Combining chemometric tools with infrared (IR) spectroscopy
The methods of vibrational spectroscopy, such as NIR and FT-IR, are fast and easy to use fingerprinting techniques, that can be used without (or with minimum) sample preparation, are not destructive, and have shown great effectiveness for the solution of many different kind of problems. However, it must be stressed that these techniques, in order to provide accurate and reliable answers, need to be coupled to a proper chemometric data treatment. In this communication, the successful coupling of different chemometric approaches to experimental data collection in the infrared region of the electromagnetic spectrum for the solution of problems related to the quality of foods and agricultural products in general will be presented. In particular, it will be shown how the different problems and the different data involved may call for a specific data processing approach, depending on the final questions to be answered, on the sampling and/or the experimental design involved and on the possible presence of other (uncontrolled) sources of variation. It will also be discussed how the knowledge about the systems under investigation can be improved by integrating the information obtained by different analysis made on the same samples through data fusion protocols.
Marini, F. (2021). Combining chemometric tools with infrared (IR) spectroscopy. Acta Hortic. 1311, 75-82
infrared spectroscopy, chemometrics, multivariate modeling, data fusion