The temperature effect is usually regarded as one of the interference parameters in the routine analysis of near infrared (NIR) spectra.

Non-structural viral protein 5B (NS5B) is a viral protein in hepatitis C virus.Although various inhibitors against NS5B have been found, the activity prediction of similar untested inhibitors is still highly desirable. In this respect, the Tchebichef moments (TMs) calculated from the images of molecular structures were regarded as the independent variables while the inhibitory activity (pIC 50 ) was the dependent variable, and the predictive model was established by means of stepwise regression. The R-squared of leave-one-out cross-validation (Q 2 ) for the training set and the R-squared of prediction (R 2 p ) for external independent test set were 0.919 and 0.927, respectively. The obtained model was also evaluated strictly. Compared with the multivariate curve resolution with alternating least squares (MCR-ALS) and the QSAR approaches derived from the literature, the proposed method is more accurate and reliable. This study not only provides an effective approach to predict the biological activity of RNA replication's inhibitors, but also extends the QSAR modeling technique. K E Y W O R D Sbiological activity prediction model, hepatitis C virus, NS5B polymerase inhibitors, quantitative structure-activity relationship, Tchebichef image moments

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Diabetes mellitus and concurrent hypertension disorder are dreadful all over the world and are often managed by some drugs, such as metformin hydrochloride (MFH), enalapril maleate (ENM), and captopril (CAP). In this work, a reliable and fast quantitative analysis of these three components in tablets was carried out by Tchebichef image moment method and multivariate curve resolution with alternating least squares on three-dimensional (3D) spectra obtained by high-performance liquid chromatography coupled with photodiode array detection (HPLC-PAD). 3D spectra were obtained within only 2 min, and linear quantitative models were established by stepwise regression based on the calculated image moments. Among these two methods, Tchebichef image moment method showed outcome distinction. The correlation coefficients of cross-validation (R Loo-cv) are more than 0.988, while their recoveries are 100.1 ± 1.7% (MFH), 95.4 ± 5.4% (ENM), and 105.3 ± 5.7% (CAP), respectively. The intra-and inter-day precisions (RSD) are less than 5.42%. The proposed methods were also applied to the analysis of real tablets. This study reveals the effectiveness and convenience of the proposed image-moment method that may be a potential technology for the quality control and investigation of drugs in routine analysis.

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