The chemometrics revolution re‐examined

Brown, Steven D.

doi:10.1002/cem.2856

Cited by 12 publications

(8 citation statements)

References 66 publications

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“…The term “chemometrics” was coined several decades ago by Bruce Kowalski to describe a new way of analyzing chemical data, in which elements of both statistical and chemical thinking are combined [ 7 ]. Many definitions of chemometrics are available.…”

Section: Chemometricsmentioning

confidence: 99%

The Combination of Vibrational Spectroscopy and Chemometrics for Analysis of Milk Products Adulteration

Windarsih

Rohman

Irnawati

et al. 2021

International Journal of Food Science

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Milk products obtained from cow, goat, buffalo, sheep, and camel as well as fermented forms such as cheese, yogurt, kefir, and butter are in a category of the most nutritious foods due to their high contents of high protein contributing to total daily energy intake. For certain reasons, high price milk products may be adulterated with low-quality ones or with foreign substances such as melamine and formalin which are added into them; therefore, a comprehensive review on analytical methods capable of detecting milk adulteration is needed. The objective of this narrative review is to highlight the use of vibrational spectroscopies (near infrared, mid infrared, and Raman) combined with multivariate analysis for authentication of milk products. Articles, conference reports, and abstracts from several databases including Scopus, PubMed, Web of Science, and Google Scholar were used in this review. By selecting the correct conditions (spectral treatment, normal versus derivative spectra at wavenumbers region, and chemometrics techniques), vibrational spectroscopy is a rapid and powerful analytical technique for detection of milk adulteration. This review can give comprehensive information for selecting vibrational spectroscopic methods combined with chemometrics techniques for screening the adulteration practice of milk products.

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Section: Chemometricsmentioning

confidence: 99%

The Combination of Vibrational Spectroscopy and Chemometrics for Analysis of Milk Products Adulteration

Windarsih

Rohman

Irnawati

et al. 2021

International Journal of Food Science

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“…Through the chemometrics process, researchers execute numerical calculations and statistical analysis methods over experimentally acquired data with vast chemical information embedded (Brown, 2017), which reveal certain Accepted Article critical information, such as the source of the samples, quality characteristics, and chemical structures in the examined coffee beans (Echeverria, & Nuti, 2017) (Masi, Dinnella, Barnaba, Navarini, & Monteleone, 2013) (Davis, Chadburn, Moat, O'Sullivan, Hargreaves, & Lughadha, 2019). Generally, simple observations or measurements are firstly employed to manage chemistry issues.…”

Section: Strategy For Coffee Bean Classification and Research Goalmentioning

confidence: 99%

Classification of coffee bean categories based upon analysis of fatty acid ingredients

Hung

Lee

Lin

2021

J. Food Process. Preserv.

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The research studies constituents of fatty acids (FA) in coffee beans to identify their categories. Since fatty acids are the fundamental constituents of coffee aroma and flavor, challenges occur to classify the beans' original species in the roasted state. The examined samples in this study cover 74 coffee beans from different origins and are separated into Arabica and Robusta species based on their fatty acid composition. This research develops a discriminant strategy to identify categories of examined coffee beans. This study analyzes an experimental dataset using multiple data structure strategies during the identification process, which are different from traditional approaches that aim to improve coffee bean species classification and recognition rate. Furthermore, the developed coffee bean identification strategies implement various normalization and error analyses during the data reasoning process. This research concludes that fatty acids C18:1, C18:2, and C18:3 own essential characteristics for the coffee beans. Practical applicationsThis research develops an innovative strategy to identify coffee beans in well-known categories and implements various normalization and error analyses during the data processing process. The developed model solves the information loss problem due to data normalization and improves the accuracy of coffee been classification.Consequently, the study concludes that fatty acids C18:1, C18:2, and C18:3 characterize essential features for coffee beans, and the research results balance fundamental chemistry and engineering principles and serve the general food processing and preservation technology industries.

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“…Chemometrics is a discipline that collects mathematical, statistical, information theory, and computer science tools to deal with complex chemical data [19][20][21][22]. PR techniques were introduced in the chemistry, at the beginning of the 1970s, to analyze various types of spectroscopic data.…”

Section: Introductionmentioning

confidence: 99%

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

Santos¹,

Oliveira²,

Figueiredo³

et al. 2020

Cheminformatics and Its Applications

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In this chapter, firstly, we briefly review aspects of the approximation of quantum chemistry, molecular electrostatic potential (MEP), and chemometrics techniques, which are accredited as important tools in the development of chemical science and are frequently used in the study and design of bioactive compounds. Ultimately, we use MEP and pattern recognition (PR) techniques as tools to design nitrofuran compounds with biological activity against Trypanosoma cruzi (T. cruzi). PR models (PCA, HCA, KNN, SDA, and SIMCA) were constructed and demonstrated that 23 nitrofurans can be classified into two classes or groups: more active and less active according to their degrees of activity against T. cruzi. Properties such as charge on the N atom of the nitro group (QN1); the difference between the highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy (GAP energy); molecular representation of structure based on electron diffraction code of signal 5, unweighted (Mor05u); and Moriguchi water-octanol partition coefficient (MlogP) are responsible for the classification into more active and less active studied nitrofurans. It is interesting to notice that these properties represent three distinct classes of interactions between the nitrofurans and the biological receptor: electronic (QN1 and GAP energy), steric (Mor05u), and hydrophobic (MlogP). The results of the application of PR models on the validation set evidenced two nitrofuran compounds (compounds 25 and 30) as more promising for synthesis and biological assays, which in the future can be used to validate our PR models.

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The chemometrics revolution re‐examined

Cited by 12 publications

References 66 publications

The Combination of Vibrational Spectroscopy and Chemometrics for Analysis of Milk Products Adulteration

The Combination of Vibrational Spectroscopy and Chemometrics for Analysis of Milk Products Adulteration

Classification of coffee bean categories based upon analysis of fatty acid ingredients

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

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