Creates a library of spectra with known peptide and/or small molecule identifications. Typically, these identifications are done with a database search such as SEQUEST or Mascot, sometimes followed by an evaluation step such as percolator or Peptide Prophet. BlibBuild accepts files from a variety of database search programs, as well as some other spectral library formats. File formats are identified by file extension, which are given in the table below. In many cases, the peptide identification (peptide sequence, charge state and optional score) are in a separate file from the spectrum information. Unless noted, it is assumed that both files will be in the same directory.
|Database search||Peptide ID file extension||Spectrum file extension|
*RAW includes vendor formats like RAW, WIFF, .D, etc.
|Generic SSL||.ssl||score column||A generic format for encoding spectrum library entries.|
|ByOnic||.mzid||.MGF, .mzXML, .mzML||AbsLogProb|
|Comet/SEQUEST/Percolator||.perc.xml, .sqt||.cms2, .ms2, .mzXML||q-value||Percolator v1.17 does not include sequence modification information therefore the .sqt file from the SEQUEST search must be present in the same directory, the directory containing the cms2/ms2 spectrum files, or the current working directory.|
|DIA-NN||.speclib||none||No separate spectrum file. In the current implementation, no score is imported from the library, so all spectra are imported.|
|IDPicker||.idpXML||.mzXML, .mzML||FDR||The name(s) of the spectrum file(s) are given in the .idpXML file.|
|MS Amanda||.pep.xml, .pepXML||.mzML, .mzXML, .MGF, RAW*||q-value|
|MSFragger||.pep.xml, .pepXML||.mzML, .mzXML, .MGF, RAW*||q-value|
|MSGF+||.mzid, .pepXML||.mzML, .mzXML, .MGF, RAW*||expectation value|
|Mascot||.dat||expectation value||No separate spectrum file.|
|MaxQuant Andromeda||msms.txt + evidence.txt + mqpar.xml + modifications.xml||.mzML, .mzXML, .MGF, RAW*||PEP||It is possible to use peaks embedded in the msms.txt, but external spectra files are preferred because the embedded peaks are charge deconvoluted. |
|Morpheus||.pep.xml, .pepXML||.mzXML, .mzML||q-value||The names of the .mzXML files are given in the .pep.xml file and may be in the parent or grandparent directory. Spectra are looked up by index, which is calculated using (scan number - 1).|
|OMSSA||.pep.xml, .pepXML||.mzXML, .mzML||expectation value||The names of the .mzXML files are given in the .pep.xml file and may be in the parent or grandparent directory.|
|OpenSWATH||.tsv||m_score column||No separate spectrum file.|
|PEAKS DB||.pep.xml, .pepXML||.mzXML, .mzML||confidence score||The names of the .mzXML files are given in the .pep.xml file and may be in the parent or grandparent directory.|
|PLGS MSe||final_fragment.csv||score column||There need not be a . before 'final_fragment'..|
|PRIDE||.pride.xml||various||No separate spectrum file.|
|PeptideProphet/iProphet||.pep.xml, .pepXML||.mzML, .mzXML, .MGF, RAW*||probability score||The names of the .mzXML files are given in the .pep.xml file and may be in the parent or grandparent directory.|
|Protein Pilot||.group.xml||confidence score||No separate spectrum file.|
|Protein Prospector||.pep.xml, .pepXML||.mzML, .mzXML, .MGF, RAW*||expectation value|
|Proteome Discoverer||.msf, .pdResult||q-value||No separate spectrum file. Libraries cannot be built from databases that do not contain q-values, unless a cutoff score of 0 is explicitly specified.|
|Proxl XML||.proxl.xml||.mzML, .mzXML, .MGF, RAW*||q-value|
|Scaffold||.mzid||.MGF, .mzXML, .mzML||peptide probability|
|Spectronaut||.csv||none||Spectronaut Assay Library export. No separate spectrum file.|
|Spectrum Mill||.pep.xml, .pepXML||.mzXML, .mzML||expectation value||The names of the .mzXML files are given in the .pep.xml file and may be in the parent or grandparent directory.|
|X! Tandem||.xtan.xml||expectation value||No separate spectrum file.|
BlibBuild [options] <peptide id file>[+] <library name>
<peptide id file>– A file containing peptide spectrum matches to be included in the library. The associated spectrum files should be in the same directory as the peptide id file but should not be given on the command line. See the above table for recognized formats. Multiple files may be listed together.
<library name>– The name of the library being created. An existing library may be overwriten or added to.
A spectrum library in in sqlite3 format.