<i>i</i>‐Chemometrics

Vandeginste, B.G.M.

doi:10.1002/cem.2722

Cited by 2 publications

(1 citation statement)

References 45 publications

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“…Chemometrics is the science of associating chemical information extracted from chemical systems with mathematical and statistical procedures providing comprehensive knowledge about that chemical system, facilitating decision-making [1] and linking chemical characterization and metabolite identification with different pharmacological activities of herbal drugs [2]. This approach delivers solutions for problems related to both predictive and complementary issues by being able to solve highly complicated data-matrices to justify different analytical complications.…”

Section: Introductionmentioning

confidence: 99%

Chemometric Approach for Profiling of Metabolites of Potential Antioxidant Activity in Apiaceae Species Based on LC-PDA-ESI-MS/MS and FT-NIR

et al. 2023

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Chemometrics is a tool for data mining and unlocking the door for solving big data queries. Apiaceae is a family species which is commonly cultivated worldwide. Although members of this species are widely used as antioxidant, antibacterial, antifungal, and anti-inflammatory agents, their metabolites profiling remains ambiguous. Based on WHO support, chemometrics has been used in evaluating the quality and authenticity of the herbal products. The objective of this study is to profile and characterize phenolic metabolites in nine species from Egyptian cultivars and three different species of German cultivars from the Apiaceae family using multivariate analysis after LC-PDA-ESI-MS/MS and near infrared spectroscopy data are generated. Principal component analysis was successfully applied to distinguish between the nine Egyptian cultivars and the three German cultivars, and hierarchical cluster analysis also confirmed this distinctive clustering. Partial least square regression (PLS-R) models showed a relationship between phytochemicals and antioxidant activities. The metabolites responsible for the clustering pattern and variables important for projection (VIP) were identified, being twelve amongst nine Egyptian cultivar samples and thirteen amongst the Egyptian cultivar and the German cultivar comparison. The identified VIPs were also correlated with the antioxidant activity using PLS-R. In conclusion, the study showed novelty in the application of hyphenated analytical techniques and chemometrics that assist in quality control of herbal medicine.

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Section: Introductionmentioning

confidence: 99%

Chemometric Approach for Profiling of Metabolites of Potential Antioxidant Activity in Apiaceae Species Based on LC-PDA-ESI-MS/MS and FT-NIR

et al. 2023

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The chemometrics revolution re‐examined

Brown

2016

Journal of Chemometrics

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A historical perspective of the development of chemometrics as a field is given. Special attention is given to early workers in the analysis and modeling of chemical data in an effort to show how the field evolved from a broad, mostly statistical discipline to a more narrowly focused field focused on multivariate predictive analysis. A discussion of the relationships of chemometrics with statistics, chemical modeling, and analytical chemistry is provided to show how early conflicts have shaped and continue to shape the field. The author considers the state of the field now and makes suggestions for the way in which chemometrics should change to remain vital in the rapidly changing area of data analysis.

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i‐Chemometrics

Cited by 2 publications

References 45 publications

Chemometric Approach for Profiling of Metabolites of Potential Antioxidant Activity in Apiaceae Species Based on LC-PDA-ESI-MS/MS and FT-NIR

Chemometric Approach for Profiling of Metabolites of Potential Antioxidant Activity in Apiaceae Species Based on LC-PDA-ESI-MS/MS and FT-NIR

The chemometrics revolution re‐examined

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