Multiscale peak alignment for chromatographic datasets.
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.
College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, China.
Zhi-Min
ZM
Zhang
Yi-Zeng
YZ
Liang
Hong-Mei
HM
Lu
Bin-Bin
BB
Tan
Xiao-Na
XN
Xu
Miguel
M
Ferro
D000465:Algorithms; D002845:Chromatography / Q000191:economics / Q000379:methods*; D002851:Chromatography, High Pressure Liquid / Q000191:economics / Q000379:methods; D005227:Fatty Acids / Q000097:blood; D006801:Humans; D010363:Pattern Recognition, Automated / Q000191:economics / Q000379:methods*; D010946:Plants, Medicinal / Q000737:chemistry; D013997:Time Factors
D005227:Fatty Acids