Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact
In this study, UV-spectrophotometry coupled with chemometrics has been utilized to enhance the sustainability of quality control analysis of beta antagonists. First, we developed and optimized two eco-friendly chemometric-assisted methods without preliminary separation utilizing (1) multivariate cur...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/1/328 |
| _version_ | 1797440311099654144 |
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| author | Ahmed Mostafa Heba Shaaban |
| author_facet | Ahmed Mostafa Heba Shaaban |
| author_sort | Ahmed Mostafa |
| collection | DOAJ |
| description | In this study, UV-spectrophotometry coupled with chemometrics has been utilized to enhance the sustainability of quality control analysis of beta antagonists. First, we developed and optimized two eco-friendly chemometric-assisted methods without preliminary separation utilizing (1) multivariate curve resolution alternating least squares (MCR-ALS) and (2) well-established partial least squares regression (PLSR) multivariate calibration for the resolution and quantification of the most commonly prescribed beta antagonists in active pharmaceutical ingredients or commercial pharmaceutical products. The performance of the two proposed chemometric methods was computed and compared. Second, a comprehensive qualitative and quantitative evaluation of the eco-friendliness of the developed methods was performed utilizing the following greenness assessment tools: Green Analytical Procedure Index (GAPI), Analytical Eco-scale assessment (AES) tool, Raynie and Driver’s assessment tool and Analytical GREEnness Metric (AGREE). The models showed satisfactory recovery with a range from 99.83% to 101.12% for MCR-ALS and from 99.66% to 101.54% for PLSR. The optimized models were employed for green analysis of the investigated beta-blockers in single or co-formulated formulations without prior separation. The predictivity of the proposed MCR-ALS and the well-established PLSR method were very comparable. Nevertheless, the MCR-ALS method has the ability to recover the pure spectra of the studied analytes and the interferences as well. The proposed chemometric methods are fast, precise and do not need any sample pretreatment. In addition, they can be used as a benign substitute for the traditional methods used for the analysis of the investigated drugs in pharmaceutical products without harmful impacts on human health and the environment. They also provide advantages in terms of low solvent usage, reduced energy consumption and short analysis time, making them a safe and sustainable approach for quality control analysis. |
| first_indexed | 2024-03-09T12:05:21Z |
| format | Article |
| id | doaj.art-1633337aada64f8c93ce843b24974c61 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T12:05:21Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-1633337aada64f8c93ce843b24974c612023-11-30T22:57:59ZengMDPI AGMolecules1420-30492022-12-0128132810.3390/molecules28010328Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological ImpactAhmed Mostafa0Heba Shaaban1Department of Pharmaceutical Chemistry, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, King Faisal Road, P.O. Box 1982, Dammam 31441, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, King Faisal Road, P.O. Box 1982, Dammam 31441, Saudi ArabiaIn this study, UV-spectrophotometry coupled with chemometrics has been utilized to enhance the sustainability of quality control analysis of beta antagonists. First, we developed and optimized two eco-friendly chemometric-assisted methods without preliminary separation utilizing (1) multivariate curve resolution alternating least squares (MCR-ALS) and (2) well-established partial least squares regression (PLSR) multivariate calibration for the resolution and quantification of the most commonly prescribed beta antagonists in active pharmaceutical ingredients or commercial pharmaceutical products. The performance of the two proposed chemometric methods was computed and compared. Second, a comprehensive qualitative and quantitative evaluation of the eco-friendliness of the developed methods was performed utilizing the following greenness assessment tools: Green Analytical Procedure Index (GAPI), Analytical Eco-scale assessment (AES) tool, Raynie and Driver’s assessment tool and Analytical GREEnness Metric (AGREE). The models showed satisfactory recovery with a range from 99.83% to 101.12% for MCR-ALS and from 99.66% to 101.54% for PLSR. The optimized models were employed for green analysis of the investigated beta-blockers in single or co-formulated formulations without prior separation. The predictivity of the proposed MCR-ALS and the well-established PLSR method were very comparable. Nevertheless, the MCR-ALS method has the ability to recover the pure spectra of the studied analytes and the interferences as well. The proposed chemometric methods are fast, precise and do not need any sample pretreatment. In addition, they can be used as a benign substitute for the traditional methods used for the analysis of the investigated drugs in pharmaceutical products without harmful impacts on human health and the environment. They also provide advantages in terms of low solvent usage, reduced energy consumption and short analysis time, making them a safe and sustainable approach for quality control analysis.https://www.mdpi.com/1420-3049/28/1/328multivariate curve resolution alternating least squaresPLSbeta antagonistsβ-blockersgreen analysisUV-Vis spectrophotometry |
| spellingShingle | Ahmed Mostafa Heba Shaaban Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact Molecules multivariate curve resolution alternating least squares PLS beta antagonists β-blockers green analysis UV-Vis spectrophotometry |
| title | Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact |
| title_full | Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact |
| title_fullStr | Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact |
| title_full_unstemmed | Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact |
| title_short | Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact |
| title_sort | chemometric assisted uv spectrophotometric methods using multivariate curve resolution alternating least squares and partial least squares regression for determination of beta antagonists in formulated products evaluation of the ecological impact |
| topic | multivariate curve resolution alternating least squares PLS beta antagonists β-blockers green analysis UV-Vis spectrophotometry |
| url | https://www.mdpi.com/1420-3049/28/1/328 |
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