Literature DB >> 10197350

The critical evaluation of a comprehensive mass spectral library.

P Ausloos1, C L Clifton, S G Lias, A I Mikaya, S E Stein, D V Tchekhovskoi, O D Sparkman, V Zaikin, D Zhu.   

Abstract

A description of the methods used to build a high quality, comprehensive reference library of electron-ionization mass spectra is presented. Emphasis is placed on the most challenging part of this project--the improvement of quality by expert evaluation. The methods employed for this task were developed over the course of a spectrum-by-spectrum review of a library containing well over 100,000 spectra. Although the effectiveness of this quality improvement task depended critically on the expertise of the evaluators, a number of guidelines are discussed which were found to be effective in performing this onerous and often subjective task. A number of specific examples of the particularly challenging task of spectrum editing are given.

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Year:  1999        PMID: 10197350     DOI: 10.1016/S1044-0305(98)00159-7

Source DB:  PubMed          Journal:  J Am Soc Mass Spectrom        ISSN: 1044-0305            Impact factor:   3.262


  7 in total

1.  Comparative evaluations of mass spectral databases.

Authors:  S E Stein; P Ausloos; S G Lias
Journal:  J Am Soc Mass Spectrom       Date:  1991-09       Impact factor: 3.109

2.  Comparative evaluations of mass spectral data bases.

Authors:  F W McLafferty; D B Stauffer; S Y Loh
Journal:  J Am Soc Mass Spectrom       Date:  1991-09       Impact factor: 3.109

3.  Chemical substructure identification by mass spectral library searching.

Authors:  S E Stein
Journal:  J Am Soc Mass Spectrom       Date:  1995-08       Impact factor: 3.109

4.  Optimization and testing of mass spectral library search algorithms for compound identification.

Authors:  S E Stein; D R Scott
Journal:  J Am Soc Mass Spectrom       Date:  1994-09       Impact factor: 3.109

5.  Estimating probabilities of correct identification from results of mass spectral library searches.

Authors:  S E Stein
Journal:  J Am Soc Mass Spectrom       Date:  1994-04       Impact factor: 3.109

6.  Comparison of algorithms and databases for matching unknown mass spectra.

Authors:  F W McLafferty; M Y Zhang; D B Stauffer; S Y Loh
Journal:  J Am Soc Mass Spectrom       Date:  1998-01       Impact factor: 3.109

7.  Numeric Databases for Chemical Analysis.

Authors:  Sharon G Lias
Journal:  J Res Natl Inst Stand Technol       Date:  1989 Jan-Feb
  7 in total
  36 in total

Review 1.  Unknown identification using reference mass spectra. Quality evaluation of databases.

Authors:  F W McLafferty; D A Stauffer; S Y Loh; C Wesdemiotis
Journal:  J Am Soc Mass Spectrom       Date:  1999-12       Impact factor: 3.109

Review 2.  Generating and navigating proteome maps using mass spectrometry.

Authors:  Christian H Ahrens; Erich Brunner; Ermir Qeli; Konrad Basler; Ruedi Aebersold
Journal:  Nat Rev Mol Cell Biol       Date:  2010-10-14       Impact factor: 94.444

3.  Algorithm for accurate similarity measurements of peptide mass fingerprints and its application.

Authors:  Flavio Monigatti; Peter Berndt
Journal:  J Am Soc Mass Spectrom       Date:  2005-01       Impact factor: 3.109

4.  On the risk of false positive identification using multiple ion monitoring in qualitative mass spectrometry: large-scale intercomparisons with a comprehensive mass spectral library.

Authors:  Stephen E Stein; David N Heller
Journal:  J Am Soc Mass Spectrom       Date:  2006-04-17       Impact factor: 3.109

Review 5.  Lipid mediator informatics-lipidomics: novel pathways in mapping resolution.

Authors:  Charles N Serhan; Song Hong; Yan Lu
Journal:  AAPS J       Date:  2006-04-28       Impact factor: 4.009

6.  A method for monitoring and controlling reproducibility of intensity data in complex electrospray mass spectra: a thermometer ion-based strategy.

Authors:  Paolo Lecchi; Jinghua Zhao; Wesley S Wiggins; Tzong-Hao Chen; Ping F Yip; Brian C Mansfield; John M Peltier
Journal:  J Am Soc Mass Spectrom       Date:  2008-11-06       Impact factor: 3.109

Review 7.  Database resources in metabolomics: an overview.

Authors:  Eden P Go
Journal:  J Neuroimmune Pharmacol       Date:  2009-05-07       Impact factor: 4.147

8.  Lotus japonicus metabolic profiling. Development of gas chromatography-mass spectrometry resources for the study of plant-microbe interactions.

Authors:  Guilhem G Desbrosses; Joachim Kopka; Michael K Udvardi
Journal:  Plant Physiol       Date:  2005-03-04       Impact factor: 8.340

Review 9.  Identification of small molecules using accurate mass MS/MS search.

Authors:  Tobias Kind; Hiroshi Tsugawa; Tomas Cajka; Yan Ma; Zijuan Lai; Sajjan S Mehta; Gert Wohlgemuth; Dinesh Kumar Barupal; Megan R Showalter; Masanori Arita; Oliver Fiehn
Journal:  Mass Spectrom Rev       Date:  2017-04-24       Impact factor: 10.946

10.  Library dependent LC-MS/MS acquisition via mzAPI/Live.

Authors:  James T Webber; Manor Askenazi; Scott B Ficarro; Max A Iglehart; Jarrod A Marto
Journal:  Proteomics       Date:  2013-05       Impact factor: 3.984

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