Acta Pharm. 69 (2019) 217-231


full paper

Original research paper


Quantitative analysis and resolution of pharmaceuticals in the environment using multivariate curve resolution-alternating least squares (MCR-ALS)


Department of Pharmaceutical Chemistry, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, King Faisal Road, P.O. Box 1982, Dammam 31441, Saudi Arabia

Accepted September 29, 2018

Published online October 15, 2018


The study presents the application of multivariate curve resolution alternating least squares (MCR-ALS) with a correlation constraint for simultaneous resolution and quantification of ketoprofen, naproxen, paracetamol and caffeine as target analytes and triclosan as an interfering component in different water samples using UV-Vis spectrophotometric data. A multivariate regression model using the partial least squares regression (PLSR) algorithm was developed and calculated. The MCR-ALS results were compared with the PLSR obtained results. Both models were validated on external sample sets and were applied to the analysis of real water samples. Both models showed comparable and satisfactory results with the relative error of prediction of real water samples in the range of 1.709.75 % and 1.649.43 % for MCR-ALS and PLSR, resp. The obtained results show the potential of MCR-ALS with correlation constraint to be applied for the determination of different pharmaceuticals in complex environmental matrices.


Keywords: multivariate curve resolution alternating least squares, correlation constraint, partial least squares, multivariate calibration, environmental analysis, UV-Vis spectrophotometry