Chemometrics for Analytical Chemistry: Second Edition

A special issue of Chemosensors (ISSN 2227-9040). This special issue belongs to the section "Analytical Methods, Instrumentation and Miniaturization".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 2766

Special Issue Editors


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State Key Laboratory of Chemo/Biosensing & Chemometrics, College of Chemistry and Chemical Engineering Hunan University, Changsha 410082, China
Interests: chemical sensors; flow injection analysis; HPLC-DAD; excitation–emission matrix fluorescence; LC-MS; environmental monitoring; drug analysis; food safety analysis; chemometrics; novel applications of multiway data analysis and multiway calibration methodologies for analytical, environmental, biological, drug, medical, food and life sciences; quantitative analysis of proteins, metabonomics; multiway data analysis in automation and control systems
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State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China
Interests: multi-way data analysis; multi-way calibration; chemical pattern recognition; machine learning; deep learning; food quality and safety analysis; drug analysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

With the rapid technological progress of instrumental techniques for analytical purposes, multivariate methods applied to chemical data have become mandatory in several applications. Chemometrics is a prominent field that manipulates data from chemical processes utilizing mathematics and statistic fundamentals. The advancement of electronics and computer science have allowed for a constant growth of chemometrics, expanding the applications of this discipline in practically all sub-areas of chemistry. Chemometrics is a highly interdisciplinary field whose relevance, among the chemical disciplines, is highest in analytical chemistry. The early applications of chemometrics were primarily in quantitative analytical chemistry such as NIR calibration, HPLC resolution and UV/Vis deconvolution. In the twenty-first century, a revolution occurred—the rapid growth of computing power, allowing powerful algorithms to become routine tools for the laboratory chemist. Simultaneously, there was the growth of rapid automated instruments leading to the generation of large datasets, using approaches such as hyphenated and multidimensional chromatography or NMR. In modern society, chemometrics is not only used to solve qualitative and quantitative problems, but also focuses more on pattern recognition. Applications included biomedical data, especially metabolomics and food chemistry, as well as more recently developing areas including forensics and cultural heritage studies among others. Chemometrics has developed both as a significant tool for applied analytical chemistry and a theoretical method to assist in the improvement and development of instrumental methods. In this Special Issue, ‘Chemometrics for Analytical Chemistry: Second Edition’, we aim to feature articles on chemometrics, including sampling, experimental design, data preprocessing and data fusion strategies, projection methods for data exploration and factor analysis, multiway calibration, and higher-dimensional pattern recognition. Many of these aspects are closely related with analytical chemistry and its goals.

Prof. Dr. Hailong Wu
Dr. Tong Wang
Guest Editors

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Keywords

  • chemometrics
  • chemosensors
  • analytical chemistry
  • sampling, experimental design, data preprocessing and data fusion strategies for chemical sensing
  • projection methods for data exploration and factor analysis in analytical chemistry
  • multiway calibration in analytical chemistry
  • higher-dimensional pattern recognition in chemosensors

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Published Papers (2 papers)

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Research

15 pages, 1471 KiB  
Article
A Straightforward Electrochemical Approach for the Simultaneous Determination of Thymol and Carvacrol in Essential Oils
by Sabrina Antonella Maccio, Ruben Darío Alaniz, Gastón Darío Pierini, María Alicia Zon, Fernando Javier Arévalo, Héctor Fernández, Héctor Casimiro Goicoechea, Sebastian Noel Robledo and Mirta Raquel Alcaraz
Chemosensors 2024, 12(9), 197; https://doi.org/10.3390/chemosensors12090197 - 23 Sep 2024
Viewed by 748
Abstract
A novel, simple, rapid, and non-expensive analytical method based on square wave voltammogram at Pt-microelectrode coupled with partial least square multivariate calibration was used for the simultaneous quantitation of thymol (THY) and carvacrol (CAR) in thyme and oregano essential oils. Results demonstrated that [...] Read more.
A novel, simple, rapid, and non-expensive analytical method based on square wave voltammogram at Pt-microelectrode coupled with partial least square multivariate calibration was used for the simultaneous quantitation of thymol (THY) and carvacrol (CAR) in thyme and oregano essential oils. Results demonstrated that the multivariate calibration method successfully exploited the first-order advantage, rendering highly satisfactory quantitative figures (average recoveries not statistically different than 100%). Moreover, the results agree well with those obtained from the official analytical method. Last, the method’s environmental sustainability was asserted using the AGREE metric, highlighting its eco-friendly nature. More importantly, the proposed analytical procedure does not require previous sample preparation or electrode surface modification. The results underscore the suitability of the method for determining THY and CAR in essential oils at low concentrations (LOD ~ 7.6 µM) with REP% below 5.6%, meeting the requirements of the green analytical chemistry. Full article
(This article belongs to the Special Issue Chemometrics for Analytical Chemistry: Second Edition)
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13 pages, 2214 KiB  
Article
A New X-ray Diffraction Spectrum-Based Untargeted Strategy for Accurately Identifying Ancient Painted Pottery from Various Dynasties and Locations in China
by Jing-Jing Song, Yang-Yang Wang, Wen-Cheng Tong, Feng-Lian Ma, Jia-Nan Wang and Yong-Jie Yu
Chemosensors 2024, 12(4), 64; https://doi.org/10.3390/chemosensors12040064 - 15 Apr 2024
Viewed by 1421
Abstract
X-ray diffraction (XRD) is extensively used in archaeometric investigation. Herein, we provide a novel XRD spectrum-based untargeted strategy for the classification of ancient painted pottery for various dynasties. It was accomplished using the original spectrum without a phase identification. To eliminate the influence [...] Read more.
X-ray diffraction (XRD) is extensively used in archaeometric investigation. Herein, we provide a novel XRD spectrum-based untargeted strategy for the classification of ancient painted pottery for various dynasties. It was accomplished using the original spectrum without a phase identification. To eliminate the influence of baseline drift, a new baseline drift correction algorithm was specifically designed for XRD spectra. The algorithm was implemented using local minimum values in the analyzed signal in an iterative optimization manner. The results indicated that with the aid of the algorithm, the baseline drift problem can be successfully resolved, and the classification of ancient painted pottery can be greatly improved. Finally, the developed strategy was successfully used to discriminate ancient painted pottery from the Han and Tang dynasties in the cities of Guyuan and Zhongwei, China. The developed untargeted strategy had the remarkable advantage of almost automatic data analysis. The toolbox of our strategy can be obtained from the authors. Full article
(This article belongs to the Special Issue Chemometrics for Analytical Chemistry: Second Edition)
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