A TWO-STAGE PEAK ALIGNMENT ALGORITHM FOR TWO-DIMENSIONAL GAS CHROMATOGRAPHY TIME-OF-FLIGHT MASS SPECTROMETRY-BASED METABOLOMICS
نویسندگان
چکیده
منابع مشابه
A Two-stage Peak Alignment Algorithm for Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry-Based Metabolomics
Comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC/TOF-MS) has been applied to metabolomics analyses recently. However, retention time shifts in the two-dimensional gas chromatography will introduce difficulty to compare compound profiles obtained from multiple samples. In this work, a novel two-stage peak alignment algorithm has been developed...
متن کاملMetPP: a computational platform for comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics
MOTIVATION Due to the high complexity of metabolome, the comprehensive 2D gas chromatography time-of-flight mass spectrometry (GC×GC-TOF MS) is considered as a powerful analytical platform for metabolomics study. However, the applications of GC×GC-TOF MS in metabolomics are not popular owing to the lack of bioinformatics system for data analysis. RESULTS We developed a computational platform ...
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We report a novel two-stage alignment algorithm that contains full alignment and partial alignment, for the analysis of LC-MS based metabolomics data. The purpose of full alignment is to detect landmark peaks that present in all peak lists to be aligned. These peaks were first selected based on m/z value and isotopic peak profile matching. After removing peaks with large Euclidian distance of r...
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MOTIVATION Comprehensive two-dimensional gas chromatography mass spectrometry (GC × GC-MS) brings much increased separation capacity, chemical selectivity and sensitivity for metabolomics and provides more accurate information about metabolite retention times and mass spectra. However, there is always a shift of retention times in the two columns that makes it difficult to compare metabolic pro...
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Peak alignment is a critical procedure in mass spectrometry-based biomarker discovery in metabolomics. One of peak alignment approaches to comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) data is peak matching-based alignment. A key to the peak matching-based alignment is the calculation of mass spectral similarity scores. Various mass spectral similarity measures h...
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ژورنال
عنوان ژورنال: Computational and Structural Biotechnology Journal
سال: 2013
ISSN: 2001-0370
DOI: 10.5936/csbj.201304002