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Women’s Special Issue Series: Analytical Chemistry

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

Deadline for manuscript submissions: closed (8 March 2023) | Viewed by 12264

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Special Issue Editors

Prof. Dr. Kamilla Malek

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Guest Editor

Faculty of Chemistry, Jagiellonian University, 2 Gronostajowa Str., 30-387 Krakow, Poland
Interests: analytical chemistry; biospectroscopy; biomedical imaging; FTIR analysis; surface-enhanced Raman spectroscopy
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Renata Wietecha-Posłuszny

E-Mail Website
Guest Editor

Faculty of Chemistry, Jagiellonian University, 2 Gronostajowa Str., 30-387 Krakow, Poland
Interests: analytical methods; sample preparation; methods for toxicological and forensic analysis; assessment tools; green analytical chemistry; WAC conception and RGB model; sustainable development

Special Issue Information

Dear Colleagues,

We are delighted to present this special collection of articles highlighting the achievements of women scientists in analytical chemistry from all around the world. This Special Issue is devoted to presenting research performed by early and advanced career female scientists.

We cordially invite you to submit your work performed across all areas of analytical science and present your latest discoveries in classical and advanced analytical fields such as chromatography, mass spectrometry, atomic and molecular spectroscopies, green analytical chemistry and chemometrics, as well as sensor-oriented approaches including nanosensors, microchips, miniaturization and flow analysis. This issue is aimed to spot contributions of female researchers in the development of detection and quantification methods to overcome obstacles in biomedical, agricultural and environmental sciences, food analysis, forensic chemistry, archaeometry and cultural heritage. These are only some of the topics of interest, and you are welcome to add new ones and contribute to a high-impact Special Issue.

Communications, original research papers and review articles are welcome. Biographies or articles celebrating outstanding researchers who are women are also welcome.

Articles where the lead authors are women, or that are completely authored by women, are encouraged. We welcome submissions from all authors, irrespective of gender.

Prof. Dr. Kamilla Malek
Prof. Dr. Renata Wietecha-Posłuszny
Guest Editors

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

analytical chemistry
sample preparation
detection
quantification
separation
sensors and miniaturization
green and sustainable development
WAC conception

Published Papers (6 papers)

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Research

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10 pages, 544 KiB

Open AccessArticle

Prediction of the n-Octanol/Water Partition Coefficients of Basic Compounds Using Multi-Parameter QSRR Models Based on IS-RPLC Retention Behavior in a Wide pH Range

by Jun-Qin Qiao, Xiao-Lan Liu, Chao Liang, Ju Wang, Hong-Zhen Lian and Li Mao

Molecules 2023, 28(5), 2270; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28052270 - 28 Feb 2023

Cited by 1 | Viewed by 1488

Abstract

The n-octanol–water partition coefficient (logP) is an important physicochemical parameter which describes the behavior of organic compounds. In this work, the apparent n-octanol/water partition coefficients (logD) of basic compounds were determined using ion-suppression reversed-phase liquid chromatography (IS-RPLC) on a silica-based C18 column. The quantitative structure–retention relationship (QSRR) models between logD and logk_w (logarithm of retention factor corresponding to 100% aqueous fraction of mobile phase) were established at pH 7.0–10.0. It was found that logD had a poor linear correlation with logk_w at pH 7.0 and pH 8.0 when strongly ionized compounds were included in the model compounds. However, the linearity of the QSRR model was significantly improved, especially at pH 7.0, when molecular structure parameters such as electrostatic charge n_e and hydrogen bonding parameters A and B were introduced. External validation experiments further confirmed that the multi-parameter models could accurately predict the logD value of basic compounds not only under strong alkaline conditions, but also under weak alkaline and even neutral conditions. The logD values of basic sample compounds were predicted based on the multi-parameter QSRR models. Compared with previous work, the findings of this study extended the pH range for the determination of the logD values of basic compounds, providing an optional mild pH for IS-RPLC experiments. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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13 pages, 4795 KiB

Open AccessArticle

Classification of the Residues after High and Low Order Explosions Using Machine Learning Techniques on Fourier Transform Infrared (FTIR) Spectra

by Agnieszka M. Banas, Krzysztof Banas and Mark B. H. Breese

Molecules 2023, 28(5), 2233; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28052233 - 27 Feb 2023

Cited by 2 | Viewed by 1441

Abstract

Forensic science is a field that requires precise and reliable methods for the detection and analysis of evidence. One such method is Fourier Transform Infrared (FTIR) spectroscopy, which provides high sensitivity and selectivity in the detection of samples. In this study, the use of FTIR spectroscopy and statistical multivariate analysis to identify high explosive (HE) materials (C-4, TNT, and PETN) in the residues after high- and low-order explosions is demonstrated. Additionally, a detailed description of the data pre-treatment process and the use of various machine learning classification techniques to achieve successful identification is also provided. The best results were obtained with the hybrid LDA-PCA technique, which was implemented using the R environment, a code-driven open-source platform that promotes reproducibility and transparency. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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15 pages, 3426 KiB

Open AccessArticle

Multivariate Imaging for Fast Evaluation of In Situ Dark Field Microscopy Hyperspectral Data

by Sabrina Diehn, Helmut Schlaad and Janina Kneipp

Molecules 2022, 27(16), 5146; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27165146 - 12 Aug 2022

Cited by 3 | Viewed by 1644

Abstract

Dark field scattering microscopy can create large hyperspectral data sets that contain a wealth of information on the properties and the molecular environment of noble metal nanoparticles. For a quick screening of samples of microscopic dimensions that contain many different types of plasmonic nanostructures, we propose a multivariate analysis of data sets of thousands to several hundreds of thousands of scattering spectra. By using non-negative matrix factorization for decomposing the spectra, components are identified that represent individual plasmon resonances and relative contributions of these resonances to particular microscopic focal volumes in the mapping data sets. Using data from silver and gold nanoparticles in the presence of different molecules, including gold nanoparticle-protein agglomerates or silver nanoparticles forming aggregates in the presence of acrylamide, plasmonic properties are observed that differ from those of the original nanoparticles. For the case of acrylamide, we show that the plasmon resonances of the silver nanoparticles are ideally suited to support surface enhanced Raman scattering (SERS) and the two-photon excited process of surface enhanced hyper Raman scattering (SEHRS). Both vibrational tools give complementary information on the in situ formed polyacrylamide and the molecular composition at the nanoparticle surface. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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13 pages, 1503 KiB

Open AccessArticle

Rapid Quantitation of Adulterants in Premium Marine Oils by Raman and IR Spectroscopy: A Data Fusion Approach

by Fatema Ahmmed, Daniel P. Killeen, Keith C. Gordon and Sara J. Fraser-Miller

Molecules 2022, 27(14), 4534; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27144534 - 15 Jul 2022

Cited by 8 | Viewed by 1905

Abstract

This study uses Raman and IR spectroscopic methods for the detection of adulterants in marine oils. These techniques are used individually and as low-level fused spectroscopic data sets. We used cod liver oil (CLO) and salmon oil (SO) as the valuable marine oils mixed with common adulterants, such as palm oil (PO), omega-3 concentrates in ethyl ester form (O3C), and generic fish oil (FO). We showed that support vector machines (SVM) can classify the adulterant present in both CLO and SO samples. Furthermore, partial least squares regression (PLSR) may be used to quantify the adulterants present. For example, PO and O3C adulterated samples could be detected with a RMSEP value less than 4%. However, the FO adulterant was more difficult to quantify because of its compositional similarity to CLO and SO. In general, data fusion improved the RMSEP for PO and O3C detection. This shows that Raman and IR spectroscopy can be used in concert to provide a useful analytical test for common adulterants in CLO and SO. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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Review

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24 pages, 913 KiB

Open AccessReview

Raman Spectroscopy for Early Detection of Cervical Cancer, a Global Women’s Health Issue—A Review

by Rubina Shaikh, Amuthachelvi Daniel and Fiona M. Lyng

Molecules 2023, 28(6), 2502; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28062502 - 09 Mar 2023

Cited by 7 | Viewed by 2724

Abstract

This review focuses on recent advances and future perspectives in the use of Raman spectroscopy for cervical cancer, a global women’s health issue. Cervical cancer is the fourth most common women’s cancer in the world, and unfortunately mainly affects younger women. However, when detected at the early precancer stage, it is highly treatable. High-quality cervical screening programmes and the introduction of the human papillomavirus (HPV) vaccine are reducing the incidence of cervical cancer in many countries, but screening is still essential for all women. Current gold standard methods include HPV testing and cytology for screening, followed by colposcopy and histopathology for diagnosis. However, these methods are limited in terms of sensitivity/specificity, cost, and time. New methods are required to aid clinicians in the early detection of cervical precancer. Over the past 20 years, the potential of Raman spectroscopy together with multivariate statistical analysis has been shown for the detection of cervical cancer. This review discusses the research to date on Raman spectroscopic approaches for cervical cancer using exfoliated cells, biofluid samples, and tissue ex vivo and in vivo. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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18 pages, 1572 KiB

Open AccessReview

Nanosorbents as Materials for Extraction Processes of Environmental Contaminants and Others

by María José Santoyo Treviño, Sergio Zarazúa and Justyna Płotka-Wasylka

Molecules 2022, 27(3), 1067; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27031067 - 05 Feb 2022

Cited by 10 | Viewed by 2086

Abstract

The aim of this work focuses on the application of nanomaterials (NMs) in different sorptive extraction techniques for the analysis of organic contaminants from environmental samples of distinct matrix compositions. Without any doubt, the integration of specific NMs such as carbonaceous nanomaterials, magnetic nanoparticles (MNPs), metal–organic frameworks (MOFs), silica nanoparticles, and ion-imprinted NPs with solid-phase extraction techniques counting d-SPE, solid-phase microextraction (SPME), and stir bar sorptive extraction (SBSE) impact on the improvements in analytical performance. The application of NMs as sorbents in the extraction of organic pollutants in environmental samples allows for providing better sensitivity, repeatability, reproducibility, and reusability. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Analytical Chemistry)

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