DISCO2: A comprehensive peak alignment algorithm for two-dimensional gas chromatography time-of-flight mass spectrometry

Bing Wang, Aiqin Fang, Xue Shi, Seong Ho Kim, Xiang Zhang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Scopus citations

Abstract

A novel two-stage peak alignment algorithm, DISCO2, was developed for analysis of comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) data. This algorithm uses a mixture similarity measure to determine whether two peaks were generated by the same type of compound in different experiments. In the first stage, the algorithm detects and merges multiple peak entries of the same compound into one peak entry in each input peak list. Landmark peaks are selected from all samples based on two-dimensional retention times and mass spectral similarity. In the second stage, the original retention time shifts in the two-dimensional GC are corrected using a local linear fitting method. A progressive retention time mapping method is then employed to align peaks in all samples based on the parameters optimized in the first alignment stage.

Original languageEnglish (US)
Title of host publicationBio-Inspired Computing and Applications - 7th International Conference on Intelligent Computing, ICIC 2011, Revised Selected Papers
Pages486-491
Number of pages6
DOIs
StatePublished - 2011
Event7th International Conference on Intelligent Computing, ICIC 2011 - Zhengzhou, China
Duration: Aug 11 2011Aug 14 2011

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume6840 LNBI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

Other7th International Conference on Intelligent Computing, ICIC 2011
Country/TerritoryChina
CityZhengzhou
Period8/11/118/14/11

Keywords

  • GC×GC-TOFMS
  • mixture similarity
  • peak alignment
  • retention time

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