Comparison of algorithms and databases for matching unknown mass spectra

J Am Soc Mass Spectrom. 1998 Jan;9(1):92-5. doi: 10.1016/S1044-0305(97)00235-3.

Abstract

The most used algorithms for the identification of electron-ionization mass spectra are INCOS and probability based matching (PBM). For unknown spectra of high purity, approximately 75% of rank 1 answers are correct for both algorithms, matched against the National Institute of Standards and Technology 62,235 spectrum database. With matching criteria that retrieve 50% of the possible correct answers from the Wiley 228,998 spectrum database, 54% of the PBM and 42% of the INCOS answers are correct; for 85% purity unknowns, 48% and 27% are correct. For an unknown spectrum of two compounds, neither was reported in the first three INCOS answers; eight of the first ten PBM answers identify both components.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms*
  • Database Management Systems
  • Databases, Factual*
  • Gas Chromatography-Mass Spectrometry
  • Mass Spectrometry / statistics & numerical data*
  • Reproducibility of Results