色谱法
化学
数据矩阵
基质(化学分析)
化学计量学
分析化学(期刊)
克莱德
生物化学
基因
系统发育树
作者
Niels-Peter Vest Nielsen,Jens Michael Carstensen,Jørn Smedsgaard
标识
DOI:10.1016/s0021-9673(98)00021-1
摘要
The use of chemometric data processing is becoming an important part of modern chromatography. Most chemometric analyses are performed on reduced data sets using areas of selected peaks detected in the chromatograms, which means a loss of data and introduces the problem of extracting peak data from the chromatographic profiles. These disadvantages can be overcome by using the entire chromatographic data matrix in chemometric analyses, but it is necessary to align the chromatograms, as small unavoidable differences in experimental conditions causes minor changes and drift. Previous aligning methods either fail to utilise the entire data matrix or rely on peak detection, thus having the same limitations as the commonly used chemometric procedures. The method presented uses the entire chromatographic data matrices and does not require any preprocessing e.g., peak detection. It relies on piecewise linear correlation optimised warping (COW) using two input parameters which can be estimated from the observed peak width. COW is demonstrated on constructed single trace chromatograms and on single and multiple wavelength chromatograms obtained from HPLC diode detection analyses of fungal extracts1.
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