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Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications

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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 (31 July 2020) | Viewed by 34280

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Special Issue Editors

Prof. Dr. Jacek Namieśnik

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Guest Editor

Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, 80-233 Gdańsk Wrzeszcz, Gdańsk, Poland
Interests: analytical chemistry; analytics and monitoring; analysis of trace pollutants; quality control and quality assessment

Dr. Błażej Kudłak

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Guest Editor

Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Gdańsk, Poland
Interests: ecotoxicology and biotesting; endocrine disrupting compounds; rapid tests development; environmetrics; trace organic and inorganic pollutants

Special Issue Information

Dear Colleagues,

Despite the growing consciousness of society, environmental contamination still seems to be underestimated by policy makers, entrepreneurs, and society itself. Scientists continue to learn how to better quantitatively and qualitatively determine the concentrations of the possible wide range of pollutants in different complex mixtures to ultimately assess the exposure of different organs/tissues/organisms to compounds belonging to different groups and to predict their impact on ecosystems and human beings. For this reason, we would like to invite you to contribute to this Special Issue of Molecules titled “Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications” with your valuable unpublished research that can find a world-wide audience among readers of Molecules.

Prof. Dr. Jacek Namieśnik
Dr. Błażej Kudłak
Guest Editors

† We regret to inform that on 14 April 2019 prof. Jacek Namieśnik passed away suddenly due to heart problems. We will always remember him as an active tutor and supervisor, manager, and foremost, a scientist. He was author of over 800 papers in JCR-indexed journals, editor of over 20 scientific books, and supervisor of 69 PhD dissertations with an H index of 57 (according to Scopus). Despite this sad fact, we continue hard work on papers, books, and Special Issues, as we believe that would be his last recommendation for us and truehearted wish. We invite possible authors willing to prepare manuscripts for this Special Issue of Molecules to send them to the Editorial Board by the end of October 2019.

Dr. Błażej Kudłak
Guest Editor

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

bioanalytics
environmental analyses
chemometrics
diagnostics
holistic ecotoxicological approach

Published Papers (10 papers)

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Research

Jump to: Review

13 pages, 1176 KiB

Open AccessArticle

Multivariate Statistical Approach for Nephrines in Women with Obesity

by Ralitsa Robeva, Miroslava Nedyalkova, Georgi Kirilov, Atanaska Elenkova, Sabina Zacharieva, Błażej Kudłak, Natalia Jatkowska and Vasil Simeonov

Molecules 2021, 26(5), 1393; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26051393 - 05 Mar 2021

Cited by 3 | Viewed by 1560

Abstract

Catecholamines are physiological regulators of carbohydrate and lipid metabolism during stress, but their chronic influence on metabolic changes in obese patients is still not clarified. The present study aimed to establish the associations between the catecholamine metabolites and metabolic syndrome (MS) components in obese women as well as to reveal the possible hidden subgroups of patients through hierarchical cluster analysis and principal component analysis. The 24-h urine excretion of metanephrine and normetanephrine was investigated in 150 obese women (54 non diabetic without MS, 70 non-diabetic with MS and 26 with type 2 diabetes). The interrelations between carbohydrate disturbances, metabolic syndrome components and stress response hormones were studied. Exploratory data analysis was used to determine different patterns of similarities among the patients. Normetanephrine concentrations were significantly increased in postmenopausal patients and in women with morbid obesity, type 2 diabetes, and hypertension but not with prediabetes. Both metanephrine and normetanephrine levels were positively associated with glucose concentrations one hour after glucose load irrespectively of the insulin levels. The exploratory data analysis showed different risk subgroups among the investigated obese women. The development of predictive tools that include not only traditional metabolic risk factors, but also markers of stress response systems might help for specific risk estimation in obesity patients. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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17 pages, 2889 KiB

Open AccessArticle

Simultaneous LC-MS/MS-Based Quantification of Free 3-Nitro-l-tyrosine, 3-Chloro-l-tyrosine, and 3-Bromo-l-tyrosine in Plasma of Colorectal Cancer Patients during Early Postoperative Period

by Mariusz G. Fleszar, Paulina Fortuna, Marek Zawadzki, Bogna Kosyk and Małgorzata Krzystek-Korpacka

Molecules 2020, 25(21), 5158; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25215158 - 05 Nov 2020

Cited by 9 | Viewed by 2962

Abstract

Quantification with satisfactory specificity and sensitivity of free 3-Nitro-l-tyrosine (3-NT), 3-Chloro-l-tyrosine (3-CT), and 3-Bromo-l-tyrosine (3-BT) in biological samples as potential inflammation, oxidative stress, and cancer biomarkers is analytically challenging. We aimed at developing a liquid chromatography–tandem mass spectrometry (LC-MS/MS)-based method for their simultaneous analysis without an extract purification step by solid-phase extraction. Validation of the developed method yielded the following limits of detection (LOD) and quantification (LOQ) for 3-NT, 3-BT, and 3-CT: 0.030, 0.026, 0.030 ng/mL (LODs) and 0.100, 0.096, 0.098 ng/mL (LOQs). Coefficients of variation for all metabolites and tested concentrations were <10% and accuracy was within 95–105%. Method applicability was tested on colorectal cancer patients during the perioperative period. All metabolites were significantly higher in cancer patients than healthy controls. The 3-NT was significantly lower in advanced cancer and 3-BT showed a similar tendency. Dynamics of 3-BT in the early postoperative period were affected by type of surgery and presence of surgical site infections. In conclusion, a sensitive and specific LC-MS/MS method for simultaneous quantification of free 3-NT, 3-BT, and 3-CT in human plasma has been developed. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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13 pages, 2879 KiB

Open AccessArticle

Chemometric Assessment of Bulgarian Wastewater Treatment Plants’ Effluents

by Galina Yotova, Tony Venelinov and Stefan Tsakovski

Molecules 2020, 25(19), 4408; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25194408 - 25 Sep 2020

Cited by 4 | Viewed by 2033

Abstract

Surface water quality strongly depends on anthropogenic activity. Among the main anthropogenic sources of this activity are the wastewater treatment plant (WWTP) effluents. The discharged loads of nutrients and suspended solids could provoke serious problems for receiving water bodies and significantly alter the surface water quality. This study presents inventory analysis and chemometric assessment of WWTP effluents based on the mandatory monitoring data. The comparison between the Bulgarian WWTPs and previously reported data from other countries reveals that discharged loads from investigated WWTPs are lower. This is particularly valid for total suspended solids (TSS). The low TSS loads are the reason for the deviations of the typical calculated WWTP effluent ratios of Bulgarian WWTPs compared to the WWTPs worldwide. The performed multivariate analysis reveals the hidden factors that determine the content of WWTP effluents. The source apportioning based on multivariate curve resolution analysis provides detailed information for source contribution profiles of the investigated WWTP effluent loads and elucidate the difference between WWTPs included in this study. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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24 pages, 1907 KiB

Open AccessArticle

The Mineral Profile of Polish Beers by Fast Sequential Multielement HR CS FAAS Analysis and Its Correlation with Total Phenolic Content and Antioxidant Activity by Chemometric Methods

by Elżbieta Zambrzycka-Szelewa, Edyta Nalewajko-Sieliwoniuk, Mariusz Zaremba, Andrzej Bajguz and Beata Godlewska-Żyłkiewicz

Molecules 2020, 25(15), 3402; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25153402 - 27 Jul 2020

Cited by 10 | Viewed by 2440

Abstract

Beer is the most common alcoholic beverage worldwide, and is an excellent source of macro- and microelements, as well as phenolic compounds. In this study, a fast method for the determination of Na, K, Mg, Ca, Fe, Mn, and Cu in beer was developed using flame atomic absorption spectrometry. The precision of this method was between 0.8 and 8.0% (as the relative standard deviation (RSD)), and limits of detections were in the range of 0.45 (Mn)–94 µg/L (Na). Among the macroelements tested in the beer samples, K was found at the highest concentration, whereas Na was found at the lowest concentration level. Beer also turned out to be a good source of Mg and K. The total phenolic content (TPC) was determined by the Folin–Ciocalteu method, while the antioxidant activity was estimated by the ABTS method. The results show remarkable variations in the mineral content, TPC, and antioxidant activity across the beer types and brands. Moreover, the relations between the type, color, refraction index, antioxidant activity, extract, alcohol, mineral, and the total phenolic contents were investigated using the factor analysis of mixed data (FAMD) combined with hierarchical clustering on principal components (HCPC). Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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19 pages, 1667 KiB

Open AccessArticle

Screening Risk Assessment of Agricultural Areas under a High Level of Anthropopressure Based on Chemical Indexes and VIS-NIR Spectroscopy

by Agnieszka Klimkowicz-Pawlas and Guillaume Debaene

Molecules 2020, 25(14), 3151; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25143151 - 09 Jul 2020

Cited by 4 | Viewed by 2361

Abstract

Intensive anthropogenic activity may result in uncontrolled release of various pollutants that ultimately accumulate in soils and may adversely affect ecosystems and human health. Hazard screening, prioritisation and subsequent risk assessment are usually performed on a chemical-by-chemical basis and need expensive and time-consuming methods. Therefore, there is a need to look for fast and reliable methods of risk assessment and contamination prediction in soils. One promising technique in this regard is visible and near infrared (VIS-NIR) spectroscopy. The aim of the study was to evaluate potential environmental risk in soils subjected to high level of anthropopressure using VIS-NIR spectroscopy and to calculate several risk indexes for both individual polycyclic aromatic hydrocarbons (PAHs) and their mixture. Results showed that regarding 16PAH concentration, 78% of soil samples were contaminated. Risk assessment using the most conservative approach based on hazard quotients (HQ) for 10 individual PAHs allowed to conclude that 62% of the study area needs further action. Application of concentration addition or response addition models for 16PAHs mixture gave a more realistic assessment and indicates unacceptable risk in 23% and 55% of soils according to toxic units (TUm) and toxic pressure (TPm) approach. Toxic equivalency quotients (TEQ) were below the safe limit for human health protection in 88% of samples from study region. We present here the first attempt at predicting risk indexes using VIS-NIR spectroscopy. The best results were obtained with binary models. The accuracy of binary model can be ordered as follows: TPm (71.6%) < HI (85.1%) < TUm (87.9%) and TEQ (94.6%). Both chemical indexes and VIS-NIR can be successfully applied for first-tier risk assessment. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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13 pages, 3725 KiB

Open AccessArticle

Influence of Storage Time and Temperature on the Toxicity, Endocrine Potential, and Migration of Epoxy Resin Precursors in Extracts of Food Packaging Materials

by Błażej Kudłak, Natalia Jatkowska, Paweł Kubica, Galina Yotova and Stefan Tsakovski

Molecules 2019, 24(23), 4396; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules24234396 - 02 Dec 2019

Cited by 4 | Viewed by 2729

Abstract

The aim of the present study was to establish a standard methodology for the extraction of epoxy resin precursors from several types of food packages (cans, multi-layered composite material, and cups) with selected simulation media (distilled water, 5% ethanol, 3% dimethyl sulfoxide, 5% acetic acid, artificial saliva) at different extraction times and temperatures (factors). Biological analyses were conducted to determine the acute toxicity levels of the extracts (with Vibrio fischeri bacteria) and their endocrine potential (with Saccharomyces cerevisiae yeasts). In parallel, liquid chromatography-tandem mass spectrometry was performed to determine levels of bisphenol A diglycidyl ether (BADGE), bisphenol F diglycidyl ether (mixture of isomers, BFDGE), ring novolac glycidyl ether (3-ring NOGE), and their derivatives. The variation induced by the different experimental factors was statistically evaluated with analysis of variance simultaneous component analysis (ASCA). Our findings demonstrate the value of using a holistic approach to best partition the effects contributing to the end points of these assessments, and offer further guidance for adopting such a methodology, thus being a broadly useful reference for understanding the phenomena related to the impacts of food packaging materials on quality for long- and short-term storage, while offering a general method for analysis. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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15 pages, 1818 KiB

Open AccessArticle

Assessment of the Bulgarian Wastewater Treatment Plants’ Impact on the Receiving Water Bodies

by Galina Yotova, Svetlana Lazarova, Błażej Kudłak, Boika Zlateva, Veronika Mihaylova, Monika Wieczerzak, Tony Venelinov and Stefan Tsakovski

Molecules 2019, 24(12), 2274; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules24122274 - 18 Jun 2019

Cited by 19 | Viewed by 3573

Abstract

Deterioration of water quality is a major problem world widely according to many international non-governmental organizations (NGO). As one of the European Union (EU) countries, Bulgaria is also obliged by EU legislation to maintain best practices in assessing surface water quality and the efficiency of wastewater treatment processes. For these reasons studies were undertaken to utilize ecotoxicological (Microtox^®, Phytotoxkit F^TM, Daphtoxkit F^TM), instrumental (to determine pH, electrical conductivity (EC), chemical oxygen demand, total suspended solids (TSS), total nitrogen (N) and phosphorus (P), chlorides, sulphates, Cr, Co, Cu, Cd, Ba, V, Mn, Fe, Ni, Zn, Se, Pb), as well as advanced chemometric methods (partial least squares–discriminant analysis (PLS-DA)) in data evaluation to comprehensively assess wastewater treatment plants’ (WWTPs) effluents and surface waters quality around 21 major Bulgarian cities. The PLS-DA classification model for the physicochemical parameters gave excellent discrimination between WWTP effluents and surface waters with 93.65% correct predictions (with significant contribution of EC, TSS, P, N, Cl, Fe, Zn, and Se). The classification model based on ecotoxicological data identifies the plant test endpoints as having a greater impact on the classification model efficiency than bacterial, or crustaceans’ endpoints studied. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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15 pages, 1943 KiB

Open AccessArticle

Chemometric Assessment of Soil Pollution and Pollution Source Apportionment for an Industrially Impacted Region around a Non-Ferrous Metal Smelter in Bulgaria

by Dimitar S. Dimitrov, Miroslava A. Nedyalkova, Borjana V. Donkova and Vasil D. Simeonov

Molecules 2019, 24(5), 883; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules24050883 - 02 Mar 2019

Cited by 3 | Viewed by 2770

Abstract

The present study deals with the assessment of pollution caused by a large industrial facility using multivariate statistical methods. The primary goal is to classify specific pollution sources and to apportion their involvement in the formation of the total concentration of the chemical parameters being monitored. This aim is accomplished by intelligent data analysis based on cluster analysis, principal component analysis and principal component regression analysis. Five latent factors are found to explain over 80% of the total variance of the system being conditionally named “organic”, “non-ferrous smelter”, “acidic”, “secondary anthropogenic contribution” and “natural” factor. The apportionment models designate the contribution of the identified sources quantitatively and help in the interpretation of risk assessment and management actions. Since the study takes into account pollution uptake from soil to a cabbage plant, the data interpretation could help in introducing biomonitoring aspects of the assessment. The chemometric expertise helps in revealing hidden relationships between the objects and the variables involved to achieve a better understanding of specific pollution events in the soil of a severely industrially impacted region. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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14 pages, 364 KiB

Open AccessArticle

Binary Mixtures of Selected Bisphenols in the Environment: Their Toxicity in Relationship to Individual Constituents

by Katarzyna Owczarek, Błażej Kudłak, Vasil Simeonov, Zofia Mazerska and Jacek Namieśnik

Molecules 2018, 23(12), 3226; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules23123226 - 06 Dec 2018

Cited by 19 | Viewed by 2864

Abstract

Bisphenol A (BPA) is one of the most popular and commonly used plasticizer in the industry. Over the past decade, new chemicals that belong to the bisphenol group have increasingly been used in industrial applications as alternatives to BPA. Nevertheless, information on the combined effects of bisphenol (BP) analogues is insufficient. Therefore, our current study aimed to find the biological response modulations induced by the binary mixtures of BP compounds. We determined the toxicity levels in Microtox and XenoScreen YES/YAS assays for several BP analogs alone, and for their binary mixtures. The results obtained constituted the database for chemometric intelligent data analysis to evaluate the possible interactions occurring in the mixtures. Several chemometric/biophysical models have been used (concentration addition—CA, independent action—IA and polynomial regression calculations) to realize this aim. The best fitting was found for the IA model and even in this description strong evidence for synergistic behaviors (modes of action) of some bisphenol analogue mixtures was demonstrated. Bisphenols A, S, F and FL were proven to be of significant endocrine threat (with respect to XenoScreen YES/YAS assay); thus, their presence in mixtures (including presence in tissues of living organisms) should be most strictly monitored and reported. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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Review

Jump to: Research

15 pages, 2819 KiB

Open AccessReview

Contributions and Challenges of High Throughput qPCR for Determining Antimicrobial Resistance in the Environment: A Critical Review

by Hassan Waseem, Sana Jameel, Jafar Ali, Hamza Saleem Ur Rehman, Isfahan Tauseef, Uzma Farooq, Asif Jamal and Muhammad Ishtiaq Ali

Molecules 2019, 24(1), 163; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules24010163 - 03 Jan 2019

Cited by 72 | Viewed by 10477

Abstract

Expansion in whole genome sequencing and subsequent increase in antibiotic resistance targets have paved the way of high throughput qPCR (HT-qPCR) for analyzing hundreds of antimicrobial resistance genes (ARGs) in a single run. A meta-analysis of 51 selected studies is performed to evaluate ARGs abundance trends over the last 7 years. WaferGen^TM SmartChip is found to be the most widely used HT-qPCR platform among others for evaluating ARGs. Up till now around 1000 environmental samples (excluding biological replicates) from different parts of the world have been analyzed on HT-qPCR. Calculated detection frequency and normalized ARGs abundance (ARGs/16S rRNA gene) reported in gut microbiome studies have shown a trend of low ARGs as compared to other environmental matrices. Disparities in the HT-qPCR data analysis which are causing difficulties to researchers in precise interpretation of results have been highlighted and a possible way forward for resolving them is also suggested. The potential of other amplification technologies and point of care or field deployable devices for analyzing ARGs have also been discussed in the review. Our review has focused on updated information regarding the role, current status and future perspectives of HT-qPCR in the field of antimicrobial resistance. Full article

(This article belongs to the Special Issue Using Modern Bioanalytics and Chemometric Tools in Environmental and Diagnostic Applications)

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