Study of the similarity between distribution maps of concentration in near-infrared spectroscopy chemical imaging obtained by different multivariate calibration approaches

Author(s)

Sabin, Guilherme Post ^[1] ; de Carvalho Rocha, Werickson Fortunato ^[1] ; Poppi, Ronei Jesus ^[1]

Affiliation

^[1] Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13084971 Campinas, SP - Brazil

• Document type: Journal article
• Source: Microchemical Journal; v. 99, n. 2, p. 542-547, NOV 2011.
• Web of Science Citations: 7

Abstract

Nowadays, near-infrared spectroscopy chemical imaging (NIR-CI) has been widely used in pharmaceutical analysis since it provides important surface information about the samples. In this work the information of NIR-CI at the pixel level was compared through calculation of the similarity between distribution maps of concentration obtained by different multivariate calibration approaches. The comparison was performed by using four different multivariate methods (MCR, MLR, CLS and PLS) in analysis of carbamazepine pharmaceutical formulations. For global determination, all models developed showed RMSEP below 1.9% (w/w) for active principal ingredient (API) and better than 4.6% (w/w) for excipients. Also, the distribution maps obtained by PLS. CLS and MCR showed great similarity for all compounds of the formulation as well with concentrations in the tablets. However, comparing the distribution maps obtained by MLR with those from the other chemometric tools, a lower similarity was observed. Thus, this fitted model does not ensure, by itself, that the images obtained are reliable or accurate. The paper also compares the distribution maps of concentrations obtained from all constituents present in the pharmaceutical formulation with their respective micrographs. (C) 2011 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 06/07309-3 - Novel analytical strategies for studies involving biomolecules
• Grantee: Elias Ayres Guidetti Zagatto
• Support Opportunities: Research Projects - Thematic Grants