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Two-Dimensional Correlation Optimized Warping Algorithm for Aligning GC×GC−MS Data

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Department of Statistics, Department of Chemistry, and Bindley Bioscience Center, Purdue University, West Lafayette, Indiana 47907
Cite this: Anal. Chem. 2008, 80, 8, 2664–2671
Publication Date (Web):March 20, 2008
https://doi.org/10.1021/ac7024317
Copyright © 2008 American Chemical Society
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Abstract

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×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×LC data, LC×GC data, GC×GC data, LC×CE data, and CE×CE data.

†

 Department of Statistics.

‡

 Department of Chemistry.

§

 Bindley Bioscience Center.

*

 To whom correspondence should be addressed. Phone:  (765) 496-7921, Fax:  (765) 494-0558. E-mail:  [email protected]

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