Two-dimensional correlation optimized warping algorithm for aligning GC x GC-MS data.
A two-dimensional (2-D) correlation optimized warping (COW) algorithm has been developed to align 2-D gas chromatography coupled with time-of-flight mass spectrometry (GC x GC/TOF-MS) data. By partitioning raw chromatographic profiles and warping the grid points simultaneously along the first and second dimensions on the basis of applying a one-dimensional COW algorithm to characteristic vectors, nongrid points can be interpolatively warped. This 2-D algorithm was directly applied to total ion counts (TIC) chromatographic profiles of homogeneous chemical samples, i.e., samples including mostly identical compounds. For heterogeneous chemical samples, the 2-D algorithm is first applied to certain selected ion counts chromatographic profiles, and the resultant warping parameters are then used to warp the corresponding TIC chromatographic profiles. The developed 2-D COW algorithm can also be applied to align other 2-D separation images, e.g., LC x LC data, LC x GC data, GC x GC data, LC x CE data, and CE x CE data.
Zhang
Dabao
D
Department of Statistics, Purdue University, West Lafayette, Indiana 47907, USA.
Huang
Xiaodong
X
Regnier
Fred E
FE
Zhang
Min
M
D000465:Algorithms; D000596:Amino Acids / Q000032:analysis / Q000737:chemistry; D005227:Fatty Acids / Q000032:analysis / Q000737:chemistry; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*
D000596:Amino Acids; D005227:Fatty Acids