### PCA classification

If you need to classify your samples by their mass spectra against a training set (created in PCA detective - included here). The classification type is one-class classifier (the unknown is tested against each class consecutively) and the method is Principal Component Analysis / Mahalanobis Distance.

PCA detective is a freeware chemometrics software for classification of substances using their mass-spectra. The used multivariate analysis is based on Principal Component Analysis with Mahalanobis Distance (PCA-MD) and it is of one class classifier category. PCA detective has been tested using mass-spectra, but there is no limitation to be used with any other kind of characteristic spectra (e.g. VIS, IR, NMR). The only twist is to find appropriate channel (bin) size, which in case of mass-spec is naturally the mass number.

PCA detective is quick, provides variety of tools to optimize your PCA training and it can do classification by itself.

PCA detective is a nice project, but Classifion (freeware) is more mature product with more optimization options and automation.