DIDACTIC EXPERIMENT OF CHEMOMETRICS FOR PHARMACEUTICAL PELLETS MAPPING USING NEAR-INFRARED SPECTROSCOPY AND MULTIVARIATE CURVE RESOLUTION WITH ALTERNATING LEAST SQUARES: A TUTORIAL, PART IV

The aim of this manuscript is to present a didactic experiment based on the combination of Near Infrared chemical imaging and Multivariate Curve Resolution for beginners, undergraduate and graduate students. In this tutorial, using MATLAB environment, the instrumental signals will be separated into two matrices, of spectral profiles and relative concentrations in the samples. Then, chemical images were generated to identify and verify the distribution of the components in the pellet samples. Chemical imaging was obtained from the mapping of predetermined area and the results for relative concentrations obtained in the ALS optimization for the analyzed area. This approach was successfully tested in chemistry undergraduate course at the Chemistry Institute of Campinas State University.

本手稿旨在为初学者、本科生及研究生展示一项结合近红外化学成像（Near Infrared chemical imaging）与多元曲线分辨（Multivariate Curve Resolution）的教学实验。在本教程中，我们将在MATLAB环境下，将仪器采集的信号拆分为两个矩阵，分别对应样品的光谱轮廓与样品内各组分的相对浓度。随后，我们将生成化学成像结果，以识别并验证压片样品中各组分的分布情况。本次化学成像通过对预设区域进行测绘得到，相对浓度结果则来自分析区域的ALS（交替最小二乘）优化流程。该教学方法已在坎皮纳斯州立大学化学学院的化学本科课程中完成成功测试与应用。