partial least squares discriminant analysis (PLS-DA)

Chemometric methods for spectroscopy-based pharmaceutical analysis

Spectroscopy is widely used to characterize pharmaceutical products or processes, especially due to its desirable characteristics of being rapid, cheap, non-invasive/non-destructive and applicable both off-line and in-/at-/on-line. Spectroscopic techniques produce profiles containing a high amount of information, which can profitably be exploited through the use of multivariate mathematic and statistic (chemometric) techniques.

Simultaneous quantification of caffeine and chlorogenic acid in coffee green beans and varietal classification of the samples by HPLC-DAD coupled with chemometrics

A chromatographic procedure (HPLC-DAD) using a relatively rapid gradient has been combined with a chemometric curve deconvolution method, multivariate curve resolution-alternating least squares (MCR-ALS), in order to quantify caffeine and chlorogenic acid in green coffee beans.

Verification of authenticity and fraud detection in South African honey using NIR spectroscopy

The South African honey industry will benefit from a reliable method that can verify authenticity as well as detect fraudulence of honey that is on the market. This work presents the use of near-infrared (NIR) spectroscopy in combination with chemometrics as a fast and relatively inexpensive method to discriminate between authentic South African and imported and/or adulterated honey.