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Title: Correcting systematic bias and instrument measurement drift with mzRefinery

Systematic bias in mass measurement adversely affects data quality and negates the advantages of high precision instruments. We introduce the mzRefinery tool into the ProteoWizard package for calibration of mass spectrometry data files. Using confident peptide spectrum matches, three different calibration methods are explored and the optimal transform function is chosen. After calibration, systematic bias is removed and the mass measurement errors are centered at zero ppm. Because it is part of the ProteoWizard package, mzRefinery can read and write a wide variety of file formats. In conclusion, we report on availability; the mzRefinery tool is part of msConvert, available with the ProteoWizard open source package at http://proteowizard.sourceforge.net/
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [1]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Biological Sciences Division
  2. Vanderbilt Univ., Nashville, TN (United States). Dept. of Biomedical Informatics
Publication Date:
OSTI Identifier:
1241083
Report Number(s):
PNNL-SA--108198
Journal ID: ISSN 1367-4803; 48680; KP1601010
Grant/Contract Number:
AC05-76RL01830; GM103493; U24 CA159988
Type:
Accepted Manuscript
Journal Name:
Bioinformatics
Additional Journal Information:
Journal Volume: 31; Journal Issue: 23; Journal ID: ISSN 1367-4803
Publisher:
Oxford University Press
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23); National Inst. of Health (NIH)
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION Environmental Molecular Sciences Laboratory