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Machine Learning in Green Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Green Chemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 1258

Special Issue Editors

School of Engineering, RMIT University, Melbourne, VIC 3001, Australia
Interests: machine learning; advanced materials; renewable energy; advanced therapeutics; sustainability
Special Issues, Collections and Topics in MDPI journals

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Guest Editor Assistant
School of Science, RMIT University, Melbourne, VIC 3001, Australia
Interests: photocatalysis; water splitting; machine learning

Special Issue Information

Dear Colleagues,

Machine learning has emerged as a powerful tool in green chemistry. It is a data-driven approach harnessing data analysis and computational models to revolutionize the design, optimization, and assessment of sustainable chemical processes. Through predictive modeling, pattern recognition, and informed decision making, machine learning techniques contribute to the development of environmentally friendly and economically viable chemical solutions. In chemical synthesis, machine learning models not only facilitate the prediction of reaction outcomes, but also optimize reaction conditions, minimize waste, and reduce energy consumption. In toxicity prediction and assessment, by analyzing chemical structures and their associated toxicity profiles, machine learning helps in identifying safer compounds and ensuring the development of environmentally friendly products. In addition, machine learning contributes to solvent selection, recommending greener alternatives that have lower environmental impact and reduced health hazards. Therefore, the integration of machine learning and green chemistry holds promise for a more sustainable future. By accelerating the development of ecologically sound processes, optimizing resource utilization, and minimizing detrimental effects on the environment, machine learning is driving the paradigm shift towards greener and more sustainable chemical practices.

Dr. Tu Le
Guest Editor

Dr. Haoxin Mai
Guest Editor Assistant

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • environment
  • green solvents
  • sustainability
  • renewable energy
  • catalysis
  • carbon reduction
  • machine learning
  • green synthesis

Published Papers (1 paper)

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Research

14 pages, 3304 KiB  
Article
Performance of Classification Models of Toxins Based on Raman Spectroscopy Using Machine Learning Algorithms
by Pengjie Zhang, Bing Liu, Xihui Mu, Jiwei Xu, Bin Du, Jiang Wang, Zhiwei Liu and Zhaoyang Tong
Molecules 2024, 29(1), 197; https://doi.org/10.3390/molecules29010197 - 29 Dec 2023
Cited by 1 | Viewed by 1009
Abstract
Rapid and accurate detection of protein toxins is crucial for public health. The Raman spectra of several protein toxins, such as abrin, ricin, staphylococcal enterotoxin B (SEB), and bungarotoxin (BGT), have been studied. Multivariate scattering correction (MSC), Savitzky–Golay smoothing (SG), and wavelet transform [...] Read more.
Rapid and accurate detection of protein toxins is crucial for public health. The Raman spectra of several protein toxins, such as abrin, ricin, staphylococcal enterotoxin B (SEB), and bungarotoxin (BGT), have been studied. Multivariate scattering correction (MSC), Savitzky–Golay smoothing (SG), and wavelet transform methods (WT) were applied to preprocess Raman spectra. A principal component analysis (PCA) was used to extract spectral features, and the PCA score plots clustered four toxins with two other proteins. The k-means clustering results show that the spectra processed with MSC and MSC-SG methods have the best classification performance. Then, the two data types were classified using partial least squares discriminant analysis (PLS-DA) with an accuracy of 100%. The prediction results of the PCA and PLS-DA and the partial least squares regression model (PLSR) perform well for the fingerprint region spectra. The PLSR model demonstrates excellent classification and regression ability (accuracy = 100%, Rcv = 0.776). Four toxins were correctly classified with interference from two proteins. Classification models based on spectral feature extraction were established. This strategy shows excellent potential in toxin detection and public health protection. These models provide alternative paths for the development of rapid detection devices. Full article
(This article belongs to the Special Issue Machine Learning in Green Chemistry)
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