期刊
JOURNAL OF CHROMATOGRAPHY A
卷 1223, 期 -, 页码 93-106出版社
ELSEVIER
DOI: 10.1016/j.chroma.2011.12.047
关键词
Chromatography; Peak alignment; Fast Fourier transform; Cross correlation; Shannon information content
资金
- National Nature Foundation Committee of PR China [20875104, 10771217, 20975115, 21105129, 21175157]
- Ministry of Science and Technology of China [2007DFA40680]
- Hunan Provincial Innovation Foundation [CX2010B058]
- Ministry of Education of China [092301020]
- Graduate Degree Thesis Innovation Foundation of Central South University [092301020]
- Central South University [092301020, 2010QZZD007, 2011QNZT053]
Chromatography has been extensively applied in many fields, such as metabolomics and quality control of herbal medicines. Preprocessing, especially peak alignment, is a time-consuming task prior to the extraction of useful information from the datasets by chemometrics and statistics. To accurately and rapidly align shift peaks among one-dimensional chromatograms, multiscale peak alignment (MSPA) is presented in this research. Peaks of each chromatogram were detected based on continuous wavelet transform (CWT) and aligned against a reference chromatogram from large to small scale gradually, and the aligning procedure is accelerated by fast Fourier transform cross correlation. The presented method was compared with two widely used alignment methods on chromatographic dataset, which demonstrates that MSPA can preserve the shapes of peaks and has an excellent speed during alignment. Furthermore, MSPA method is robust and not sensitive to noise and baseline. MSPA was implemented and is available at http://code.google.com/p/mspa. (C) 2011 Published by Elsevier B.V.
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