868.40604 14 7 2 0.398759 -0.0402441530742408 0.494784 868.405948529351 0.547 16.2 0 60 99 -1 0 0 NaN 40791 0;12964.2607421875;15914.2421875;20114.2990722656;26158.9345703125;28547.2534179688;36603.3740234375;31882.0703125;0 26914.494140625;9688.8798828125 0 -BSA_min_21 MULTI 2 883.33436 1764.6542 883.33436 4 2 2 0.654169 -0.197572079752945 0.528209 883.33448120668 0.584 5.71 0 89 99 -1 0 0 NaN 174020 0;17174.3247070312;119117.5078125;0 73604.9921875;45512.515625 1 100 0 -BSA_min_21 MULTI 6 960.55328 5757.276 960.55328 10 8 2 0.276049 -0.412297634011338 1.19325 961.055010393723 0.571 18.3 0 54 99 -1 0 0 NaN 66868 0;6524.8056640625;7343.37524414062;8161.94482421875;7374.8857421875;6987.1279296875;18621.751953125;24580.0439453125;5119.01513671875;0 0;0;0;20421.365234375;10863.3681640625 0 -BSA_min_21 MULTI 6 962.8891 5771.291 962.8891 5 4 2 0.290962 -0.403832260145464 1.9351 963.38998453661 0.547 9.82 0 78 99 -1 0 0 NaN 36783 0;4486.3662109375;5024.46899414062;13995.8813476562;5254.3623046875;0 0;0;5562.57177734375;8433.3095703125 0 +BSA_min_21 MULTI 2 883.33436 1764.6542 883.33436 4 2 2 0.654169 -0.197572079752945 0.528209 883.33448120668 0.584 5.71 0 89 99 -1 0 0 NaN 174020 0;17174.3247070313;119117.5078125;0 73604.9921875;45512.515625 1 100 0 +BSA_min_21 MULTI 6 960.55328 5757.276 960.55328 10 8 2 0.276049 -0.412297634011338 1.19325 961.055010393723 0.571 18.3 0 54 99 -1 0 0 NaN 66868 0;6524.8056640625;7343.37524414063;8161.94482421875;7374.8857421875;6987.1279296875;18621.751953125;24580.0439453125;5119.01513671875;0 0;0;0;20421.365234375;10863.3681640625 0 +BSA_min_21 MULTI 6 962.8891 5771.291 962.8891 5 4 2 0.290962 -0.403832260145464 1.9351 963.38998453661 0.547 9.82 0 78 99 -1 0 0 NaN 36783 0;4486.3662109375;5024.46899414063;13995.8813476563;5254.3623046875;0 0;0;5562.57177734375;8433.3095703125 0 BSA_min_21 MULTI 6 990.06596 5934.3521 990.06596 4 2 2 0.352127 -0.417674738186179 1.58572 990.566593362329 0.584 5.71 0 89 99 -1 0 0 NaN 36273 0;8601.2255859375;13815.5327148438;0 0;0;0;8206.921875;5608.61083984375 0 -BSA_min_21 MULTI 1 1053.386 1052.3787 1053.386 5 4 2 0.378675 -0.145419202410267 2.16846 1053.38538052485 0.569 9.82 0 78 99 -1 0 0 NaN 18267 0;6230.36865234375;5874.22241210938;13341.2622070312;4569.39404296875;0 11171.0966796875;7823.18603515625 0 -BSA_min_21 MULTI 2 1118.4478 2234.881 1118.4478 24 9 4 0.880992 -0.187053189220478 0.564501 1118.94980640475 0.584 20.2 0 48 99 -1 0 0 NaN 72330 0;5533.35986328125;7030.34741210938;8527.3349609375;23552.052734375;37196.6943359375;41446.173828125;40444.5083007812;59119.1623535156;38656.876953125;0 19569.408203125;23509.09765625;15147.779296875;9128.279296875 2 95;86 0;1 -BSA_min_21 MULTI 1 1152.4641 1151.4569 1152.4641 6 5 2 0.456854 -0.112815836240543 2.31492 1153.46469772949 0.541 11.9 0 72 99 -1 0 0 NaN 13937 0;5069.63232421875;5840.9052734375;5012.69067382812;9190.06689453125;6554.22021484375;0 5840.9052734375;6554.22021484375 0 +BSA_min_21 MULTI 1 1053.386 1052.3787 1053.386 5 4 2 0.378675 -0.145419202410267 2.16846 1053.38538052485 0.569 9.82 0 78 99 -1 0 0 NaN 18267 0;6230.36865234375;5874.22241210938;13341.2622070313;4569.39404296875;0 11171.0966796875;7823.18603515625 0 +BSA_min_21 MULTI 2 1118.4478 2234.881 1118.4478 24 9 4 0.880992 -0.187053189220478 0.564501 1118.94980640475 0.584 20.2 0 48 99 -1 0 0 NaN 72330 0;5533.35986328125;7030.34741210938;8527.3349609375;23552.052734375;37196.6943359375;41446.173828125;40444.5083007813;59119.1623535156;38656.876953125;0 19569.408203125;23509.09765625;15147.779296875;9128.279296875 2 95;86 0;1 +BSA_min_21 MULTI 1 1152.4641 1151.4569 1152.4641 6 5 2 0.456854 -0.112815836240543 2.31492 1153.46469772949 0.541 11.9 0 72 99 -1 0 0 NaN 13937 0;5069.63232421875;5840.9052734375;5012.69067382813;9190.06689453125;6554.22021484375;0 5840.9052734375;6554.22021484375 0 BSA_min_22 MULTI 3 390.57538 1168.7043 390.57538 4 2 2 0.704322 0.126718427144851 1.36558 390.575789931625 0.0509 5.97 0 1 19 -1 0 0 NaN 20327 0;17132.1909179688;24051.5888671875;0 12387.82421875;11773.1455078125 0 -BSA_min_22 MULTI 2 750.3828 1498.7511 750.3828 4 2 2 0.751054 0.0216289357651931 1.4099 750.382396648685 0.0688 5.97 0 1 19 -1 0 0 NaN 39325 0;14818.6430664062;28892.4169921875;0 15863.0712890625;13029.345703125 0 +BSA_min_22 MULTI 2 750.3828 1498.7511 750.3828 4 2 2 0.751054 0.0216289357651931 1.4099 750.382396648685 0.0688 5.97 0 1 19 -1 0 0 NaN 39325 0;14818.6430664063;28892.4169921875;0 15863.0712890625;13029.345703125 0 BSA_min_22 MULTI 5 750.49688 3747.448 750.49688 7 3 3 0.448009 -0.315817325315038 1.3062 751.099285792567 0.119 8.31 0 7 31 -1 0 0 NaN 173490 0;43784.6005859375;63778.63671875;33413.35546875;0 0;16151.986328125;28739.58984375;33413.35546875 0 BSA_min_22 MULTI 7 749.29325 5238.0018 749.29325 10 6 2 0.00183612 -0.44764472796669 4.03498 749.579826102213 0.157 14.3 0 1 43 -1 0 0 NaN 234220 0;6294.78173828125;52283.958984375;108032.546875;95299.79296875;105677.92578125;30392.615234375;0 0;0;61350.5234375;60117.984375 0 BSA_min_22 MULTI 7 749.39621 5238.7225 749.39621 11 8 2 0.722507 0.272694737735947 7.89297 749.683409310091 0.176 18.5 0 1 55 -1 0 0 NaN 236300 0;5219.9794921875;44084.5009765625;85769.4140625;57430.904296875;54366.4130859375;36656.70703125;46867.4453125;0;0 0;0;46867.4453125;43258.4609375 0 @@ -134,7 +134,7 @@ BSA_min_22 MULTI 6 752.37241 4508.1908 752.37241 16 8 3 0.190792 0.0770245399708074 1.30493 752.872436730024 0.166 18.5 0 1 55 -1 0 0 NaN 228140 0;5778.0361328125;81154.1552734375;96853.5659179688;96640.560546875;113185.4765625;84872.73828125;85353.59765625;0;0 0;34085.70703125;55738.36328125;57447.11328125 0 BSA_min_22 MULTI 6 754.00144 4517.965 754.00144 11 6 3 0.964976 -0.153288116321164 1.5272 754.335948218798 0.125 14.6 0 7 49 -1 0 0 NaN 189570 0;20651.1484375;115180.677734375;172527.61328125;58696.203125;70085.25;0;0 0;56052.625;70304.015625;55410.48046875 0 BSA_min_22 MULTI 5 752.04712 3755.1992 752.04712 16 10 3 0.199224 0.43183257039982 1.8198 752.248080116629 0.181 21.6 0 1 64 -1 0 0 NaN 281710 0;14365.5322265625;58495.8349609375;89958.8491210938;122654.84375;116897.662109375;66967.1640625;58377.0234375;48734.203125;39091.3828125;0;0 0;90494.125;45419.72265625;35366.3359375 0 -BSA_min_22 MULTI 4 750.71087 2998.8144 750.71087 12 5 3 0.814368 0.394913658704809 2.98218 751.214453002108 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0;0;31914.84375;38893.453125 0 -BSA_min_22 MULTI 2 767.80515 1533.5957 767.80515 32 15 3 0.595744 -0.14971025192267 0.533132 767.805273669612 0.254 28.7 0 1 83 -1 0 0 NaN 199910 0;7505.40087890625;79106.3134765625;79214.1254882812;185297.421875;114025.490234375;148624.693359375;119957.875;131807.65234375;145096.515625;101725.91015625;81347.484375;90543.46875;71095.45703125;47883.58203125;35484.90234375;0 99559.84375;77946.59375;28218.388671875 1 30 0 +BSA_min_22 MULTI 2 767.80515 1533.5957 767.80515 32 15 3 0.595744 -0.14971025192267 0.533132 767.805273669612 0.254 28.7 0 1 83 -1 0 0 NaN 199910 0;7505.40087890625;79106.3134765625;79214.1254882813;185297.421875;114025.490234375;148624.693359375;119957.875;131807.65234375;145096.515625;101725.91015625;81347.484375;90543.46875;71095.45703125;47883.58203125;35484.90234375;0 99559.84375;77946.59375;28218.388671875 1 30 0 BSA_min_22 MULTI 2 770.78314 1539.5517 770.78314 33 11 4 0.551718 -0.196475377669913 0.377124 770.783247497943 0.172 23 0 1 66 -1 0 0 NaN 373780 0;47530.1962890625;163777.690429688;306446.742675781;278768.35546875;362877.876953125;284386.431640625;277016.453125;172504.0625;103512.31640625;99034.212890625;23220.138671875;0 180566.90625;107405.5546875;61840.58984375;28022.142578125 1 23 0 BSA_min_22 MULTI 2 798.32245 1594.6303 798.32245 7 4 2 0.630345 -0.143184742762969 1.87767 798.322921700062 0.25 10.4 0 25 55 -1 0 0 NaN 93120 0;38562.7265625;55082.607421875;39526.720703125;35408.19921875;0 35408.19921875;24784.69140625 0 BSA_min_22 MULTI 2 876.90038 1751.7862 876.90038 11 7 2 0.78621 -0.0596120732491272 0.857033 876.900111795741 0.121 16.6 0 7 55 -1 0 0 NaN 105870 0;28935.79296875;72464.3671875;62497.97265625;63715.8623046875;47337.607421875;22129.2861328125;0;0 38406.515625;37624.09375 0 -BSA_min_22 MULTI 2 897.86876 1793.723 897.86876 35 12 4 0.722967 -0.142145833631275 0.342222 897.868767332477 0.154 24 0 1 69 -1 0 0 NaN 408310 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1007.40688860732 0.164 18.2 0 7 58 -1 0 0 NaN 293600 0;25853.0556640625;197812.556640625;278359.78515625;237545.478515625;242373.410644531;132406.43359375;154325.826171875;59240.427734375;0 60212.04296875;71780.4609375;95029.5;56001.7734375;54738.859375 2 29;40 1;2 BSA_min_22 MULTI 2 1599.1023 3196.1901 1599.1023 19 7 3 0.19012 -0.320127418265201 0.800973 1599.60459942742 0.168 16.6 0 7 55 -1 0 0 NaN 200420 0;139525.2578125;108139.154296875;133401.978515625;127172.6796875;139061.375;73509.2333984375;31065.38671875;0 0;89939.6640625;41816.19140625;38606.3671875 0 @@ -203,27 +203,27 @@ BSA_min_22 MULTI 7 743.11312 5194.7409 743.11312 12 10 2 0.740907 0.311326008851211 1.64994 743.399998236312 0.22 21.6 0 1 64 -1 0 0 NaN 203010 0;7651.0087890625;17131.982421875;22935.798828125;37544.4609375;77629.17578125;69306.4765625;73382.046875;30720.3515625;25200.83203125;0;0 0;0;52379.1484375;37544.4609375 0 BSA_min_22 MULTI 2 750.34635 1498.6781 750.34635 6 4 2 0.678146 -0.0512460716081478 2.5584 750.346514727595 0.233 10.4 0 25 55 -1 0 0 NaN 99624 0;53950.841796875;73194.21484375;64961.609375;0;0 48835.21875;26426.681640625 0 BSA_min_22 MULTI 3 750.64571 2248.9153 750.64571 4 2 2 0.915313 -0.159188250848274 2.86685 750.979270014203 0.278 6.24 0 37 55 -1 0 0 NaN 54479 0;24608.3955078125;32083.3310546875;0 15580.3701171875;16502.9609375 0 -BSA_min_22 MULTI 3 753.12102 2256.3412 753.12102 10 6 2 0.341238 0.263321299707513 4.33471 753.456633685667 0.209 14.6 0 13 55 -1 0 0 NaN 182160 0;29973.884765625;26065.564453125;107274.859375;80867.18359375;36942.77734375;58847.41015625;0 36721.859375;72543.4453125 0 +BSA_min_22 MULTI 3 753.12102 2256.3412 753.12102 10 6 2 0.341238 0.263321299707513 4.33471 753.456633685668 0.209 14.6 0 13 55 -1 0 0 NaN 182160 0;29973.884765625;26065.564453125;107274.859375;80867.18359375;36942.77734375;58847.41015625;0 36721.859375;72543.4453125 0 BSA_min_22 MULTI 2 951.92644 1901.8383 951.92644 21 7 3 0.838327 -0.0765182719567292 0.445166 951.926230503009 0.139 16.6 0 7 55 -1 0 0 NaN 241510 0;83511.16796875;156144.0625;207568.37109375;155378.376953125;119757.79296875;124113.2421875;99934.544921875;0 89983.171875;72273.0390625;45312.16015625 2 36;44 0;1 BSA_min_22 MULTI 3 1002.078 3003.2121 1002.078 82 14 8 0.212105 -0.209372360153793 0.196339 1002.41270448274 0.154 27.1 0 1 78 -1 0 0 NaN 10662000 0;63922.1206054688;2152161.08203125;9086378.1484375;11766494.609375;11382079.2421875;7204498.91015625;5660392.5078125;3092643.4453125;1510687.234375;811096.73828125;257704.01171875;125480.5703125;123112.80859375;24065.55078125;0 2103112.75;2957708;2837642.75;1802325.75;1008773.1875;405962.625;145335.703125;45027.375;0;0 2 14;72 0;0 BSA_min_22 MULTI 3 1000.0645 2997.1717 1000.0645 25 7 4 0.171688 -0.247010542640965 0.676599 1001.06791634568 0.159 16.2 0 13 58 -1 0 0 NaN 276150 0;134863.603515625;239471.591796875;200466.5859375;247625.90234375;164489.53515625;148179.978515625;33811.92578125;0 43862.80859375;62796.58984375;55745.8359375;111964.5546875 0 BSA_min_22 MULTI 1 1210.509 1209.5018 1210.509 15 12 2 0.501751 -0.0946201549143098 0.621241 1210.50862374518 0.187 23.2 0 13 78 -1 0 0 NaN 108330 0;58874.322265625;80651.88671875;85826.431640625;72502.75390625;60170.67578125;40493.32421875;52723.96875;25012.62890625;28591.84765625;32171.06640625;0;0;0 54608.3984375;32955.05859375 0 BSA_min_22 MULTI 5 394.19402 1965.9337 394.19402 24 11 3 0.933705 -0.0106243563998305 1.84159 394.595360325287 0.471 14.7 0 64 97 -1 0 0 NaN 130200 0;59649.634765625;65207.0009765625;92246.0009765625;129608.794921875;137409.84375;97532.884765625;42629.36328125;53012.63671875;43269.1533203125;12352.4404296875;0;0 32336.216796875;39316.10546875;64159.20703125;0 0 BSA_min_22 MULTI 7 394.12384 2751.8159 394.12384 19 12 3 0.81594 -0.489895676797005 2.25573 394.409728903226 0.46 16.5 0 55 97 -1 0 0 NaN 172020 0;18207.330078125;23985.64453125;52219.4765625;61291.3701171875;128214.9609375;101349.291015625;106584.341796875;30236.625;30337.8046875;30438.984375;26666.48828125;0;0 32083.451171875;44161.7890625;60097.91015625 0 -BSA_min_22 MULTI 6 394.20021 2359.1576 394.20021 25 14 3 0.157623 0.0324107518522396 1.79188 394.53470695078 0.377 20.7 0 43 97 -1 0 0 NaN 179260 0;19349.755859375;66300.556640625;80914.53125;143462.66796875;106476.91015625;88432.669921875;115616.907226562;92945.3359375;82244.9453125;69738.974609375;23227.953125;0;0;0;0 44579.984375;61676.671875;78822.765625 0 +BSA_min_22 MULTI 6 394.20021 2359.1576 394.20021 25 14 3 0.157623 0.0324107518522396 1.79188 394.53470695078 0.377 20.7 0 43 97 -1 0 0 NaN 179260 0;19349.755859375;66300.556640625;80914.53125;143462.66796875;106476.91015625;88432.669921875;115616.907226563;92945.3359375;82244.9453125;69738.974609375;23227.953125;0;0;0;0 44579.984375;61676.671875;78822.765625 0 BSA_min_22 MULTI 6 394.24522 2359.4276 394.24522 13 6 3 0.427642 0.302305535553387 2.2526 394.580403987008 0.356 11.2 0 43 74 -1 0 0 NaN 150840 0;18207.439453125;92284.025390625;129981.7421875;120719.138671875;66728.734375;30754.361328125;0 37651.8515625;53813.16796875;76055.109375 0 BSA_min_22 MULTI 6 394.30242 2359.7709 394.30242 20 8 3 0.770876 -0.354618243559798 2.42389 394.302490837505 0.411 13.6 0 49 86 -1 0 0 NaN 199430 0;87490.99609375;104993.76953125;120824.6171875;135025.677734375;112663.439453125;159606.7734375;141018.814453125;28257.578125;0 74021.90625;68516.328125;46562.19921875 0 BSA_min_22 MULTI 6 394.2757 2359.6105 394.2757 25 14 3 0.61052 0.485099602295577 1.65923 394.442872454659 0.39 20.7 0 43 97 -1 0 0 NaN 236840 0;46469.19140625;76941.78125;125014.86328125;153043.498046875;90729.43359375;189543.55078125;117887.271484375;119598.669921875;74135.904296875;79842.6640625;30381.69140625;44388.1484375;32214.66015625;0;0 41016.984375;91967.875;72332.984375 0 BSA_min_22 MULTI 6 394.15322 2358.8757 394.15322 23 11 3 0.87566 -0.249422501437493 1.71543 394.320577050428 0.382 16.7 0 49 94 -1 0 0 NaN 315620 0;76370.90625;73667.77734375;174471.5234375;46768.244140625;111745.734375;106720.963867188;70764.041015625;58463.33203125;56071.439453125;43929.064453125;23187.150390625;0 44135.24609375;92386.765625;82084.7578125 0 BSA_min_22 MULTI 7 393.9674 2750.7209 393.9674 21 15 2 0.720896 0.415564735514181 1.15797 394.110516171276 0.49 22 0 43 97 -1 0 0 NaN 165250 0;27752.06640625;42547.1015625;52462.4609375;23899.05859375;25109.181640625;42052.3359375;31923.60546875;94883.109375;90229.484375;77974.853515625;79835.421875;50518.560546875;70688.01171875;43650.693359375;0;0 0;63173.99609375;34930.48046875 0 -BSA_min_22 MULTI 7 393.98997 2750.8788 393.98997 6 4 2 0.878849 -0.426555718849158 2.53288 394.133075351809 0.529 5.37 0 88 97 -1 0 0 NaN 82851 0;45238.6962890625;28046.2856445312;30342.42578125;0;0 0;29086.353515625;16152.3427734375 0 +BSA_min_22 MULTI 7 393.98997 2750.8788 393.98997 6 4 2 0.878849 -0.426555718849158 2.53288 394.133075351809 0.529 5.37 0 88 97 -1 0 0 NaN 82851 0;45238.6962890625;28046.2856445313;30342.42578125;0;0 0;29086.353515625;16152.3427734375 0 BSA_min_22 MULTI 7 394.16829 2752.1271 394.16829 18 13 2 0.127103 -0.178875876674738 3.91901 394.455607379767 0.374 18.6 0 49 97 -1 0 0 NaN 313920 0;93665.08203125;126221.150390625;94231.23046875;100533.671875;101238.484375;45124.8515625;19483.48046875;53049.14453125;57730.82421875;38323.453125;20243.140625;29841.0078125;19191.263671875;0 0;64058.38671875;77536.1953125 0 BSA_min_22 MULTI 7 394.28345 2752.9332 394.28345 7 4 2 0.933191 -0.373158324533961 3.03959 394.426414364706 0.332 8.71 0 43 66 -1 0 0 NaN 139750 0;26695.6171875;76304.36328125;57246.7734375;73757.1796875;0 0;54148.703125;32666.36328125 0 BSA_min_22 MULTI 7 394.38186 2753.6221 394.38186 14 10 2 0.622114 0.315447720845441 3.45304 394.525502112709 0.458 13.4 0 64 97 -1 0 0 NaN 155680 0;29091.244140625;69578.828125;77155.79296875;56610.517578125;85003.076171875;70512.33203125;28462.962890625;13565.1865234375;22566.7495117188;0;0 0;54600.7578125;36765.5703125 0 BSA_min_22 MULTI 6 394.07606 2358.4127 394.07606 6 4 2 0.41272 0.287849915880997 1.31773 394.243323147747 0.467 6.47 0 74 91 -1 0 0 NaN 92451 0;48372.87109375;52471.859375;17451.779296875;17763.4375;0 22416.4296875;32910.47265625 0 -BSA_min_22 MULTI 6 394.17179 2358.9871 394.17179 22 15 2 0.987103 -0.138031185179898 3.14955 394.339071031536 0.37 22 0 43 97 -1 0 0 NaN 349180 0;22548.84375;78329.1484375;111747.265625;97262.08984375;64858.890625;80292.603515625;95038.1118164062;60715.7724609375;96159.8515625;85527.515625;44065.9921875;57638.953125;36164.12109375;47063.16796875;16167.5224609375;0 41591.2890625;111747.265625 0 +BSA_min_22 MULTI 6 394.17179 2358.9871 394.17179 22 15 2 0.987103 -0.138031185179898 3.14955 394.339071031536 0.37 22 0 43 97 -1 0 0 NaN 349180 0;22548.84375;78329.1484375;111747.265625;97262.08984375;64858.890625;80292.603515625;95038.1118164063;60715.7724609375;96159.8515625;85527.515625;44065.9921875;57638.953125;36164.12109375;47063.16796875;16167.5224609375;0 41591.2890625;111747.265625 0 BSA_min_22 MULTI 6 394.04423 2358.2217 394.04423 24 16 2 0.221742 0.0969597460602927 1.74526 394.211424886737 0.448 24.1 0 37 97 -1 0 0 NaN 272250 0;28384.060546875;21144.88671875;19076.79296875;55673.28515625;24686.7265625;40532.49609375;103507.08203125;150496.1953125;90276.453125;149644.60546875;146599.66796875;64043.509765625;57438.791015625;53873.625;52468.73046875;33116.25;0 0;117130.34375;52621.73828125 0 -BSA_min_22 MULTI 6 394.16224 2358.9298 394.16224 27 15 2 0.929775 -0.19533311025225 0.700174 394.329734820971 0.442 22 0 43 97 -1 0 0 NaN 326390 0;53526.86328125;139278.203125;167341.0546875;169218.708007812;158931.595703125;156074.421875;144977.3359375;180421.71484375;178060.83203125;134684.859375;96171.03125;124551.73046875;101535.296875;72577.7421875;50676.40625;0 0;143124.9375;69991.578125 0 +BSA_min_22 MULTI 6 394.16224 2358.9298 394.16224 27 15 2 0.929775 -0.19533311025225 0.700174 394.329734820971 0.442 22 0 43 97 -1 0 0 NaN 326390 0;53526.86328125;139278.203125;167341.0546875;169218.708007813;158931.595703125;156074.421875;144977.3359375;180421.71484375;178060.83203125;134684.859375;96171.03125;124551.73046875;101535.296875;72577.7421875;50676.40625;0 0;143124.9375;69991.578125 0 BSA_min_22 MULTI 6 394.3051 2359.7869 394.3051 8 6 2 0.786944 -0.338557522553401 3.08543 394.471860751829 0.56 7.7 0 83 97 -1 0 0 NaN 104410 0;15982.3935546875;17364.8920898438;37108.31640625;45490.365234375;57718.673828125;0;0 0;32815.9296875;24902.744140625 0 BSA_min_22 MULTI 6 394.35268 2360.0724 394.35268 14 9 2 0.0724226 -0.0532106866808135 3.6196 394.519681043115 0.408 15.7 0 43 86 -1 0 0 NaN 145380 0;26685.833984375;22032.484375;25448.076171875;52824.548828125;84400.93359375;53068.75;80362.359375;47101.873046875;39565.91015625;0 0;57238.1640625;33680.82421875 0 BSA_min_22 MULTI 5 393.96366 1964.7819 393.96366 9 6 2 0.781918 -0.16188125254871 4.13408 394.16506510048 0.397 10.7 0 49 78 -1 0 0 NaN 79070 0;29083.03515625;28014.017578125;55008.4677734375;51090.73828125;36248.796875;23639.890625;0 23639.890625;36251.8359375 0 @@ -233,29 +233,29 @@ BSA_min_22 MULTI 4 394.22514 1572.8714 394.22514 7 5 2 0.871442 0.107921118935337 1.75183 394.476287415069 0.377 9.06 0 49 74 -1 0 0 NaN 159920 0;21369.591796875;69443.7900390625;73996.05859375;68842;66891.7734375;0 47228.98046875;68842 0 BSA_min_22 MULTI 3 393.92038 1178.7393 393.92038 21 16 2 0.73931 0.15708960334382 0.704268 393.920377527668 0.33 24.1 0 37 97 -1 0 0 NaN 323540 0;14651.552734375;142265.234375;244309.37109375;269978.8125;234692.72265625;218696.89453125;202555.015625;185333.53125;163903.453125;151809.28125;160206.859375;149641.578125;139460.578125;115348.8671875;113040.5625;94948.1953125;0 227392.75;42586.0625 0 BSA_min_22 MULTI 3 394.21789 1179.6318 394.21789 5 3 2 0.631836 0.0492054377111799 3.49326 394.551513778059 0.312 7.29 0 43 64 -1 0 0 NaN 107810 0;45309.2333984375;89964.673828125;40294.69921875;0 30975.443359375;58989.23046875 0 -BSA_min_22 MULTI 1 393.42171 392.41443 393.42171 29 16 2 0.414431 0.193920258190815 1.75365 393.422968054191 0.33 24.1 0 37 97 -1 0 0 NaN 631200 0;34906.74609375;274876.21875;551753.34375;610036.3671875;557135.203125;488966.922851562;496554.361328125;517422.7890625;476947.35546875;414523.611328125;415515.283203125;391735.38671875;372227.640625;322483.767578125;284261.375;248059.1875;0 506473.8125;103562.5546875 0 -BSA_min_22 MULTI 4 394.96328 1575.824 394.96328 22 13 2 0.824032 0.0591534388368018 2.91995 395.21399745127 0.386 20.7 0 43 97 -1 0 0 NaN 463910 0;21975.880859375;258487.95703125;331749.16796875;221259.4140625;383672.25390625;200059.666992188;150644.4609375;191666.1171875;249890.7109375;199966.594726562;165412.125;180872.3125;54084.43359375;66327.359375;0 49464.34765625;287245.84375;0 0 +BSA_min_22 MULTI 1 393.42171 392.41443 393.42171 29 16 2 0.414431 0.193920258190815 1.75365 393.422968054191 0.33 24.1 0 37 97 -1 0 0 NaN 631200 0;34906.74609375;274876.21875;551753.34375;610036.3671875;557135.203125;488966.922851563;496554.361328125;517422.7890625;476947.35546875;414523.611328125;415515.283203125;391735.38671875;372227.640625;322483.767578125;284261.375;248059.1875;0 506473.8125;103562.5546875 0 +BSA_min_22 MULTI 4 394.96328 1575.824 394.96328 22 13 2 0.824032 0.0591534388368018 2.91995 395.21399745127 0.386 20.7 0 43 97 -1 0 0 NaN 463910 0;21975.880859375;258487.95703125;331749.16796875;221259.4140625;383672.25390625;200059.666992188;150644.4609375;191666.1171875;249890.7109375;199966.594726563;165412.125;180872.3125;54084.43359375;66327.359375;0 49464.34765625;287245.84375;0 0 BSA_min_22 MULTI 4 394.90634 1575.5962 394.90634 15 7 3 0.596236 -0.168537813927969 2.5722 394.907084577735 0.323 12.8 0 43 78 -1 0 0 NaN 108620 0;73179.505859375;108064.56640625;120494.015625;65151.970703125;50345.642578125;57270.560546875;0;0 56402.40625;47918.74609375;39444.671875 0 BSA_min_22 MULTI 3 395.20283 1182.5867 395.20283 7 5 2 0.586651 0.00266157487499186 2.75111 395.203258240798 0.355 9.68 0 43 69 -1 0 0 NaN 293680 0;88091.9140625;116518.046875;156502.0234375;148035.046875;84654.5859375;0 148035.046875;25295.36328125;0 0 BSA_min_22 MULTI 7 394.65786 2755.5541 394.65786 15 10 2 0.554086 0.246531057752691 2.02063 394.801409433511 0.414 13.3 0 66 97 -1 0 0 NaN 117380 0;57126.48828125;64093.94921875;68166.63671875;72239.32421875;49776.423828125;49731.388671875;43167;20565.5869140625;0;0;0 0;47888.25;33591.79296875 0 BSA_min_22 MULTI 7 394.68477 2755.7424 394.68477 22 15 2 0.742441 0.434799342656788 1.68324 394.828573703467 0.374 22 0 43 97 -1 0 0 NaN 177570 0;13883.0908203125;92818.353515625;85665.90234375;83582.6484375;90792.94140625;96959.46484375;72970.93359375;74413.486328125;58598.296875;43004.6328125;12363.267578125;44266.078125;30463.052734375;16636.265625;17143.962890625;0 0;75362.6953125;40317.0078125 0 BSA_min_22 MULTI 7 394.86846 2757.0283 394.86846 24 15 2 0.0282537 -0.279979308430029 1.24041 395.011653123086 0.418 22 0 43 97 -1 0 0 NaN 209230 0;18654.876953125;36715.421875;37574.76953125;77190.75;53829.7734375;114243.3203125;100353.048828125;118578.83203125;88826.123046875;89560.28515625;86318.171875;80725.533203125;47546.142578125;51982.2294921875;38465.4140625;0 0;78472.8828125;50507.38671875 0 -BSA_min_22 MULTI 7 395.07654 2758.4848 395.07654 20 15 2 0.484829 0.175926216670632 2.42684 395.219956996843 0.45 22 0 43 97 -1 0 0 NaN 553120 0;153179.140625;114397.75;138355.125;192718.171875;92873.27734375;102349.915039062;111826.552734375;275639.607421875;176344.766601562;150528.88671875;99192.21875;142390.4375;124506.3203125;55537.67578125;0;0 27057.576171875;248582.03125 0 +BSA_min_22 MULTI 7 395.07654 2758.4848 395.07654 20 15 2 0.484829 0.175926216670632 2.42684 395.219956996843 0.45 22 0 43 97 -1 0 0 NaN 553120 0;153179.140625;114397.75;138355.125;192718.171875;92873.27734375;102349.915039063;111826.552734375;275639.607421875;176344.766601563;150528.88671875;99192.21875;142390.4375;124506.3203125;55537.67578125;0;0 27057.576171875;248582.03125 0 BSA_min_22 MULTI 7 395.02687 2758.1371 395.02687 7 5 2 0.137132 -0.171610869486813 2.33151 395.314041412396 0.33 9.68 0 43 69 -1 0 0 NaN 255910 0;31486.76171875;95943.41796875;139730.33984375;46589.6484375;35353.53125;0 0;65342.75390625;74387.5859375 0 -BSA_min_22 MULTI 7 395.04337 2758.2526 395.04337 19 14 2 0.252649 -0.0561472110434806 1.82012 395.186926711818 0.36 21.8 0 37 96 -1 0 0 NaN 261970 0;19924.2578125;48261.16796875;121990.546875;70815.576171875;94814.2734375;103149.779296875;109615.290039062;58100.2265625;42276.83203125;46665.171875;38206.62109375;77131.8515625;41189.2578125;46805.38671875;0 0;78337.734375;60347.80859375 0 +BSA_min_22 MULTI 7 395.04337 2758.2526 395.04337 19 14 2 0.252649 -0.0561472110434806 1.82012 395.186926711818 0.36 21.8 0 37 96 -1 0 0 NaN 261970 0;19924.2578125;48261.16796875;121990.546875;70815.576171875;94814.2734375;103149.779296875;109615.290039063;58100.2265625;42276.83203125;46665.171875;38206.62109375;77131.8515625;41189.2578125;46805.38671875;0 0;78337.734375;60347.80859375 0 BSA_min_22 MULTI 7 395.05357 2758.3241 395.05357 25 15 2 0.324059 0.0152296274404762 3.14001 395.196600575411 0.312 22 0 43 97 -1 0 0 NaN 290720 0;58025.19921875;158741.46875;94279.515625;97624.541015625;93914.958984375;78374.78125;113970.533203125;114492.25;51164.890625;83308.376953125;100738.193359375;89159.669921875;55648.73828125;50591.76953125;0;0 0;113922.953125;44818.515625 0 BSA_min_22 MULTI 7 395.36985 2760.538 395.36985 13 14 2 0.538024 0.228176724665445 2.58443 395.51331959039 0.377 19.9 0 49 97 -1 0 0 NaN 216590 0;35235.2734375;46236.12890625;68024.345703125;107934.98828125;53446.6376953125;31950.509765625;25287.2822265625;18624.0546875;23863.693359375;14489.66015625;13206.0888671875;0;0;0;0 32992.22265625;74942.765625 0 BSA_min_22 MULTI 6 395.14677 2364.837 395.14677 14 9 2 0.83695 -0.290874887263726 3.0578 395.146065998513 0.45 12.3 0 69 97 -1 0 0 NaN 141390 0;30476.447265625;80247.9453125;53712.328125;65771.1796875;71521.828125;51782.3125;15286.21875;15999.3134765625;12255.224609375;0 43739.84765625;36508.09765625 0 -BSA_min_22 MULTI 6 395.30043 2365.7589 395.30043 27 15 2 0.758896 -0.369352679183066 1.05071 395.467797147432 0.352 22 0 43 97 -1 0 0 NaN 284000 0;19736.2265625;113368.01171875;124563.6015625;136618.779296875;113364.86328125;103404.27734375;128713.1484375;100545.29296875;74261.509765625;103592.211914062;79602.921875;88673.958984375;61328.20703125;38161.46875;44829.12109375;0 51408.4609375;90889.4609375 0 +BSA_min_22 MULTI 6 395.30043 2365.7589 395.30043 27 15 2 0.758896 -0.369352679183066 1.05071 395.467797147432 0.352 22 0 43 97 -1 0 0 NaN 284000 0;19736.2265625;113368.01171875;124563.6015625;136618.779296875;113364.86328125;103404.27734375;128713.1484375;100545.29296875;74261.509765625;103592.211914063;79602.921875;88673.958984375;61328.20703125;38161.46875;44829.12109375;0 51408.4609375;90889.4609375 0 BSA_min_22 MULTI 4 394.75216 1574.9795 394.75216 7 5 2 0.979523 0.215032167173149 4.71805 395.003713546908 0.35 9.68 0 43 69 -1 0 0 NaN 129760 0;11905.603515625;45391.83203125;61529.587890625;68418.9814453125;0;0 31393.857421875;43523.4765625 0 BSA_min_22 MULTI 4 394.91492 1575.6306 394.91492 18 14 2 0.630581 -0.13420937866249 3.09493 395.165702341053 0.365 19.9 0 49 97 -1 0 0 NaN 138720 0;57247.0390625;63893.33203125;99277.734375;58111.4609375;87355.412109375;72944.16015625;73385.09765625;46945.8046875;44055.2421875;29965.162109375;29654.380859375;27215.400390625;0;0;0 28738.109375;70539.625 0 BSA_min_22 MULTI 4 394.97568 1575.8736 394.97568 25 17 2 0.873616 0.108714182482117 1.24586 395.226412474303 0.317 26.2 0 31 97 -1 0 0 NaN 1772300 0;12836.6162109375;13474.505859375;191878.65625;594452.5625;261519;554196.26953125;492820.794921875;254525.955078125;506720.9375;544897.12890625;213293.677734375;374907.203125;189667.650390625;219205.5625;297694.21875;259599.75;234214.390625;0 27650.53125;594452.5625 1 38 1 BSA_min_22 MULTI 3 394.92187 1181.7438 394.92187 19 15 2 0.743769 0.160167016592595 2.15916 395.256306272858 0.315 22 0 43 97 -1 0 0 NaN 503050 0;169140.9375;419773.9375;289878.34375;283900.255859375;157842.62109375;188367.404296875;131717.46875;132337.875;117122.40234375;101906.9296875;118849.7734375;266287.8125;277657.34375;244373.71875;0;0 57918.046875;372262.3125 0 BSA_min_22 MULTI 7 395.69959 2762.8462 395.69959 30 15 3 0.846218 -0.464691263555778 1.89562 395.699838911289 0.382 22 0 43 97 -1 0 0 NaN 230820 0;39996.9453125;113123.828125;110890.515625;115023.81640625;117881.99609375;109649.91796875;85727.173828125;142931.66796875;168322.9609375;109897.76953125;98960.94921875;68568.9697265625;53737.236328125;25071.953125;17432.263671875;0 77035.8203125;68077.203125;63041.9296875 0 -BSA_min_22 MULTI 7 395.59739 2762.1308 395.59739 41 17 3 0.1308 -0.179780163246505 0.308829 395.740655704724 0.33 26.2 0 31 97 -1 0 0 NaN 70344000 0;125929.3828125;2596530.5;18267248;34380029.3710938;38409239.3164062;35327036.9042969;32211524.3496094;34205179.1074219;34274613.8945312;30896484.5273438;28897172.234375;27842781.9882812;24248908.2480469;23051577.046875;20402308.1035156;19965222.0126953;17419744;0 0;38365940;82125.7734375;76340.796875 0 +BSA_min_22 MULTI 7 395.59739 2762.1308 395.59739 41 17 3 0.1308 -0.179780163246505 0.308829 395.740655704724 0.33 26.2 0 31 97 -1 0 0 NaN 70344000 0;125929.3828125;2596530.5;18267248;34380029.3710938;38409239.3164063;35327036.9042969;32211524.3496094;34205179.1074219;34274613.8945313;30896484.5273438;28897172.234375;27842781.9882813;24248908.2480469;23051577.046875;20402308.1035156;19965222.0126953;17419744;0 0;38365940;82125.7734375;76340.796875 0 BSA_min_22 MULTI 7 395.82946 2763.7553 395.82946 26 15 3 0.75531 0.443982600983418 1.92583 395.97255816651 0.436 22 0 43 97 -1 0 0 NaN 270400 0;28605.341796875;58565.96875;56046.38671875;129610.4609375;76897.59765625;156062.8359375;199384.26171875;134750.537109375;77265.5615234375;47459.052734375;71354.146484375;48041.76953125;53727.80078125;28559.880859375;0;0 68010.6953125;103372.3046875;76228.875 0 BSA_min_22 MULTI 6 395.58482 2367.4652 395.58482 30 15 3 0.465243 0.336208799243195 1.26506 395.751851286769 0.406 22 0 43 97 -1 0 0 NaN 698670 0;154795.046875;311432.560546875;223417.7265625;365602.65625;298036.1171875;266075.12109375;435848.2890625;294747.0234375;221623.58984375;227830.09765625;164277.25;123989.5234375;83334.546875;91197.828125;127409.7734375;0 0;325950.1875;61205.62109375;67986.2421875 0 -BSA_min_22 MULTI 6 395.59712 2367.539 395.59712 32 15 3 0.539039 0.409970572966358 2.17196 395.764469758265 0.322 22 0 43 97 -1 0 0 NaN 374770 0;35952.046875;299935.046875;180789.4140625;116987.9453125;227201.19921875;140053.2734375;173726.7265625;80702.54296875;111395.478515625;110174.2109375;76151.150390625;107621.666015625;128652.704101562;85613.25;49009.01171875;0 44962.0234375;193206.578125;73236.03125 0 +BSA_min_22 MULTI 6 395.59712 2367.539 395.59712 32 15 3 0.539039 0.409970572966358 2.17196 395.764469758265 0.322 22 0 43 97 -1 0 0 NaN 374770 0;35952.046875;299935.046875;180789.4140625;116987.9453125;227201.19921875;140053.2734375;173726.7265625;80702.54296875;111395.478515625;110174.2109375;76151.150390625;107621.666015625;128652.704101563;85613.25;49009.01171875;0 44962.0234375;193206.578125;73236.03125 0 BSA_min_22 MULTI 6 395.64885 2367.8495 395.64885 21 10 3 0.849458 -0.279752832339454 2.20184 395.984386910298 0.44 16.7 0 43 88 -1 0 0 NaN 206780 0;60881.162109375;114040.765625;139841.466796875;106945.056640625;90718.966796875;84552.7421875;114305.58984375;26762.2265625;40758.7890625;76996.2578125;0 43847.328125;76996.2578125;77579.046875 0 BSA_min_22 MULTI 6 395.55395 2367.2801 395.55395 31 15 3 0.280058 0.15110885310105 5.22699 395.72019339255 0.396 22 0 43 97 -1 0 0 NaN 407230 0;50695.23828125;119864.22265625;93085.966796875;103338.29296875;91475.8359375;135910.26953125;233286.77734375;142926.5078125;66303.298828125;86969.7578125;116475.2421875;126317.7734375;41971.9609375;56787.7421875;74444.796875;0 0;199009.796875;57830.67578125;62634.66796875 0 BSA_min_22 MULTI 5 395.55707 1972.749 395.55707 8 4 3 0.748968 -0.198496418072182 1.97312 395.757612007146 0.316 8.71 0 43 66 -1 0 0 NaN 230330 0;69594.125;196915.5;162891.53515625;106324.7578125;0 44033.75390625;109864.9375;45820.09765625 0 @@ -277,7 +277,7 @@ BSA_min_22 MULTI 5 396.18133 1975.8703 396.18133 26 15 3 0.870257 -0.0786435341995002 1.77507 396.381882275008 0.376 22 0 43 97 -1 0 0 NaN 259360 0;62945.0625;91496.26171875;165008.3359375;111530.572265625;108104.2890625;124215.84765625;123768.265625;107063.744140625;94330.634765625;37565.0703125;42644.48046875;17203.255859375;20834.56640625;31588.4609375;0;0 92182.0234375;115746.4296875;36395.91796875 0 BSA_min_22 MULTI 4 396.16898 1580.6468 396.16898 8 4 3 0.646801 -0.120296254004643 3.37007 396.170317672503 0.567 5.37 0 88 97 -1 0 0 NaN 77701 0;31473.314453125;43035.17578125;69642.6376953125;49545.841796875;0 38898.59375;26592.255859375;18071.05859375 0 BSA_min_22 MULTI 4 396.22714 1580.8795 396.22714 24 14 3 0.879471 0.112266049975915 1.84609 396.227722807074 0.37 19.9 0 49 97 -1 0 0 NaN 276250 0;100294.4140625;134338.502929688;126085.013671875;114112.890625;86809.03515625;102691.681640625;108735.376953125;71561.6328125;37363.640625;45713.51953125;44989.6015625;57047.7890625;61863.6796875;46110.3125;0 105042.5;36802.23046875;32999.1875 0 -BSA_min_22 MULTI 3 396.24175 1185.7034 396.24175 29 16 3 0.703425 0.118001783409682 0.279321 396.241771603198 0.33 24.1 0 37 97 -1 0 0 NaN 10610000 0;563748.75;5060442.07226562;9259158.28808594;10160762.9296875;9395714.96191406;8551321.99414062;9041754.23828125;9350800.8359375;7770317.89257812;7251302.91113281;7061966.9296875;6069464;5725003;5225852.5;5059575.5;4519369.5;0 10092505;42978.8359375;30076.92578125 0 +BSA_min_22 MULTI 3 396.24175 1185.7034 396.24175 29 16 3 0.703425 0.118001783409682 0.279321 396.241771603198 0.33 24.1 0 37 97 -1 0 0 NaN 10610000 0;563748.75;5060442.07226563;9259158.28808594;10160762.9296875;9395714.96191406;8551321.99414063;9041754.23828125;9350800.8359375;7770317.89257813;7251302.91113281;7061966.9296875;6069464;5725003;5225852.5;5059575.5;4519369.5;0 10092505;42978.8359375;30076.92578125 0 BSA_min_22 MULTI 7 396.11319 2765.7414 396.11319 7 5 2 0.741427 0.429185775058158 2.41367 396.255824688359 0.517 6.3 0 86 97 -1 0 0 NaN 136470 0;40808.2265625;57011.79296875;29270.8408203125;38379.8203125;36980.92578125;0 0;40808.2265625;23348.8359375 0 BSA_min_22 MULTI 7 396.16517 2766.1053 396.16517 6 4 2 0.105265 -0.207143730080134 2.99421 396.308221788874 0.54 4.99 0 86 97 -1 0 0 NaN 88871 0;11782.1845703125;21169.572265625;48525.712890625;38566.970703125;0 0;30068.689453125;21169.572265625 0 BSA_min_22 MULTI 7 396.19478 2766.3125 396.19478 18 13 2 0.31253 2.58537593254005E-05 2.83917 396.337948554765 0.32 19.7 0 43 96 -1 0 0 NaN 177870 0;16485.599609375;53189.734375;86570.30078125;64389.537109375;56773.8828125;79258.96875;77289.46484375;56454.193359375;55138.9482421875;53823.703125;0;0;0;0 0;53189.734375;38496.01953125 0 @@ -290,7 +290,7 @@ BSA_min_22 MULTI 6 396.14528 2370.828 396.14528 4 2 2 0.828049 -0.302531635460127 3.11594 396.312966148848 0.573 3.25 0 94 97 -1 0 0 NaN 67569 0;36861.9853515625;37351.0581054688;0 0;29335.05078125;20877.37890625 0 BSA_min_22 MULTI 6 396.24622 2371.4337 396.24622 7 5 2 0.433675 0.302815977689988 3.35349 396.413764220522 0.365 9.68 0 43 69 -1 0 0 NaN 132470 0;26548.908203125;15691.0927734375;44293.14453125;73228.859375;33215.15625;0 0;47936.84765625;25292.01171875 0 BSA_min_22 MULTI 6 396.75368 2374.4784 396.75368 9 6 2 0.478442 0.346182398956444 2.5791 396.752950889401 0.439 10 0 58 86 -1 0 0 NaN 101300 0;24076.396484375;18033.791015625;31063.642578125;45911.505859375;42891.818359375;14956.060546875;0 25074.09765625;21674.6171875 0 -BSA_min_22 MULTI 5 396.6005 1977.9661 396.6005 6 4 2 0.966129 0.0162641689253178 3.16698 396.600335041998 0.475 6.47 0 74 91 -1 0 0 NaN 83600 0;46992.4658203125;42767.8325195312;53187.3125;0;0 36567.29296875;31959.33984375 0 +BSA_min_22 MULTI 5 396.6005 1977.9661 396.6005 6 4 2 0.966129 0.0162641689253178 3.16698 396.600335041998 0.475 6.47 0 74 91 -1 0 0 NaN 83600 0;46992.4658203125;42767.8325195313;53187.3125;0;0 36567.29296875;31959.33984375 0 BSA_min_22 MULTI 4 396.43154 1581.697 396.43154 11 9 2 0.697037 -0.0705436862217539 3.03303 396.432372113522 0.413 12.4 0 64 96 -1 0 0 NaN 79707 0;23090.1953125;54362.283203125;57042.50390625;47592.541015625;22662.294921875;25021.40625;18484.884765625;16784.12109375;0;0 32942.62890625;27188.6953125 0 BSA_min_22 MULTI 4 396.45269 1581.7817 396.45269 11 8 2 0.781658 0.0140379496970127 3.02173 396.453409928799 0.359 12.5 0 55 88 -1 0 0 NaN 86606 0;62406.267578125;45019.7109375;61980.08984375;42392.1728515625;59890.216796875;19887.259765625;0;0;0 39037.375;25073.767578125 0 BSA_min_22 MULTI 3 396.26459 1185.7719 396.26459 7 4 2 0.771934 0.186479401351562 4.36845 396.265918189841 0.541 4.99 0 86 97 -1 0 0 NaN 67724 0;29835.392578125;56513.3515625;52038.453125;46701.318359375;0 39609.796875;23090.841796875 0 @@ -305,12 +305,12 @@ BSA_min_22 MULTI 3 394.45933 1180.3562 394.45933 5 3 2 0.356166 -0.226798026169945 3.16273 394.458898010745 0.31 7.29 0 43 64 -1 0 0 NaN 87949 0;42475.1494140625;47303.861328125;44332.78125;0 44332.78125;26868.34765625 0 BSA_min_22 MULTI 2 396.73626 791.45796 396.73626 4 2 2 0.457961 0.0538903217311599 5.19041 396.734514130445 0.312 5.72 0 43 58 -1 0 0 NaN 63300 0;29468.74609375;57381.1328125;0 30745.185546875;26635.947265625 0 BSA_min_22 MULTI 2 453.69221 905.36986 453.69221 26 13 3 0.369864 -0.0866065145265793 0.313871 453.691994734434 0.241 22.9 0 25 88 -1 0 0 NaN 694660 0;293228.6953125;556979.58984375;679035.4609375;522320.310546875;286065.44921875;249094.8671875;129826.359375;123892.859375;74728.810546875;39294.5390625;21571.177734375;34342.0078125;27373.82421875;0 453671.90625;195729.671875;43666.18359375 1 32 0 -BSA_min_22 MULTI 3 500.87047 1499.5896 500.87047 62 22 4 0.589587 -0.140224020555252 0.159313 500.870347433963 0.161 36.4 0 1 97 -1 0 0 NaN 1158000 0;16991.591796875;288196.084960938;668830.044433594;1142234.765625;1126550.59570312;965687.87109375;986516.86328125;767828.125;596653.40625;706000.5234375;485097.2734375;436358.3515625;346468.078125;320866;236072.2421875;257050.6796875;181943.390625;130628.7890625;121601.98828125;155852.4609375;133406.640625;104739.58203125;0 546065.125;391507.6875;165961.859375;54174.296875 1 16 0 +BSA_min_22 MULTI 3 500.87047 1499.5896 500.87047 62 22 4 0.589587 -0.140224020555252 0.159313 500.870347433963 0.161 36.4 0 1 97 -1 0 0 NaN 1158000 0;16991.591796875;288196.084960938;668830.044433594;1142234.765625;1126550.59570313;965687.87109375;986516.86328125;767828.125;596653.40625;706000.5234375;485097.2734375;436358.3515625;346468.078125;320866;236072.2421875;257050.6796875;181943.390625;130628.7890625;121601.98828125;155852.4609375;133406.640625;104739.58203125;0 546065.125;391507.6875;165961.859375;54174.296875 1 16 0 BSA_min_22 MULTI 1 906.37748 905.3702 906.37748 8 5 2 0.370201 -0.0862687979583825 0.914028 906.377860952374 0.258 12 0 25 58 -1 0 0 NaN 143740 0;23971.712890625;90326.19140625;128069.068359375;81217.318359375;54232.390625;0 105860.90625;30386.013671875 1 41 0 BSA_min_22 MULTI 2 935.91342 1869.8123 935.91342 21 12 2 0.812292 -0.0878217718895939 0.496771 935.91350819075 0.156 24 0 1 69 -1 0 0 NaN 200260 0;17667.55859375;77291.26171875;123691.6875;133587.94921875;135624.75;93765.98828125;87180.830078125;122837.9140625;90139.55859375;37594.296875;51465.1953125;19781.703125;0 71307.140625;66282.546875 0 BSA_min_22 MULTI 2 395.13446 788.25436 395.13446 4 2 2 0.254361 -0.148236361662498 0.142536 395.134461461057 0.33 5.19 0 49 64 -1 0 0 NaN 119400 0;79295.419921875;108238.1796875;0 58758.515625;49479.6640625 0 -BSA_min_22 MULTI 7 396.42222 2767.9046 396.42222 6 5 2 0.904601 -0.408634649216765 2.77132 396.709379790159 0.32 9.06 0 49 74 -1 0 0 NaN 144410 0;78853.62109375;57544.736328125;17632.3930664062;15273.5849609375;0;0 0;37553.53515625;43427.4296875 0 -BSA_min_22 MULTI 1 754.31356 753.30629 754.31356 23 18 2 0.306285 -0.0802354488871515 0.459769 754.313442953766 0.174 32 0 1 91 -1 0 0 NaN 537270 0;62108.85546875;214680.84375;347400.125;454579.4375;493397.40234375;450814.305664062;313056.833984375;252693.529296875;328014.890625;144546.890625;112825.453125;54357.984375;79625.546875;59104.59375;36443.96484375;63006.140625;46461.51953125;22655.73046875;0 458757.125;34640.27734375 0 +BSA_min_22 MULTI 7 396.42222 2767.9046 396.42222 6 5 2 0.904601 -0.408634649216765 2.77132 396.709379790159 0.32 9.06 0 49 74 -1 0 0 NaN 144410 0;78853.62109375;57544.736328125;17632.3930664063;15273.5849609375;0;0 0;37553.53515625;43427.4296875 0 +BSA_min_22 MULTI 1 754.31356 753.30629 754.31356 23 18 2 0.306285 -0.0802354488871515 0.459769 754.313442953766 0.174 32 0 1 91 -1 0 0 NaN 537270 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0;60342.26171875;85916.54296875;41165.546875;0;0 0;38682.83984375;47233.703125 0 @@ -318,7 +318,7 @@ BSA_min_22 MULTI 5 396.43146 1977.1209 396.43146 6 4 2 0.120901 0.171425363494109 2.78574 396.431775000608 0.338 7.57 0 49 69 -1 0 0 NaN 125320 0;37962.12890625;63341.203125;66582.8271484375;29869.810546875;0 37962.12890625;37962.125 0 BSA_min_22 MULTI 2 752.27909 1502.5436 752.27909 7 5 2 0.543633 -0.187536927608335 2.2194 752.280389619958 0.357 8.58 0 55 78 -1 0 0 NaN 173370 0;117664.51953125;114339.611328125;127373.67578125;41577.89453125;0;0 94430.59375;69377.7265625 0 BSA_min_22 MULTI 2 875.33468 1748.6548 875.33468 6 4 2 0.654806 -0.18957496429789 0.878409 875.335080435537 0.365 7.04 0 58 78 -1 0 0 NaN 157110 0;107543.91015625;71314.6796875;55804.640625;48478.85546875;0 61297.875;46246.03515625 0 -BSA_min_22 MULTI 2 1146.0435 2290.0724 1146.0435 49 15 5 0.0723981 -0.0210351951855046 0.32582 1146.54513983361 0.313 22.8 0 37 97 -1 0 0 NaN 1245400 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0;45704.11328125;25844.404296875 0 BSA_min_22 MULTI 2 529.76098 1057.5074 529.76098 21 13 2 0.507397 -0.0190562747097829 0.379699 529.760760443613 0.278 24.8 0 13 83 -1 0 0 NaN 243770 0;16601.095703125;67474.3974609375;114806.86328125;189817.265625;199300.9296875;210062.3828125;183338.77734375;159277.8125;100665.490234375;68340.5078125;51033.26171875;24265.4609375;20599.826171875;0 137280.359375;72782.0234375 2 61;12 0;1 BSA_min_22 MULTI 2 570.73642 1139.4583 570.73642 16 11 2 0.458282 -0.105868363684522 0.310629 570.736293742469 0.312 19.9 0 31 86 -1 0 0 NaN 362050 0;23898.521484375;71367.7265625;151390.07421875;305144.359375;196738.392578125;118234.34765625;113576.390625;80988.439453125;41980.1171875;31130.9091796875;0;0 218145;86999.359375 1 56 0 @@ -336,70 +336,69 @@ BSA_min_22 MULTI 6 700.97055 4199.7796 700.97055 6 5 2 0.779613 -0.192285176676705 1.38546 701.30426282667 0.407 8.44 0 64 86 -1 0 0 NaN 160290 0;37690.84765625;25765.375;29776.3828125;60132.931640625;19141.548828125;0 0;0;37690.84765625;26345.541015625 0 BSA_min_22 MULTI 2 765.45976 1528.905 765.45976 28 12 3 0.904974 0.161677563443845 0.25444 765.459897692161 0.381 17.6 0 49 96 -1 0 0 NaN 414350 0;122028.73828125;148215.8125;258658.09765625;373723.0625;342973.9296875;318471.69921875;185246.283203125;128558.404296875;89795.896484375;53105.4970703125;29223.703125;14244.728515625;0 186214.75;126744.3671875;71294.1953125 2 65;62 0;1 BSA_min_22 MULTI 5 848.96852 4239.8062 848.96852 5 3 2 0.806213 -0.184097865966578 0.588041 849.570261489933 0.479 5.5 0 74 88 -1 0 0 NaN 220120 0;65940.97265625;96653.76953125;36134.5859375;0 0;0;38991.83984375;57661.9296875 0 -BSA_min_22 MULTI 5 371.01124 1850.0198 371.01124 7 5 2 0.0198354 0.128826246002063 0.341625 371.011232239875 0.497 7.96 0 69 91 -1 0 0 NaN 128390 0;53226.40625;38861.0859375;69610.953125;85642.9375;56157.2734375;0 65222.8203125;20420.1171875 0 -BSA_min_22 MULTI 7 394.73451 2756.0906 394.73451 6 5 2 0.0906039 -0.217197776989451 2.617 394.877289153733 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0.546868 394.659349658505 0.51 6.39 0 83 97 -1 0 0 NaN 78554 0;23294.21484375;71209.34765625;38429.873046875;37786.111328125;33619.76953125;0 37190.15625;34019.19140625 0 -BSA_min_22 MULTI 3 522.59015 1564.7486 522.59015 41 16 3 0.74863 -0.0111539198278479 0.381324 522.590407912857 0.312 24.9 0 31 97 -1 0 0 NaN 509170 0;17532.544921875;98336.236328125;244543.9765625;459248.328125;250687.85546875;266372.95703125;260845.65625;185297.212890625;304644.328125;209925.5390625;122928.306640625;141856.734375;132056.611328125;69832.736328125;12020.98828125;13232.6201171875;0 189040.34375;186221.9375;83986.046875 2 54;45 0;1 -BSA_min_22 MULTI 2 541.29698 1080.5794 541.29698 47 16 3 0.579408 0.0423416157491374 0.200563 541.296818756211 0.374 24.1 0 37 97 -1 0 0 NaN 1072100 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41293.703125;88180.953125;43045.73828125 1 70 1 -BSA_min_22 MULTI 6 395.51945 2367.073 395.51945 7 4 2 0.0730415 -0.0558121140675212 2.42955 395.686412715387 0.497 5.37 0 83 96 -1 0 0 NaN 114090 0;64751.865234375;31003.2255859375;45389.0263671875;10971.7890625;0 21982.533203125;42769.33203125 0 -BSA_min_22 MULTI 6 396.56464 2373.3442 396.56464 6 5 2 0.344183 0.212444519401743 4.77976 396.731764734848 0.51 6.39 0 83 97 -1 0 0 NaN 86898 0;19360.068359375;48035.755859375;40026.0400390625;22587.130859375;0;0 0;27730.85546875;20304.900390625 0 -BSA_min_22 MULTI 3 664.96367 1991.8692 664.96367 9 6 2 0.869195 -0.087064578305899 0.743187 664.963640858534 0.517 9.1 0 69 94 -1 0 0 NaN 123980 0;21742.96484375;23168.087890625;44598.666015625;50049.59765625;78878.5078125;29214.33203125;0 53780.4140625;29214.33203125 0 -BSA_min_22 MULTI 2 706.30553 1410.5965 706.30553 13 9 2 0.596507 -0.0923669795242859 1.07432 706.305218394963 0.51 12.4 0 64 96 -1 0 0 NaN 91518 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--- a/test-data/mqpar/txt/mqpar.xml Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/txt/mqpar.xml Mon Jun 19 17:02:17 2023 +0000 @@ -112,10 +112,9 @@ <variationMode>none</variationMode> <useSeriesReporters>False</useSeriesReporters> <name>session1</name> - <maxQuantVersion>1.6.17.0</maxQuantVersion> + <maxQuantVersion>2.0.3.0</maxQuantVersion> <pluginFolder/> <numThreads>1</numThreads> - <batchSize>1</batchSize> <emailAddress/> <smtpHost/> <emailFromAddress/>
--- a/test-data/mqpar/txt/mzRange.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/txt/mzRange.txt Mon Jun 19 17:02:17 2023 +0000 @@ -171,166 +171,166 @@ BSA_min_21 287.061454772949 0 0 0 0 0 0 NaN 0 0 BSA_min_21 288.061454772949 0 0 0 0 0 0 NaN 0 0 BSA_min_21 289.061454772949 0 0 0 0 0 0 NaN 0 0 -BSA_min_21 290.061454772949 0.01844 0.000834 0.0008779 0 4.39E-05 0 0 2.195E-05 0 0 -BSA_min_21 291.061454772949 0.3184 0.01441 0.01516 0 0.0007582 0 0 0.0003791 0 0 -BSA_min_21 292.061454772949 0.6184 0.02798 0.02945 0 0.001472 0 0 0.0007362 0 0 -BSA_min_21 293.061454772949 0.9184 0.04155 0.04374 0 0.002187 0 0 0.001093 0 0 -BSA_min_21 294.061454772949 1.218 0.05512 0.05802 0 0.002901 0 0 0.001451 0 0 -BSA_min_21 295.061454772949 1.518 0.06869 0.07231 0 0.003615 0 0 0.001808 0 0 -BSA_min_21 296.061454772949 1.818 0.08226 0.08659 0 0.00433 0 0 0.002165 0 0 -BSA_min_21 297.061454772949 2.118 0.09583 0.1009 0 0.005044 0 0 0.002522 0 0 -BSA_min_21 298.061454772949 2.418 0.1094 0.1152 0 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338.061454772949 15.89 0.7542 0.4009 0 0.02004 0 0 0.007143 0 0 -BSA_min_21 339.061454772949 16.35 0.776 0.4152 0 0.02076 0 0 0.007143 0 0 -BSA_min_21 340.061454772949 16.81 0.7978 0.4294 0 0.02147 0 0 0.007143 0 0 -BSA_min_21 341.061454772949 17.28 0.8196 0.4437 0 0.02219 0 0 0.007143 0 0 -BSA_min_21 342.061454772949 17.74 0.8413 0.458 0 0.0229 0 0 0.007143 0 0 -BSA_min_21 343.061454772949 18.21 0.8631 0.4723 0 0.02362 0 0 0.007143 0 0 -BSA_min_21 344.061454772949 18.67 0.8849 0.4866 0 0.02433 0 0 0.007143 0 0 -BSA_min_21 345.061454772949 19.14 0.9067 0.5009 0 0.02504 0 0 0.007143 0 0 -BSA_min_21 346.061454772949 19.6 0.9285 0.5152 0 0.02576 0 0 0.007143 0 0 -BSA_min_21 347.061454772949 20.06 0.9503 0.5294 0 0.02647 0 0 0.007143 0 0 -BSA_min_21 348.061454772949 20.53 0.9721 0.5437 0 0.02719 0 0 0.007143 0 0 -BSA_min_21 349.061454772949 20.99 0.9938 0.558 0 0.0279 0 0 0.007143 0 0 -BSA_min_21 350.061454772949 21.45 1.015 0.5727 0 0.02864 0 0 0.007143 0 0 -BSA_min_21 351.061454772949 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0.009766 0 0 0 0 NaN 0 0 +BSA_min_22 1703.18692779541 0.1703 0.008516 0 0 0 0 NaN 0 0 +BSA_min_22 1704.18692779541 0.1453 0.007266 0 0 0 0 NaN 0 0 +BSA_min_22 1705.18692779541 0.1203 0.006016 0 0 0 0 NaN 0 0 +BSA_min_22 1706.18692779541 0.09533 0.004766 0 0 0 0 NaN 0 0 +BSA_min_22 1707.18692779541 0.07033 0.003516 0 0 0 0 NaN 0 0 +BSA_min_22 1708.18692779541 0.04533 0.002266 0 0 0 0 NaN 0 0 +BSA_min_22 1709.18692779541 0.02033 0.001016 0 0 0 0 NaN 0 0 BSA_min_22 1710.18692779541 0 0 0 0 0 0 NaN 0 0 BSA_min_22 1711.18692779541 0 0 0 0 0 0 NaN 0 0 BSA_min_22 1712.18692779541 0 0 0 0 0 0 NaN 0 0
--- a/test-data/mqpar/txt/parameters.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/txt/parameters.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,5 +1,5 @@ Parameter Value -Version 1.6.17.0 +Version 2.0.3.0 User name niko Machine name DESKTOP-I3UDKML Date of writing 08/05/2021 17:10:11 @@ -46,8 +46,9 @@ Write allPeptides table True Write mzRange table True Write DIA fragments table False +Write DIA fragments quant table False Write pasefMsmsScans table True -Write accumulatedPasefMsmsScans table True +Write accumulatedMsmsScans table True Max. peptide mass [Da] 4600 Min. peptide length for unspecific search 8 Max. peptide length for unspecific search 25
--- a/test-data/mqpar/txt/summary.txt Tue Jan 31 18:14:40 2023 +0000 +++ b/test-data/mqpar/txt/summary.txt Mon Jun 19 17:02:17 2023 +0000 @@ -1,4 +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 0 124 40 0 84 10 6 0 4 8.1 15 0 4.8 10 1031 56 5.4 1 1.8 110 34 33 31 36 6 18 + 0.89167 1.1143 0.66988 0.8615 -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 1 1675 61 3.6 1 1.6 294 43 41 15 15 10 23 + 0.73592 0.87072 0.46838 0.52262 -Total 41 159 0 225 93 0 132 13 9 0 4 5.8 9.7 0 3 11 2706 404 77 74 19 21 16 21 0.84717 1.0505 0.61231 0.77985 +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 0 124 40 0 84 10 6 0 4 8.1 15 0 4.8 10 1028 56 5.4 1 1.8 110 34 33 31 36 6 18 + 0.89167 1.1143 0.66988 0.8615 +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 1.6 293 43 41 15 15 10 23 + 0.73592 0.87072 0.46838 0.52262 +Total 41 159 0 225 93 0 132 13 9 0 4 5.8 9.7 0 3 12 2703 403 77 74 19 21 16 21 0.84717 1.0505 0.61231 0.77985