Overlapped moving windows followed by principal component analysis to extract information from chromatograms and application to classification analysis

Variable generation from chromatograms is conveniently accomplished using unsupervised rather than manual techniques. With unsupervised techniques, there is no need for selecting a few peaks for manual integration and valuable information is quickly and efficiently collected. The generation of variables can be performed by using either peak searching or moving window (MW) strategies. With a MW approach, the peaks are ignored and many variables, only part of them carrying information, are generated. Thus, variable generation by MWs should be followed by data compression to generate the variables to be further used for classification or quantitation purposes. In this work, unsupervised proces…