METHOD OF ANALYSIS OF NIR DATA

摘要

A method for providing qualitative analysis of solid forms of a chemical compound/or drug candidate including polymorphous, hydrates, solvates and amorphous solids that does not require an a priori knowledge of either the solid form or the total number of groups of solid forms. The invention includes application of cluster analysis of NIR spectra using principal component anlysis (PCA) techniques for segregating the samples into groups. A Malalanobis distance algorithm is then utilised to calculate the Mahalanobis distance between the clustered data and established discrete groups of the samples having the same solid form. Accordingly, utilisation of the method of the invention quickly provides a determination of the number of groups of solid forms thereby increasing the efficiency by eliminating redundant screening of the same solid forms.