Application of Fast Fourier Transform Cross-Correlation for the Alignment of Large Chromatographic and Spectral Datasets

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• 作者：Jason W. H. Wong ; Caterina Durante ; and Hugh M. Cartwright
• 刊名：Analytical Chemistry
• 出版年：2005
• 出版时间：September 1, 2005
• 年：2005
• 卷：77
• 期：17
• 页码：5655 - 5661
• 全文大小：265K
• 年卷期：v.77,no.17(September 1, 2005)
• ISSN：1520-6882

文摘

Preprocessing of chromatographic and spectral data is animportant aspect of analytical sciences. In particular,recent advances in proteomics have resulted in thegeneration of large data sets that require analysis. Toassist accurate comparison of chemical signals, we propose two methods for the alignment of multiple spectraldata sets. Based on methods previously described, eachchromatograph or spectrum to be aligned is divided andaligned as individual segments to a reference. However,our methods make use of fast Fourier transform for therapid computation of a cross-correlation function thatenables alignments between samples to be optimized. Theproposed methods are demonstrated in comparison withan existing method on a chromatographic and a massspectral data set. It is shown that our methods providean advantage of speed and a reduction of the number ofinput parameters required. The software implementationsfor the proposed alignment methods are available underthe downloads section at http://ptcl.chem.ox.ac.uk/~jwong/specalign.