Mercurial > repos > iracooke > xtandem
changeset 14:9d6e0ad4d600 draft
Docker support and update for protk 1.4
| author | iracooke |
|---|---|
| date | Thu, 26 Mar 2015 19:53:53 -0400 |
| parents | c60d1f18fd85 |
| children | 0faaab4f192a |
| files | README README.rst repository_dependencies.xml tandem.xml tandem_to_pepxml.xml test-data/tandem_to_pepxml_test.tandem test-data/testdb.fasta test-data/tiny.mzML tool-data/tandem_mods.loc.sample |
| diffstat | 9 files changed, 1619 insertions(+), 59 deletions(-) [+] |
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--- a/README Tue Jul 01 11:06:33 2014 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,6 +0,0 @@ -Galaxy wrapper for running the X!Tandem search engine and converting results to pepXML - -Requirements: -This package uses protk and the trans_proteomic_pipeline. These must be installed separately. - -For instructions please see: https://github.com/iracooke/protk/#galaxy-integration \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.rst Thu Mar 26 19:53:53 2015 -0400 @@ -0,0 +1,39 @@ +X!Tandem +======== + +Galaxy wrapper for running the X!Tandem search engine and converting results to pepXML + +Requirements +------------ + +This package uses protk_ and the trans_proteomic_pipeline_ which need to be present in order for the tool to work. + +.. _protk: https://github.com/iracooke/protk +.. _trans_proteomic_pipeline: http://tools.proteomecenter.org/wiki/index.php?title=Software:TPP + +There are two ways you can satify these dependencies (choose one): + +1. **Manual Install:** Details on how to install protk_ and the trans_proteomic_pipeline_ manually are available here_. + +2. **Use Docker:** These tools are designed to run inside a docker_ container. If your galaxy supports `running tools within a docker container`__ you don't need to worry about dependencies. Simply install and things should just work. The docker container itself is versioned and new versions of this tool will automatically download an update to the container if needed. + +.. _docker: https://www.docker.com/ +.. _here: https://github.com/iracooke/protk/#galaxy-integration +.. _container: https://wiki.galaxyproject.org/Admin/Tools/Docker +__ container_ + + +Further Info +------------ + +The source code for this tool and other protk galaxy tools is on github_. Please visit the github page to contribute to the project or to `report an issue`__ + +.. _github: https://github.com/iracooke/protk-galaxytools +.. _issue: https://github.com/iracooke/protk-galaxytools/issues +__ issue_ + + +Please visit the XTandem_ page on the GPM website for details of the search engine itself. + +.. _XTandem: http://www.thegpm.org/tandem/ +
--- a/repository_dependencies.xml Tue Jul 01 11:06:33 2014 -0400 +++ b/repository_dependencies.xml Thu Mar 26 19:53:53 2015 -0400 @@ -1,4 +1,4 @@ <?xml version="1.0"?> <repositories description="Proteomics datatypes"> - <repository changeset_revision="f66f8ca7b7b9" name="proteomics_datatypes" owner="iracooke" toolshed="http://toolshed.g2.bx.psu.edu" /> + <repository changeset_revision="ac51d9dbfb4d" name="proteomics_datatypes" owner="iracooke" toolshed="https://toolshed.g2.bx.psu.edu" /> </repositories>
--- a/tandem.xml Tue Jul 01 11:06:33 2014 -0400 +++ b/tandem.xml Thu Mar 26 19:53:53 2015 -0400 @@ -1,7 +1,8 @@ -<tool id="proteomics_search_tandem_1" name="X!Tandem MSMS Search" version="1.0.2"> +<tool id="proteomics_search_tandem_1" name="X!Tandem MSMS Search" version="1.1.0"> <requirements> - <requirement type="package" version="1.3.0">protk</requirement> + <container type="docker">iracooke/protk-1.4.1</container> + <requirement type="package" version="1.4">protk</requirement> </requirements> <description>Run an X!Tandem Search</description> @@ -44,7 +45,7 @@ -f $fragment_ion_tol - -p $precursor_ion_tol + -p $precursor_ion_tol $allow_multi_isotope_search @@ -86,9 +87,9 @@ <when value="built_in"> <param name="paramskey" type="select" format="text" > <label>Paramset</label> - <option value="gpm">GPM</option> + <option value="isb_kscore">ISB K-Score (Recommended for TPP)</option> <option value="isb_native">ISB Native</option> - <option value="isb_kscore">ISB K-Score</option> + <option value="gpm">GPM</option> </param> </when> <when value="input_ref"> @@ -132,7 +133,7 @@ <label>Missed Cleavages Allowed</label> <option value="0">0</option> <option value="1">1</option> - <option value="2">2</option> + <option selected="true" value="2">2</option> </param> <param name="cleavage_semi" type="boolean" label="Allow semi-cleaved peptides" help="This can increase search time dramatically" truevalue="--cleavage-semi" falsevalue=""/> @@ -143,42 +144,42 @@ <param name="enzyme" type="select" format="text"> <label>Enzyme</label> - <option value="[R]|{P}">argc - [R]|{P}</option> - <option value="[X]|[D]">aspn - [X]|[D]</option> - <option value="[FLMWY]|{P}">chymotrypsin - [FLMWY]|{P}</option> - <option value="[R]|[X]">clostripain - [R]|[X]</option> - <option value="[M]|{P}">cnbr - [M]|{P}</option> - <option value="[AGILV]|{P}">elastase - [AGILV]|{P}</option> - <option value="[D]|{P}">formicacid - [D]|{P}</option> - <option value="[DE]|{P}">gluc - [DE]|{P}</option> - <option value="[E]|{P}">gluc_bicarb - [E]|{P}</option> - <option value="[W]|[X]">iodosobenzoate - [W]|[X]</option> - <option value="[K]|{P}">lysc - [K]|{P}</option> - <option value="[K]|[X]">lysc-p - [K]|[X]</option> - <option value="[X]|[K]">lysn - [X]|[K]</option> - <option value="[X]|[AKRS]">lysn_promisc - [X]|[AKRS]</option> - <option value="[X]|[X]">nonspecific - [X]|[X]</option> - <option value="[FL]|[X]">pepsina - [FL]|[X]</option> - <option value="[P]|[X]">protein_endopeptidase - [P]|[X]</option> - <option value="[E]|[X]">staph_protease - [E]|[X]</option> - <option value="[FMWY]|{P},[KR]|{P},[X]|[D]">tca - [FMWY]|{P},[KR]|{P},[X]|[D]</option> - <option value="[KR]|{P}" selected="true">trypsin - [KR]|{P}</option> - <option value="[FKLMRWY]|{P}">trypsin/chymotrypsin - [FKLMRWY]|{P}</option> - <option value="[KR]|{P},[M]|{P}">trypsin/cnbr - [KR]|{P},[M]|{P}</option> - <option value="[DEKR]|{P}">trypsin_gluc - [DEKR]|{P}</option> + <option value="[R]__pc__{P}">argc - [R]|{P}</option> + <option value="[X]__pc__[D]">aspn - [X]|[D]</option> + <option value="[FLMWY]__pc__{P}">chymotrypsin - [FLMWY]|{P}</option> + <option value="[R]__pc__[X]">clostripain - [R]|[X]</option> + <option value="[M]__pc__{X}">cnbr - [M]|{X}</option> + <option value="[AGILV]__pc__{P}">elastase - [AGILV]|{P}</option> + <option value="[D]__pc__{P}">formicacid - [D]|{P}</option> + <option value="[DE]__pc__{P}">gluc - [DE]|{P}</option> + <option value="[E]__pc__{P}">gluc_bicarb - [E]|{P}</option> + <option value="[W]__pc__[X]">iodosobenzoate - [W]|[X]</option> + <option value="[K]__pc__{P}">lysc - [K]|{P}</option> + <option value="[K]__pc__[X]">lysc-p - [K]|[X]</option> + <option value="[X]__pc__[K]">lysn - [X]|[K]</option> + <option value="[X]__pc__[AKRS]">lysn_promisc - [X]|[AKRS]</option> + <option value="[X]__pc__[X]">nonspecific - [X]|[X]</option> + <option value="[FL]__pc__[X]">pepsina - [FL]|[X]</option> + <option value="[P]__pc__[X]">protein_endopeptidase - [P]|[X]</option> + <option value="[E]__pc__[X]">staph_protease - [E]|[X]</option> + <option value="[FMWY]__pc__{P},[KR]__pc__{P},[X]__pc__[D]">tca - [FMWY]|{P},[KR]|{P},[X]|[D]</option> + <option value="[KR]__pc__{P}" selected="true">trypsin - [KR]|{P}</option> + <option value="[FKLMRWY]__pc__{P}">trypsin/chymotrypsin - [FKLMRWY]|{P}</option> + <option value="[KR]__pc__{P},[M]__pc__{P}">trypsin/cnbr - [KR]|{P},[M]|{P}</option> + <option value="[DEKR]__pc__{P}">trypsin_gluc - [DEKR]|{P}</option> </param> - <param name="fragment_ion_tol" help="Fragment Ion Tolerance in Daltons" type="float" value="0.65" min="0" max="10000" label="Fragment ion tolerance"/> + <param name="fragment_ion_tol" help="Fragment Ion Tolerance in Daltons" type="float" value="0.5" min="0" max="10000" label="Fragment ion tolerance"/> - <param name="precursor_ion_tol" help="Precursor Ion Tolerance (Da or ppm)" type="float" value="100" min="0" max="10000" label="Precursor ion tolerance"/> + <param name="precursor_ion_tol" help="Precursor Ion Tolerance (Da or ppm)" type="float" value="10" min="0" max="10000" label="Precursor ion tolerance"/> <param name="precursor_tolu" type="select" format="text"> <label>Precursor Ion Tolerance Units</label> <option value="ppm">ppm</option> <option value="Da">Da</option> </param> - <param name="allow_multi_isotope_search" type="boolean" label="Allow multi-isotope search" help="This allows peptide candidates in windows around -1 Da and -2 Da from the acquired mass to be considered. Only applicable when the minus/plus window above is set to less than 0.5 Da. Good for accurate-mass instruments for which the reported precursor mass is not corrected to the monoisotopic mass." truevalue="" falsevalue=""/> + <param name="allow_multi_isotope_search" type="boolean" label="Allow multi-isotope search" help="This allows peptide candidates in windows around -1 Da and -2 Da from the acquired mass to be considered. Only applicable when the minus/plus window above is set to less than 0.5 Da. Good for accurate-mass instruments for which the reported precursor mass is not corrected to the monoisotopic mass." truevalue="--multi-isotope-search" falsevalue=""/> </inputs> @@ -187,7 +188,19 @@ <data format="tandem" name="output" metadata_source="input_file" label="X!Tandem_vs_${database.dbkey if $database.has_key('dbkey') else $database.fasta_file.display_name}.${input_file.display_name}.${input_file.display_name}.tandem"/> </outputs> - + <tests> + <!-- Just test that the tool runs and produces vaguely correct output --> + <test> + <param name="source_select" value="input_ref"/> + <param name="fasta_file" value="testdb.fasta" format="fasta"/> + <param name="input_file" value="tiny.mzML" format="mzml"/> + <output name="output" format="tandem"> + <assert_contents> + <has_text text="tandem-style" /> + </assert_contents> + </output> + </test> + </tests> <help> **What it does**
--- a/tandem_to_pepxml.xml Tue Jul 01 11:06:33 2014 -0400 +++ b/tandem_to_pepxml.xml Thu Mar 26 19:53:53 2015 -0400 @@ -1,25 +1,38 @@ -<tool id="tandem_to_pepxml_1" name="Tandem to pepXML" version="1.0.1"> +<tool id="tandem_to_pepxml_1" name="Tandem to pepXML" version="1.1.0"> <requirements> - <requirement type="package" version="1.3.0">protk</requirement> - <requirement type="package" version="4.6.3">trans_proteomic_pipeline</requirement> - </requirements> + <container type="docker">iracooke/protk-1.4.1</container> + <requirement type="package" version="1.4">protk</requirement> + <requirement type="package" version="4.8.0">trans_proteomic_pipeline</requirement> + </requirements> - <description>Converts a tandem result file to pepXML</description> + <description>Converts a tandem result file to pepXML</description> -<command> - tandem_to_pepxml.rb $input_file -o $output -</command> + <command> + tandem_to_pepxml.rb $input_file -o $output + </command> + + <inputs> + <param name="input_file" type="data" format="tandem" multiple="false" label="Input File" help="X!Tandem results file"/> + </inputs> -<inputs> - <param name="input_file" type="data" format="tandem" multiple="false" label="Input File" help="X!Tandem results file"/> -</inputs> + <outputs> + <data format="raw_pepxml" metadata_source="input_file" name="output" label="${input_file.display_name}.pepXML" /> + </outputs> + + <help> + Convert X!Tandem results to pepXML + </help> -<outputs> - <data format="raw_pepxml" metadata_source="input_file" name="output" label="${input_file.display_name}.pepXML" /> -</outputs> - -<help> - Convert X!Tandem results to pepXML -</help> + <tests> + <!-- Just test that the tool runs and produces vaguely correct output --> + <test> + <param name="input_file" value="tandem_to_pepxml_test.tandem" format="tandem"/> + <output name="output" format="raw_pepxml"> + <assert_contents> + <has_text text="SQVFQLESTFDV" /> + </assert_contents> + </output> + </test> + </tests> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/tandem_to_pepxml_test.tandem Thu Mar 26 19:53:53 2015 -0400 @@ -0,0 +1,1145 @@ +<?xml version="1.0"?> +<?xml-stylesheet type="text/xsl" href="tandem-style.xsl"?> +<bioml xmlns:GAML="http://www.bioml.com/gaml/" label="models from '/Users/icooke/Desktop/iptest/mr176-BSA100fmole_BA3_01_8167.d.mgf'"> +<group id="1" mh="1443.700944" z="2" rt="" expect="5.9e-02" label="tr|O16132|O16132_HYDVU NK-2 class homeobox transcription factor OS=Hydra vulgaris..." type="model" sumI="3.89" maxI="899" fI="8.99" act="0" > +<protein expect="-1.2" id="1.1" uid="14" label="tr|O16132|O16132_HYDVU NK-2 class homeobox transcription factor OS=Hydra vulgaris..." sumI="4.77" > +<note label="description">tr|O16132|O16132_HYDVU NK-2 class homeobox transcription factor OS=Hydra vulgaris GN=CnNK-2 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="328"> + +<domain id="1.1.1" start="257" end="269" expect="5.9e-02" mh="1379.728" delta="63.973" hyperscore="24.9" nextscore="22.2" y_score="13.5" y_ions="6" b_score="0.0" b_ions="0" pre="FQHR" post="DVCL" seq="NVPVLVQNNQVSS" missed_cleavages="0"> +</domain> +</peptide> +</protein> +</group> +<group id="2" mh="1249.669838" z="3" rt="" expect="1.9e+00" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2..." type="model" sumI="3.67" maxI="388" fI="3.88" act="0" > +<protein expect="0.0" id="2.1" uid="19" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2..." sumI="5.26" > +<note label="description">sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="741"> + +<domain id="2.1.1" start="87" end="96" expect="1.9e+00" mh="1210.479" delta="39.191" hyperscore="21.6" nextscore="20.0" y_score="8.8" y_ions="4" b_score="9.8" b_ions="5" pre="NHAQ" post="SKKD" seq="EQSSEENFCR" missed_cleavages="0"> +</domain> +</peptide> +</protein> +</group> +<group id="3" mh="1399.715504" z="2" rt="" expect="9.9e-02" label="tr|Q90853|Q90853_CHICK Homeobox protein OS=Gallus gallus GN=GH6 PE=2 SV=1" type="model" sumI="3.56" maxI="786" fI="7.86" act="0" > +<protein expect="-1.0" id="3.1" uid="16" label="tr|Q90853|Q90853_CHICK Homeobox protein OS=Gallus gallus GN=GH6 PE=2 SV=1" sumI="4.91" > +<note label="description">tr|Q90853|Q90853_CHICK Homeobox protein OS=Gallus gallus GN=GH6 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="368"> + +<domain id="3.1.1" start="208" end="219" expect="9.9e-02" mh="1381.663" delta="18.052" hyperscore="23.9" nextscore="19.3" y_score="7.6" y_ions="5" b_score="9.6" b_ions="4" pre="VFSR" post="KRYL" seq="SQVFQLESTFDV" missed_cleavages="0"> +</domain> +</peptide> +</protein> +</group> +<group id="4" mh="1452.636818" z="3" rt="" expect="2.2e+00" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2..." type="model" sumI="3.39" maxI="389" fI="3.89" act="0" > +<protein expect="0.0" id="4.1" uid="19" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2..." sumI="5.26" > +<note label="description">sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="741"> + +<domain id="4.1.1" start="589" end="600" expect="2.2e+00" mh="1413.614" delta="39.022" hyperscore="20.2" nextscore="19.4" y_score="10.9" y_ions="4" b_score="9.6" b_ions="3" pre="NNFK" post="FNEL" seq="SMLPGNFENPYF" missed_cleavages="0"> +<aa type="M" at="590" modified="15.99492" /> +</domain> +</peptide> +</protein> +</group> +<group id="5" mh="1399.717238" z="3" rt="" expect="1.1e+00" label="sp|O93590|ZAX_XENLA Homeobox protein zampogna OS=Xenopus 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label="sp|O88181|BARH2_RAT BarH-like 2 homeobox protein OS=Rattus norvegicus GN=Barhl2 PE=2..." sumI="4.58" > +<note label="description">sp|O88181|BARH2_RAT BarH-like 2 homeobox protein OS=Rattus norvegicus GN=Barhl2 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="384"> + +<domain id="6.1.1" start="220" end="224" expect="5.1e+00" mh="492.245" delta="83.102" hyperscore="13.8" nextscore="13.5" y_score="9.7" y_ions="2" b_score="10.5" b_ions="2" pre="TSSR" post="RAKK" seq="ESPPV" missed_cleavages="0"> +<aa type="E" at="220" modified="-18.01056" /> +</domain> +</peptide> +</protein> +</group> +<group id="7" mh="922.521724" z="2" rt="" expect="2.6e+00" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 PE=2..." type="model" sumI="4.04" maxI="1543" fI="15.43" act="0" > +<protein expect="0.0" id="7.1" uid="19" label="sp|P28468|HOX1_HALRO Homeobox protein AHox1 OS=Halocynthia roretzi GN=AHOX1 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missed_cleavages="2"> +</domain> +</peptide> +</protein> +</group> +<group id="23" mh="927.525744" z="2" rt="" expect="1.9e+00" label="tr|Q24786|Q24786_9METZ Homeobox-containing protein (Fragment) OS=Ephydatia fluviatilis..." type="model" sumI="4.06" maxI="1783" fI="17.83" act="0" > +<protein expect="0.0" id="23.1" uid="9" label="tr|Q24786|Q24786_9METZ Homeobox-containing protein (Fragment) OS=Ephydatia fluviatilis..." sumI="4.06" > +<note label="description">tr|Q24786|Q24786_9METZ Homeobox-containing protein (Fragment) OS=Ephydatia fluviatilis GN=prox1 PE=3 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="118"> + +<domain id="23.1.1" start="50" end="56" expect="1.9e+00" mh="893.499" delta="34.027" hyperscore="17.2" nextscore="16.7" y_score="8.9" y_ions="5" b_score="0.0" b_ions="0" pre="ELER" post="LTAH" seq="RFAVQKY" missed_cleavages="2"> +</domain> +</peptide> +</protein> +</group> +<group id="24" mh="1778.885978" z="3" rt="" expect="1.7e+00" label="tr|Q9YH59|Q9YH59_CHICK Homeodomain protein NKx2.1 OS=Gallus gallus GN=NKx2.1 PE=2..." type="model" sumI="3.89" maxI="825" fI="8.25" act="0" > +<protein expect="0.0" id="24.1" uid="11" label="tr|Q9YH59|Q9YH59_CHICK Homeodomain protein NKx2.1 OS=Gallus gallus GN=NKx2.1 PE=2..." sumI="5.14" > +<note label="description">tr|Q9YH59|Q9YH59_CHICK Homeodomain protein NKx2.1 OS=Gallus gallus GN=NKx2.1 PE=2 SV=1</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="344"> + +<domain id="24.1.1" start="130" end="149" expect="1.7e+00" mh="1869.814" delta="-90.928" hyperscore="22.3" nextscore="22.3" y_score="8.2" y_ions="5" b_score="9.3" b_ions="6" pre="FMAP" post="SMAP" seq="SSGMNMGGMGGLSSLGDVSK" missed_cleavages="0"> +<aa type="M" at="138" modified="15.99492" /> +</domain> +</peptide> +</protein> +</group> +<group id="25" mh="927.529690" z="1" rt="" expect="3.6e+00" label="sp|Q24255|BARH1_DROME Homeobox protein B-H1 OS=Drosophila melanogaster GN=B-H1 PE=2..." type="model" sumI="3.21" maxI="127" fI="1.27" act="0" > +<protein expect="0.0" id="25.1" uid="21" label="sp|Q24255|BARH1_DROME Homeobox protein B-H1 OS=Drosophila melanogaster GN=B-H1 PE=2..." sumI="5.01" > +<note label="description">sp|Q24255|BARH1_DROME Homeobox protein B-H1 OS=Drosophila melanogaster GN=B-H1 PE=2 SV=2</note> +<file type="peptide" URL="/Users/icooke/Desktop/iptest/AASequences.fasta"/> +<peptide start="1" end="544"> + +<domain id="25.1.1" start="519" end="528" expect="3.6e+00" mh="977.516" delta="-49.987" hyperscore="17.8" nextscore="16.8" y_score="0.0" y_ions="0" b_score="12.2" b_ions="4" pre="TPSP" post="SVDS" seq="TLNPGSPPGR" missed_cleavages="0"> +</domain> +</peptide> +</protein> +</group> +<group id="26" mh="1290.754144" z="2" rt="" expect="2.8e+00" label="tr|O35455|O35455_MOUSE Homeobox protein Nkx2.6 (Fragment) OS=Mus musculus GN=Nkx2-6..." type="model" sumI="3.71" maxI="499" fI="4.99" act="0" > +<protein 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--- a/tool-data/tandem_mods.loc.sample Tue Jul 01 11:06:33 2014 -0400 +++ b/tool-data/tandem_mods.loc.sample Thu Mar 26 19:53:53 2015 -0400 @@ -3,4 +3,5 @@ # Carbamidomethyl C carbamidomethyl_c_ 57.021464@C carbamidomethyl_c_ Glycocapture-N glycocapture_n_ 0.998@N!{P}[ST] glycocapture_n_ -Oxidation M oxidation_m_ 15.994915@M oxidation_m_ \ No newline at end of file +Oxidation M oxidation_m_ 15.994915@M oxidation_m_ +Biotin K biotin_k_ 226.077598@K biotin_k_ \ No newline at end of file