Spectroscopic imaging and chemometrics: a powerful combination for global and local sample analysis

• Published in: TrAC, Trends in analytical chemistry (Regular ed.) Vol. 23; no. 1; pp. 70 - 79
• Main Authors: Juan, Anna de, Tauler, Romà, Dyson, Raylene, Marcolli, Claudia, Rault, Marianne, Maeder, Marcel
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 2004; Elsevier Science
• Subjects: Analysis; Biological and medical sciences; General pharmacology; Medical sciences; Pharmacology. Drug treatments; Dosage form; Data processing; Raman spectrometry; Multivariate analysis; Chemometrics; Principal component analysis
• ISSN: 0165-9936; 1879-3142
• DOI: 10.1016/S0165-9936(04)00101-3

Merging spectroscopic imaging and chemometrics enhances the outcomes of instrumental technology and data analysis. Multivariate exploratory and resolution methods can be adapted to image analysis and provide global and local information about pure compounds in an imaged sample. Knowing in detail how the chemical compounds are distributed over the scanned surface gives valuable information about essential issues in the manufacture and the characterization of products, such as evenness of composition and, therefore, homogeneity of the sample. The power to detect and to locate impurities is also greatly enhanced because these unwanted compounds could show locally large concentrations (and signals), even though their abundance on the surface is very low. The capabilities of this combination are shown in an example of pharmaceutical product control, where analysis of the end product requires chemical characterization and quantitative information at global and local levels. The approach used and the kind of information obtained is general and can be applied to the analysis of images in other fields.