TY - JOUR
T1 - Improving the quality of biomarker candidates in untargeted metabolomics via peak table-based alignment of comprehensive two-dimensional gas chromatography-mass spectrometry data
AU - Bean, Heather D.
AU - Hill, Jane E.
AU - Dimandja, Jean Marie D.
N1 - Publisher Copyright:
© 2015 Elsevier B.V.
PY - 2015/5/15
Y1 - 2015/5/15
N2 - The potential of high-resolution analytical technologies like GC. ×. GC/TOF MS in untargeted metabolomics and biomarker discovery has been limited by the development of fully automated software that can efficiently align and extract information from multiple chromatographic data sets. In this work we report the first investigation on a peak-by-peak basis of the chromatographic factors that impact GC. ×. GC data alignment. A representative set of 16 compounds of different chromatographic characteristics were followed through the alignment of 63 GC. ×. GC chromatograms. We found that varying the mass spectral match parameter had a significant influence on the alignment for poorly-resolved peaks, especially those at the extremes of the detector linear range, and no influence on well-chromatographed peaks. Therefore, optimized chromatography is required for proper GC. ×. GC data alignment. Based on these observations, a workflow is presented for the conservative selection of biomarker candidates from untargeted metabolomics analyses.
AB - The potential of high-resolution analytical technologies like GC. ×. GC/TOF MS in untargeted metabolomics and biomarker discovery has been limited by the development of fully automated software that can efficiently align and extract information from multiple chromatographic data sets. In this work we report the first investigation on a peak-by-peak basis of the chromatographic factors that impact GC. ×. GC data alignment. A representative set of 16 compounds of different chromatographic characteristics were followed through the alignment of 63 GC. ×. GC chromatograms. We found that varying the mass spectral match parameter had a significant influence on the alignment for poorly-resolved peaks, especially those at the extremes of the detector linear range, and no influence on well-chromatographed peaks. Therefore, optimized chromatography is required for proper GC. ×. GC data alignment. Based on these observations, a workflow is presented for the conservative selection of biomarker candidates from untargeted metabolomics analyses.
KW - Biomarker
KW - Comprehensive two-dimensional gas chromatography
KW - Data alignment
KW - GC×GC-MS
KW - Untargeted metabolomics
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U2 - 10.1016/j.chroma.2015.03.001
DO - 10.1016/j.chroma.2015.03.001
M3 - Article
C2 - 25857541
AN - SCOPUS:84927691426
SN - 0021-9673
VL - 1394
SP - 111
EP - 117
JO - Journal of Chromatography A
JF - Journal of Chromatography A
ER -