College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha 410083, China.
J Chromatogr A. 2012 Feb 3;1223:93-106. doi: 10.1016/j.chroma.2011.12.047. Epub 2011 Dec 22.
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.
色谱技术已经广泛应用于许多领域，如代谢组学和草药质量控制。预处理，特别是峰对齐，是通过化学计量学和统计学从数据集中提取有用信息之前的一项耗时任务。为了准确快速地对齐一维色谱中的偏移峰，本研究提出了多尺度峰对齐（MSPA）方法。基于连续小波变换（CWT）检测每个色谱图的峰，并从小到大逐渐与参考色谱图对齐，快速傅里叶变换互相关加速对齐过程。该方法与两种广泛使用的色谱数据集对齐方法进行了比较，结果表明 MSPA 可以保持峰的形状，并且在对齐过程中具有出色的速度。此外，MSPA 方法具有鲁棒性，对噪声和基线不敏感。MSPA 已实现并可在 http://code.google.com/p/mspa 上获得。
