Chemometrics for Selection, Prediction, and Classification of Sustainable Solutions for Green Chemistry—A Review

Abstract

In this review, we present the applications of chemometric techniques for green and sustainable chemistry. The techniques, such as cluster analysis, principal component analysis, artificial neural networks, and multivariate ranking techniques, are applied for dealing with missing data, grouping or classification purposes, selection of green material, or processes. The areas of application are mainly finding sustainable solutions in terms of solvents, reagents, processes, or conditions of processes. Another important area is filling the data gaps in datasets to more fully characterize sustainable options. It is significant as many experiments are avoided, and the results are obtained with good approximation. Multivariate statistics are tools that support the application of quantitative structure–property relationships, a widely applied technique in green chemistry.

Optimization of Biomethane Production via Fermentation of Chicken Manure Using Marine Sediment: A Modeling Approach Using Response Surface Methodology

“…Multivariate statistical tools have recently become the tools of choice for optimization purposes due to their multiple advantages, including reducing the number of performed experiments, thus saving time, effort, and reagents, in addition to providing mathematical models for evaluating the statistical significance of factors, both independently and interactively [19]. This is especially important when factors interact significantly; in this case, univariate tools will not provide accurate maxima, and the more significant the interactions are, the less precise the univariate optimization results will be and, hence, the more important it is to use statistical models that change variables simultaneously [18].…”

“…Chemometrics originated as a branch of science concerned with using mathematics and statistics to interpret the results of chemical experiments, hence the name chemometrics [17]. Recently, Bystrzanowska [18] referred to it as "an interdisciplinary field that uses mathematical and statistical methods to design or select optimal measurement procedures and experiments and to provide maximum chemical information by analyzing chemical data". Response surface methodology is one of the most commonly used chemometric tools; it is now preferred for optimization studies, as they have many advantages, including cutting down the number of experiments, therefore saving time, effort, and chemicals, and providing mathematical models for evaluating the statistical significance of factors, both independently and interactively [19].…”

Insight into the Recent Application of Chemometrics in Quality Analysis and Characterization of Bee Honey during Processing and Storage

“…Chemometrics means the use of statistical and in recent times Artificial Intelligence (AI) methods to characterize and classify samples based on large quantities of analytical data. The most frequent applications are the identification of the class of a sample and the prediction of its properties not covered by the analysis [125]. The methods can be divided into unsupervised and supervised ones.…”

Development of NIR-Based ANN Models for On-Line Monitoring of Glycerol Concentration during Biodiesel Production in a Microreactor

“…Computer analysis (i.e., principal component analysis (PCA), partial least squares modeling (PLS), artificial neural networks (ANN) etc.) is usually required to identify similarities and differences between samples, since there is considerable spectral overlap [ 20 ]. Although there are papers related to biodiesel fuel quality monitoring by NIR spectroscopy using PLS models and also PLS regression models using NIR spectroscopy for on-line monitoring of the biodiesel production reaction [ 21 , 22 ], this work was based on ANN because our previous experience with NIR spectroscopy in different fields using linear, non-linear, PLS and ANN models [ 23 , 24 ] has shown better performance of ANN in comparison to other methods.…”