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Two-dimensional correlation optimized warping algorithm for aligning GCxGC-MS data
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DOI：10.1021/ac7024317.png)
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Abstract
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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 (GCxGC/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.
Keywords:
PRINCIPAL COMPONENT ANALYSIS
GAS-CHROMATOGRAPHY
MASS-SPECTROMETRY
QUANTITATIVE-ANALYSIS
CHEMOMETRIC ANALYSIS
ALIGNMENT ALGORITHM
METABOLITES
RECOGNITION
SEPARATIONS
SAMPLES
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