Authors :
Faith O. Osabuohien
Volume/Issue :
Volume 10 - 2025, Issue 10 - October
Google Scholar :
https://tinyurl.com/3atypetr
Scribd :
https://tinyurl.com/mvjbzw7r
DOI :
https://doi.org/10.38124/ijisrt/25oct1325
Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.
Note : Google Scholar may take 30 to 40 days to display the article.
Abstract :
Developing chromatographic methods usually encounters challenges of achieving analytical robustness and
adhering to the principles of greenness through Green Analytical Chemistry (GAC). Traditional One-Variable-at-a-Time
(OVAT) optimization techniques often fail to capture complex factor interactions, resulting in inefficient methods and
subsequent environmental impacts. This paper introduced chemometrics, which encompasses multivariate analysis
(MVA), Design of Experiments (DoE), and Monte Carlo simulations as a data-driven and systematic solution.
Chemometric optimization helps to identify Critical Method Parameters (CMPs) and facilitates the development of
Method Operable Design Region (MODR), within which analytical performance is reliable and consistent. The integration
of GAC metrics, such as the Analytical GREEnness (AGREE) calculator, would promote sustainability through
chemometric approaches by reducing solvent consumption, lowering energy demands, minimizing waste generation, and
shorter analysis times. Thus, the relationship between chemometrics and GAC provides a framework for developing
efficient, robust, and environmentally responsible chromatographic methods that comply with regulatory expectations and
Quality-by-Design (QbD) principles.
Keywords :
Chemometric Optimization, Robust Chromatographic, Green Chromatographic, Pharmaceuticals, One-Variable-at-a- Time, Green Analytical Chemistry.
References :
- Abud, T. P., Augusto, A. A., Fortes, M. Z., Maciel, R. S., & Borba, B. S. (2022). State of the art Monte Carlo method applied to power system analysis with distributed generation. Energies, 16(1), 394.
- Aly, A. A., & Górecki, T. (2019). Green chromatography and related techniques. In Green analytical chemistry: past, present and perspectives (pp. 241-298). Singapore: Springer Singapore.
- Antony, J. (2023). Design of experiments for engineers and scientists. Elsevier.
- Beg, S., Hasnain, M. S., Rahman, M., & Swain, S. (2019). Introduction to quality by design (QbD): fundamentals, principles, and applications. In Pharmaceutical quality by design (pp. 1-17). Academic Press.
- Bystrzanowska, M., & Tobiszewski, M. (2020). Chemometrics for Selection, Prediction, and Classification of Sustainable Solutions for Green Chemistry—A Review, Symmetry, 12, 2055.
- Caroço, R. F. (2019). Model-based Monitoring and Optimization of a Bio-based Process.
- Degerman, M., Westerberg, K., & Nilsson, B. (2009). A Model‐Based Approach to Determine the Design Space of Preparative Chromatography. Chemical Engineering & Technology, 32, 1195-1202.
- Farinini, E. (2024). Use of Experimental Design and Multivariate Analysis for solving industrial problems.
- Fernandes, F. A. N. (2024). Experimental design for chemometrics: best practices. In Chemometrics (pp. 39-59). Elsevier.
- Freier, L., & von Lieres, E. (2018). Robust Multi‐Objective Global Optimization of Stochastic Processes with a Case Study in Gradient Elution Chromatography. Biotechnology Journal, 13.
- Gupta, M.K., Ghuge, A., Parab, M., Al-Refaei, Y., Khandare, A., Dand, N., & Waghmare, N. (2022). A comparative review on High-Performance Liquid Chromatography (HPLC), Ultra Performance Liquid Chromatography (UPLC) & High-Performance Thin Layer Chromatography (HPTLC) with current updates, Current Issues in Pharmacy and Medical Sciences, 35(4):224-228.
- Hammed, V.: Solubility of CO2 in Paramagnetic Ionic Liquids. ProQuest Dissertations Publishing, North Carolina Agricultural and Technical State University (2023)
- Haviari, S., & Mentré, F. (2024). Distributive randomization: a pragmatic fractional factorial design to screen or evaluate multiple simultaneous interventions in a clinical trial. BMC Medical Research Methodology, 24(1), 64.
- Heiβelmann, D., Franke, M., Rost, K., Wendt, K., Kistner, T., & Schwehn, C. (2019). Determination of measurement uncertainty by Monte Carlo simulation. In Advanced Mathematical and Computational Tools in Metrology and Testing XI (pp. 192-202).
- Hessel, V., Tran, N. N., Asrami, M. R., Tran, Q. D., Long, N. V. D., Escribà-Gelonch, M., ... & Sundmacher, K. (2022). Sustainability of green solvents–review and perspective. Green Chemistry, 24(2), 410-437.
- Imam, M. S., & Abdelrahman, M. M. (2023). How environmentally friendly is the analytical process? A paradigm overview of ten greenness assessment metric approaches for analytical methods. Trends in Environmental Analytical Chemistry, 38, e00202.
- Jagan, B. G. V. S., Murthy, P. N., Mahapatra, A. K., & Patra, R. K. (2021). Quality by Design (QbD): Principles, underlying concepts, and regulatory prospects. The Thai Journal of Pharmaceutical Sciences, 45(1), 54-69.
- Jankovic, A., Chaudhary, G., & Goia, F. (2021). Designing the design of experiments (DOE)–An investigation on the influence of different factorial designs on the characterization of complex systems. Energy and Buildings, 250, 111298.
- Joshi, D. R., & Adhikari, N. (2019). An overview on common organic solvents and their toxicity. J. Pharm. Res. Int, 28(3), 1-18.
- Kariminejad, M., Tormey, D., Ryan, C., O'Hara, C., Weinert, A., & McAfee, M. (2024). Single and multi-objective real-time optimisation of an industrial injection moulding process via a Bayesian adaptive design of experiment approach. Scientific Reports, 14(1), 29799.
- Khalid, M., Abubakar, Faizan, M., & Kumar, L. (2024). Role of Chromatography in Pharmaceutical Analysis: Trends and Future Perspectives. International Journal for Research in Applied Science and Engineering Technology.
- Knoop, J.E.; Hammed, V.; Yoder, L.D.; Maselugbo, A.O.; Sadiku, B.L.; Alston, J.R. Synthesis, characterization, and magnetic properties of lanthanide-containing paramagnetic ionic liquids: an Evan's NMR study. ACS Appl. Eng. Mater. 2023, 1, 2831-2846. DOI: 10.1021/acsaenm.3c00240
- Madhuri, V., Pandreka, M.K., Gayatri, G., Yamini, M., Abhishek, G., Gope, E.R., Raghava, D., & Nageswara, R.K. (2024). Advances in High-Performance Liquid Chromatography (HPLC) and Ultra-Performance Liquid Chromatography (UPLC), Journal of Pharma Insights and Research.
- McGrath, R. N., Xu, Y., & Taylor, A. (2024). Screening main and interaction effects in a Plackett-Burman design. Communications in Statistics-Simulation and Computation, 53(11), 5180-5200.
- Nakov, N., Acevska, J., Brezovska, K., Petkovska, R., Kavrakovski, Z., & Dimitrovska, A. (2022). Possibilities and challenges of "green" chromatographic solutions, Macedonian Pharmaceutical Bulletin, 68(1):37-38.
- Pena-Pereira, F., Wojnowski, W., & Tobiszewski, M. (2020). AGREE—Analytical GREEnness metric approach and software. Analytical chemistry, 92(14), 10076-10082.
- rayudu, s. (2023). an exploration of high-performance liquid chromatography. international journal of scientific research.
- Sajid, M., & Płotka-Wasylka, J. (2022). Green analytical chemistry metrics: A review. Talanta, 238, 123046.
- Szpisják-Gulyás, N., Al-Tayawi, A. N., Horváth, Z. H., László, Z., Kertész, S., & Hodúr, C. (2023). Methods for experimental design, central composite design and the Box–Behnken design, to optimise operational parameters: A review. Acta Alimentaria, 52(4), 521-537.
- Tamandani, M., & Hashemi, S. H. (2022). Central composite design (CCD) and Box-Behnken design (BBD) for the optimization of a molecularly imprinted polymer (MIP) based pipette tip micro-solid phase extraction (SPE) for the spectrophotometric determination of chlorpyrifos in food and juice. Analytical Letters, 55(15), 2394-2408.
- Taylor, C. J., Pomberger, A., Felton, K. C., Grainger, R., Barecka, M., Chamberlain, T. W., ... & Lapkin, A. A. (2023). A brief introduction to chemical reaction optimization. Chemical Reviews, 123(6), 3089-3126.
- Triñanes, S., Rodríguez-Mier, P., Cobas, C., Sanchez, E.F., Phan-tan-luu, R., & Cela, R. (2020). Robustness assessment in computer-assisted liquid chromatography procedures based on desirability functions. Journal of chromatography. A, 460439.
- Venkatachalam, M., Shum-Chéong-Sing, A., Caro, Y., Dufossé, L., & Fouillaud, M. (2021). OVAT analysis and response surface methodology based on nutrient sources for optimization of pigment production in the marine-derived fungus Talaromyces albobiverticlius 30548 submerged fermentation. Marine drugs, 19(5), 248.
- Williamson, E. M., Sun, Z., Mora-Tamez, L., & Brutchey, R. L. (2022). Design of experiments for nanocrystal syntheses: a how-to guide for proper implementation. Chemistry of Materials, 34(22), 9823-9835.
- Yabré, M., Ferey, L., Somé, T. I., Sivadier, G., & Gaudin, K. (2020). Development of a green HPLC method for the analysis of artesunate and amodiaquine impurities using Quality by Design. Journal of Pharmaceutical and Biomedical Analysis, 190, 113507.
- Zou, Y., Tang, W., & Li, B. (2024). Mass spectrometry in the age of green analytical chemistry. Green Chemistry, 26(9), 4975-4986.
Developing chromatographic methods usually encounters challenges of achieving analytical robustness and
adhering to the principles of greenness through Green Analytical Chemistry (GAC). Traditional One-Variable-at-a-Time
(OVAT) optimization techniques often fail to capture complex factor interactions, resulting in inefficient methods and
subsequent environmental impacts. This paper introduced chemometrics, which encompasses multivariate analysis
(MVA), Design of Experiments (DoE), and Monte Carlo simulations as a data-driven and systematic solution.
Chemometric optimization helps to identify Critical Method Parameters (CMPs) and facilitates the development of
Method Operable Design Region (MODR), within which analytical performance is reliable and consistent. The integration
of GAC metrics, such as the Analytical GREEnness (AGREE) calculator, would promote sustainability through
chemometric approaches by reducing solvent consumption, lowering energy demands, minimizing waste generation, and
shorter analysis times. Thus, the relationship between chemometrics and GAC provides a framework for developing
efficient, robust, and environmentally responsible chromatographic methods that comply with regulatory expectations and
Quality-by-Design (QbD) principles.
Keywords :
Chemometric Optimization, Robust Chromatographic, Green Chromatographic, Pharmaceuticals, One-Variable-at-a- Time, Green Analytical Chemistry.