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Volumn 50, Issue 6, 2015, Pages 820-825

Evaluation of mass spectral library search algorithms implemented in commercial software

Author keywords

acd specdb; chem station; gc ms solution; identification; library search; mass spectral database; mass spectral library; ms search; PBM

Indexed keywords

DATABASE SYSTEMS; IDENTIFICATION (CONTROL SYSTEMS); LEARNING ALGORITHMS; MASS SPECTROMETRY;

EID: 84945979773     PISSN: 10765174     EISSN: 10969888     Source Type: Journal    
DOI: 10.1002/jms.3591     Document Type: Article
Times cited : (44)

References (33)
  • 1
    • 33947303763 scopus 로고
    • Identification of an unknown compounds in a catalog
    • L. R. Crawford, J. D. Morrison,. Identification of an unknown compounds in a catalog. Anal. Chem. 1968, 40, 1464.
    • (1968) Anal. Chem. , vol.40 , pp. 1464
    • Crawford, L.R.1    Morrison, J.D.2
  • 2
    • 4243454061 scopus 로고
    • Matching of mass spectra when peak height is encoded to one bit
    • S. L. Grotch,. Matching of mass spectra when peak height is encoded to one bit. Anal. Chem. 1970, 42, 1214.
    • (1970) Anal. Chem. , vol.42 , pp. 1214
    • Grotch, S.L.1
  • 3
    • 0344770077 scopus 로고
    • Compound identification by computer matching of low resolution mass spectra
    • B. A. Knock, I. C. Smith, D. E. Wright, R. G. Ridley,. Compound identification by computer matching of low resolution mass spectra. Anal. Chem. 1970, 42, 1516.
    • (1970) Anal. Chem. , vol.42 , pp. 1516
    • Knock, B.A.1    Smith, I.C.2    Wright, D.E.3    Ridley, R.G.4
  • 4
    • 84985478030 scopus 로고
    • Probability based matching of mass spectra. Rapid identification of specific compounds in mixtures
    • F. W. McLafferty, R. H. Hertel, R. D. Villwock,. Probability based matching of mass spectra. Rapid identification of specific compounds in mixtures. Org. Mass Spectrom. 1974, 9, 690.
    • (1974) Org. Mass Spectrom. , vol.9 , pp. 690
    • McLafferty, F.W.1    Hertel, R.H.2    Villwock, R.D.3
  • 5
    • 84987031548 scopus 로고
    • Multidimensional computer evaluation of mass spectra
    • R. Neudert, W. Bremser, H. Wagner,. Multidimensional computer evaluation of mass spectra. Org. Mass Spectrom. 1987, 22, 321.
    • (1987) Org. Mass Spectrom. , vol.22 , pp. 321
    • Neudert, R.1    Bremser, W.2    Wagner, H.3
  • 6
    • 0000881748 scopus 로고
    • Optimization and testing of mass spectral library search algorithms for compound identification
    • S. E. Stein, D. R. Scott,. Optimization and testing of mass spectral library search algorithms for compound identification. J. Am. Soc. Mass Spectrom. 1994, 5, 859.
    • (1994) J. Am. Soc. Mass Spectrom. , vol.5 , pp. 859
    • Stein, S.E.1    Scott, D.R.2
  • 8
    • 0016985203 scopus 로고
    • Probability based matching system using a large collection of reference mass spectra
    • G. M. Pesyna, R. Venkataraghavan, H. E. Dayringer, F. W. McLafferty,. Probability based matching system using a large collection of reference mass spectra. Anal. Chem. 1976, 48, 1362.
    • (1976) Anal. Chem. , vol.48 , pp. 1362
    • Pesyna, G.M.1    Venkataraghavan, R.2    Dayringer, H.E.3    McLafferty, F.W.4
  • 9
    • 4243416604 scopus 로고
    • Weighted file ordering for fast matching of mass spectra against a comprehensive data base
    • I. K. Mun, D. R. Bartholomew, D. B. Stauffer, F. W. McLafferty,. Weighted file ordering for fast matching of mass spectra against a comprehensive data base. Anal. Chem. 1981, 53, 1938.
    • (1981) Anal. Chem. , vol.53 , pp. 1938
    • Mun, I.K.1    Bartholomew, D.R.2    Stauffer, D.B.3    McLafferty, F.W.4
  • 10
    • 0022045067 scopus 로고
    • Reliability ranking and scaling improvements to the probability based matching system for unknown mass spectra
    • B. L. Atwater, D. B. Stauffer, F. W. McLafferty, D. W. Peterson,. Reliability ranking and scaling improvements to the probability based matching system for unknown mass spectra. Anal. Chem. 1985, 57, 899.
    • (1985) Anal. Chem. , vol.57 , pp. 899
    • Atwater, B.L.1    Stauffer, D.B.2    McLafferty, F.W.3    Peterson, D.W.4
  • 11
    • 0039702307 scopus 로고
    • Adding forward searching capabilities to a reverse search algorithm for unknown mass spectra
    • D. B. Stauffer, F. W. McLafferty, R. D. Ellis, D. W. Peterson,. Adding forward searching capabilities to a reverse search algorithm for unknown mass spectra. Anal. Chem. 1985, 57, 771.
    • (1985) Anal. Chem. , vol.57 , pp. 771
    • Stauffer, D.B.1    McLafferty, F.W.2    Ellis, R.D.3    Peterson, D.W.4
  • 12
    • 33845377921 scopus 로고
    • Probability-based-matching algorithm with forward searching capabilities for matching unknown mass spectra of mixtures
    • D. B. Stauffer, F. W. McLafferty, R. D. Ellis, D. W. Peterson,. Probability-based-matching algorithm with forward searching capabilities for matching unknown mass spectra of mixtures. Anal. Chem. 1985, 57, 1056.
    • (1985) Anal. Chem. , vol.57 , pp. 1056
    • Stauffer, D.B.1    McLafferty, F.W.2    Ellis, R.D.3    Peterson, D.W.4
  • 13
    • 84855678029 scopus 로고    scopus 로고
    • National Institute of Standards and Technology: Gaithersburg.
    • NIST MS Search User Guide. National Institute of Standards and Technology: Gaithersburg, 2008.
    • (2008) NIST MS Search User Guide
  • 14
    • 77149153074 scopus 로고    scopus 로고
    • National Institute of Standards and Technology: Gaithersburg.
    • P. D'Arcy, G. Mallard,. AMDIS-User Guide. National Institute of Standards and Technology: Gaithersburg, 2004.
    • (2004) AMDIS - User Guide
    • D'Arcy, P.1    Mallard, G.2
  • 17
    • 84879155741 scopus 로고    scopus 로고
    • Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry
    • I. Koo, S. Kim, X. Zhang,. Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry. J. Chromatogr. A 2013, 1298, 132.
    • (2013) J. Chromatogr. A , vol.1298 , pp. 132
    • Koo, I.1    Kim, S.2    Zhang, X.3
  • 19
    • 79960378447 scopus 로고    scopus 로고
    • Wavelet- and fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry
    • I. Koo, X. Zhang, S. Kim,. Wavelet- and fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry. Anal. Chem. 2011, 83, 5631.
    • (2011) Anal. Chem. , vol.83 , pp. 5631
    • Koo, I.1    Zhang, X.2    Kim, S.3
  • 20
    • 84864590019 scopus 로고    scopus 로고
    • Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data
    • S. Kim, I. Koo, J. Jeong, S. Wu, X. Shi, X. Zhang,. Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data. Anal. Chem. 2012, 84, 6477.
    • (2012) Anal. Chem. , vol.84 , pp. 6477
    • Kim, S.1    Koo, I.2    Jeong, J.3    Wu, S.4    Shi, X.5    Zhang, X.6
  • 21
    • 84893404360 scopus 로고    scopus 로고
    • An effective two-stage spectral library search approach based on lifting wavelet decomposition for complicated mass spectra
    • C. Li, J. Han, Q. Huang, B. Li, Z. Zhang, C. Guo,. An effective two-stage spectral library search approach based on lifting wavelet decomposition for complicated mass spectra. Chemom. Intell. Lab. Syst. 2014, 132, 75.
    • (2014) Chemom. Intell. Lab. Syst. , vol.132 , pp. 75
    • Li, C.1    Han, J.2    Huang, Q.3    Li, B.4    Zhang, Z.5    Guo, C.6
  • 22
    • 84859746023 scopus 로고    scopus 로고
    • A method of finding optimal weight factors for compound identification in gas chromatography-mass spectrometry
    • S. Kim, I. Koo, X. Wei, X. Zhang,. A method of finding optimal weight factors for compound identification in gas chromatography-mass spectrometry. Bioinformatics 2012, 28, 1158.
    • (2012) Bioinformatics , vol.28 , pp. 1158
    • Kim, S.1    Koo, I.2    Wei, X.3    Zhang, X.4
  • 23
    • 70549099935 scopus 로고    scopus 로고
    • Extraction of pure components from overlapped signals in gas chromatography-mass spectrometry (GC-MS)
    • V. A. LikiCyrillic small letter es,. Extraction of pure components from overlapped signals in gas chromatography-mass spectrometry (GC-MS). BioData Min. 2009, 2, 1.
    • (2009) BioData Min. , vol.2 , pp. 1
    • Likicyrillic Small Letter Es, V.A.1
  • 26
    • 0037542055 scopus 로고    scopus 로고
    • Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry: Cigarette smoke
    • J. Dalluge, L. L. P. van Stee, X. Xu, J. Williams, J. Beens, R. J. J. Vreuls, U. A. T. Brinkman,. Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry: cigarette smoke. J. Chromatogr. A 2002, 974, 169.
    • (2002) J. Chromatogr. A , vol.974 , pp. 169
    • Dalluge, J.1    Van Stee, L.L.P.2    Xu, X.3    Williams, J.4    Beens, J.5    Vreuls, R.J.J.6    Brinkman, U.A.T.7
  • 27
    • 3943091820 scopus 로고    scopus 로고
    • The essential oil of Pistacia vera L. at various temperatures of direct thermal desorption using comprehensive gas chromatography coupled with time-of-flight mass spectrometry
    • M. Z. Ozel, F. Gogus, J. F. Hamilton, A. C. Lewis,. The essential oil of Pistacia vera L. at various temperatures of direct thermal desorption using comprehensive gas chromatography coupled with time-of-flight mass spectrometry. Chromatographia 2004, 60, 79.
    • (2004) Chromatographia , vol.60 , pp. 79
    • Ozel, M.Z.1    Gogus, F.2    Hamilton, J.F.3    Lewis, A.C.4
  • 28
    • 60549109691 scopus 로고    scopus 로고
    • Development and validation of a gas chromatography/mass spectrometry method for the metabolic profiling of human colon tissue
    • M. Mal, P. K. Koh, P. Y. Cheah, E. C. Chan,. Development and validation of a gas chromatography/mass spectrometry method for the metabolic profiling of human colon tissue. Rapid Commun. Mass Spectrom. 2009, 23, 487.
    • (2009) Rapid Commun. Mass Spectrom. , vol.23 , pp. 487
    • Mal, M.1    Koh, P.K.2    Cheah, P.Y.3    Chan, E.C.4
  • 29
    • 33646023117 scopus 로고    scopus 로고
    • An introduction to ROC analysis
    • T. Fawcett,. An introduction to ROC analysis. Pattern Recognit. Lett. 2006, 27, 861.
    • (2006) Pattern Recognit. Lett. , vol.27 , pp. 861
    • Fawcett, T.1
  • 30
    • 65649115837 scopus 로고    scopus 로고
    • On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm
    • H. Oberacher, M. Pavlic, K. Libiseller, B. Schubert, M. Sulyok, R. Schuhmacher, E. Csaszar, H. C. Kofeler,. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm. J. Mass Spectrom. 2009, 44, 494.
    • (2009) J. Mass Spectrom. , vol.44 , pp. 494
    • Oberacher, H.1    Pavlic, M.2    Libiseller, K.3    Schubert, B.4    Sulyok, M.5    Schuhmacher, R.6    Csaszar, E.7    Kofeler, H.C.8
  • 31
    • 79958140993 scopus 로고    scopus 로고
    • Quality evaluation of tandem mass spectral libraries
    • H. Oberacher, W. Weinmann, S. Dresen,. Quality evaluation of tandem mass spectral libraries. Anal. Bioanal. Chem. 2011, 400, 2641.
    • (2011) Anal. Bioanal. Chem. , vol.400 , pp. 2641
    • Oberacher, H.1    Weinmann, W.2    Dresen, S.3
  • 32
    • 84857229278 scopus 로고    scopus 로고
    • Towards a full reference library of MSn spectra II: A perspective from the library of pesticide spectra extracted from the literature/internet
    • B. L. Milman, I. K. Zhurkovich,. Towards a full reference library of MSn spectra II: a perspective from the library of pesticide spectra extracted from the literature/internet. Rapid Commun. Mass Spectrom. 2011, 25, 3697.
    • (2011) Rapid Commun. Mass Spectrom. , vol.25 , pp. 3697
    • Milman, B.L.1    Zhurkovich, I.K.2
  • 33
    • 84872800974 scopus 로고    scopus 로고
    • ROC curve equivalence using the Kolmogorov-Smirnov test
    • A. P. Bradley,. ROC curve equivalence using the Kolmogorov-Smirnov test. Pattern Recognit. Lett. 2013, 34, 470.
    • (2013) Pattern Recognit. Lett. , vol.34 , pp. 470
    • Bradley, A.P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.