title: De novo correction of mass measurement error in low resolution tandem MS spectra for shotgun proteomics.
abstract: We report an algorithm designed for the calibration of low resolution peptide mass spectra. Our algorithm is implemented in a program called FineTune, which corrects systematic mass measurement error in 1 min, with no input required besides the mass spectra themselves. The mass measurement accuracy for a set of spectra collected on an LTQ-Velos improved 20-fold from -0.1776 ± 0.0010 m/z to 0.0078 ± 0.0006 m/z after calibration (avg ± 95 % confidence interval). The precision in mass measurement was improved due to the correction of non-linear variation in mass measurement accuracy across the m/z range.
authors.affiliation: Department of Genome Sciences, University of Washington, Seattle, WA 98195, USA.
authors.forename: Jarrett D
authors.initials: JD
authors.lastname: Egertson
authors.forename: Jimmy K
authors.initials: JK
authors.lastname: Eng
authors.forename: Michael S
authors.initials: MS
authors.lastname: Bereman
authors.forename: Edward J
authors.initials: EJ
authors.lastname: Hsieh
authors.forename: Gennifer E
authors.initials: GE
authors.lastname: Merrihew
authors.forename: Michael J
authors.initials: MJ
authors.lastname: MacCoss
mesh_terms: D000465:Algorithms; D002138:Calibration; D008958:Models, Molecular; D010446:Peptide Fragments / Q000737:chemistry; D010449:Peptide Mapping / Q000379:methods*; D040901:Proteomics / Q000379:methods*; D029701:Saccharomyces cerevisiae Proteins / Q000737:chemistry; D012680:Sensitivity and Specificity; D053719:Tandem Mass Spectrometry / Q000379:methods* / Q000592:standards
chemical_list: D010446:Peptide Fragments; D029701:Saccharomyces cerevisiae Proteins