A two-stage peak alignment algorithm for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics

Computational and Structural Biotechnology Journal

Volumn 7, Issue 8, 2013, Pages e201304002-

  Wang, Bing ^a,b  

^a TONGJI UNIVERSITY   (China)

^b Ministry of Education   (China)

Author keywords

GC GC TOF MS; Metabolomics; Peak alignment; Retention time; Spectrum similarity

Indexed keywords

EID: 84902134798     PISSN: None     EISSN: 20010370     Source Type: Journal    
DOI: 10.5936/csbj.201304002     Document Type: Article

References (17)

1. Ong RC, Marriott PJ (2002) A review of basic concepts in comprehensive two-dimensional gas chromatography. J Chromatogr Sci 40:276-291. (Pubitemid 35025278)
2. Shellie R, Marriott PJ (2002) Comprehensive two-dimensional gas chromatography with fast enantioseparation. Anal Chem 74:5426-5430. (Pubitemid 35215378)
3. Cordero C, Liberto E, Bicchi C, Rubiolo P, Schieberle P, et al. Profiling food volatiles by comprehensive two-dimensional ga schromatography coupled with mass spectrometry: advanced fingerprinting approaches for comparative analysis of the volatile fraction of roasted hazelnuts (Corylus avellana L.) from different origins. J Chromatogr A 1217:5848-5858.
4. Zeng ZD, Hugel HM, Marriott PJ Chemometrics in comprehensive multidimensional separations. Anal Bioanal Chem 401:2373-2386.
5. Bedair M, Sumner LW (2008) Current and emerging mass-spectrometry technologies for metabolomics. Trac-Trends in Analytical Chemistry 27:238-250.
6. Pierce KM, Hoggard JC, Mohler RE, Synovec RE (2008) Recent advancements in comprehensive two-dimensional separations with chemometrics. Journal of chromatography A 1184:341-352. (Pubitemid 351296212)
7. Kim S, Fang A, Wang B, Jeong J, Zhang X An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure. Bioinformatics 27:1660-1666.
8. Kim S, Koo I, Fang A, Zhang X Smith-Waterman peak alignment for comprehensive two-dimensional gas chromatography-mass spectrometry. BMC Bioinformatics 12:235.
9. Podwojski K, Fritsch A, Chamrad DC, Paul W, Sitek B, et al. (2009) Retention time alignment algorithms for LC/MS data must consider non-linear shifts. Bioinformatics 25:758-764.
10. Fraga CG, Prazen BJ, Synovec RE (2001) Objective data alignment and chemometric analysis of comprehensive two-dimensional separations with run-to-run peak shifting on both dimensions. Anal Chem 73:5833-5840. (Pubitemid 34042198)
11. Prazen BJ, Synovec RE, Kowalski BR (1998) Standardization of Second-Order Chromatographic/Spectroscopic Data for Optimum Chemical Analysis. Analitical Chemistry 70:205-429.
12. van Mispelaar VG, Tas AC, Smilde AK, Schoenmakers PJ, van Asten AC (2003) Quantitative analysis of target components by comprehensive two-dimensional gas chromatography. J Chromatogr A 1019:15-29. (Pubitemid 37329894)
13. Pierce KM, Wood LF, Wright BW, Synovec RE (2005) A comprehensive two-dimensional retention time alignment algorithm to enhance chemometric analysis of comprehensive two-dimensional separation data. Anal Chem 11:7735-7743. (Pubitemid 41746241)
14. Zhang D, Huang X, Regnier FE, Zhang M (2008) Two-dimensional correlation optimized warping algorithm for aligning GC x GC-MS data. Anal Chem 80:2664-2671. (Pubitemid 351556425)
15. Nielsen N-PV, Carstensen JM, Smedsgaard J (1998) Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping Journal of Chromatography A 805:17-35. (Pubitemid 28231183)
16. Oh C, Huang X, Regnier FE, Buck C, Zhang X (2008) Comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry peak sorting algorithm. Journal of chromatography A 1179:205-215.
17. Wang B, Fang A, Heim J, Bogdanov B, Pugh S, et al. (2010) DISCO: distance and spectrum correlation optimization alignment for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics. Analytical chemistry 82:5069-5081.