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Validation and Measurement in Analytical Chemistry: Practical Aspects

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A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: 20 April 2025 | Viewed by 8954

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Special Issue Editor

Dr. Andriana Surleva

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Department of Analytical Chemistry, Faculty of Chemical Technologies, University of Chemical Technology and Metallurgy, 1756 Sofia, Bulgaria
Interests: analytical methods development; methods validations; quality control of analytical measurment; applied aspects of validation and quality control; chemical methodology; development of chemical sensors; environmental analytical chemistry; analytical chemistry in materials science; applied analytical chemistry

Special Issue Information

Dear Colleagues,

This Special Issue is aimed at covering the recent progress and practical aspects of validation and verification of analytical methods and quality control of measurements in analytical chemistry. It is envisaged to gether original high-quality papers and comprehensive reviews presenting:

Practical details and results of validation of modified, novel or newly developed methods and sensors;
Approaches and results from validation, verification and quality control of different stages of the entire analytical process: sampling, sample preparation, measurement of analytical signal, data treatment, analytical results and interpretation;
Approaches for development of specific quality control procedures, withlab control samples or within lab reference materials for specific analytes, matrices or objects of analysis, as well as specific analytical methods;
Comparative studies of different approaches for validation and verification of analytical methods, their advantages and limitations, specific applications, results and interpretation;
Statistical approaches for treatement of data from analytical measurements and their application;
Application of validated analytical methods in chemical technology and material science.

Applied aspects of validation and quality control procedures together with their advantages, limitations and interpretation of the results are especially encouraged. Reports on specific samples, analytes or analytical methods in different fields of science and technology are of interest. Examples of application of validated analytical methods will be also considered, especially if they present how a given issue or specific limitations are addressed. Comprehensive reviews presenting the current achivements and trends in validation of analytical methods and quality control of measurements in analytical chemistry are also invited.

Dr. Andriana Surleva
Guest Editor

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Keywords

analytical chemistry
analytical methods
chemical sensors
methods development
methods improvement
methods validation
quality control of analytical measurements
quality control samples
reference materials
chemical sensors
statistical treatment
comparative study

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Published Papers (6 papers)

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Research

15 pages, 2775 KiB

Open AccessArticle

Assessment of the Water Quality of WWTPs’ Effluents through the Use of Wastewater Quality Index

by Ivan Benkov, Stefan Tsakovski and Tony Venelinov

Appl. Sci. 2024, 14(18), 8467; https://doi.org/10.3390/app14188467 - 20 Sep 2024

Viewed by 1139

Abstract

Evaluating the efficiency of wastewater treatment plants (WWTPs) and their impact on receiving surface water bodies is a complex and highly significant task due to its regulatory implications for both environmental and public health. The monitoring of many water quality parameters related to the compliance of treated wastewater with environmental standards has led to the development of a unitless metric, the Wastewater Quality Index (WWQI), which serves as a practical tool for regulatory authorities. The aim of this research is to propose an appropriate WWQI methodology, incorporating a set of water quality indicators and a weighting approach, to evaluate wastewater effluents under operational monitoring. In this study, WWQI was successfully applied to access the operation of 21 WWTPs’ effluents within a single monitoring campaign, outside the mandatory monitoring schemes. The WWQI was computed for physical-chemical parameters including chemical oxygen demand (COD), total nitrogen (TN), total phosphorus (TP), total suspended solids (TSS), electrical conductivity (EC) and pH, priority substances (Cd, Ni and Pb) and a specific contaminant (Cr) using the weighted approach in the WWQI calculation, based on equal weighting, expert judgement and PCA weighing using factor loadings. The three approaches give similar results for the calculated WWQI. The expert judgment approach is more suitable for evaluating WWTP performance during a single monitoring campaign due to its simplicity compared to the PCA-based approach and its ability to prioritize specific water quality parameters over an equal weightage method. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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12 pages, 1552 KiB

Open AccessArticle

Ensuring the Quality of the Analytical Process in a Research Laboratory

by Andriana Surleva, Lyudmila Angelova, Darya Ilieva, Vladislava Ivanova, Olya Surleva and Katrin Chavdarova

Appl. Sci. 2024, 14(8), 3281; https://doi.org/10.3390/app14083281 - 13 Apr 2024

Viewed by 938

Abstract

This paper discusses approaches for verification of methods of measurements of chemical and physical characteristics of specific samples. The limitations of well-known approaches are discussed. Some examples of alternatives are given to demonstrate specific issues encountered in the research laboratory analyzing new materials or characterizing new properties of materials. Application of sequential procedure using lower quantities of samples and reagents is presented. A standard addition to solid samples is discussed. The approach of control charts for estimation of method uncertainty for determination of plant available phosphorus is presented. The method comparison is applied as an approach to verification of alkaline reactivity by inductively coupled plasma–optical emission spectroscopy (ICP-OES) measurement, as well as density of newly synthesized chalcogenide glass materials. The presented examples demonstrated that alternative approaches are needed in order to verify the methods applied due to the great variety of activities and corresponding tasks in a research laboratory. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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17 pages, 2800 KiB

Open AccessArticle

Biomonitoring of Potentially Toxic Elements in an Abandoned Mining Region Using Taraxacum officinale: A Case Study on the “Tsar Asen” Mine in Bulgaria

by Veronika Mihaylova, Galina Yotova, Kristina Marinova, Aleksey Benderev, Valentina Lyubomirova and Stefan Tsakovski

Appl. Sci. 2023, 13(21), 11860; https://doi.org/10.3390/app132111860 - 30 Oct 2023

Viewed by 1292

Abstract

Mining is a significant industrial and economic activity, but it can also result in ore waste that contains several potentially toxic elements (PTEs). Furthermore, the wide range of observed transfer and accumulation factors suggests that not only the soil element concentrations but also the soil characteristics are important for uptake, which is recognized as a serious problem with potential impacts on human health and ecosystems. The aim of this study was to perform a pollution risk assessment of a region near an abandoned mine using suitable biomonitoring followed by multivariate statistical treatment of the obtained results. The content of PTEs in the soil and plant samples was determined to exceed the background concentrations typical for Bulgaria. The observed concentrations of copper in this study’s soil samples exceeded 2 to 16 times the maximum permissible values. The Taraxacum officinale concentrations for PTEs, particularly for Cd (5.13 mg/kg), were higher than the background levels. The obtained results for PTEs show significant TFs for Cd and Sn, while the AFs outline a significant accumulation of Cd and Sb. The applied multivariate statistical approaches revealed differences between the sampling locations and relationships between the elemental transfer/accumulation factors and soil cation exchange capacity. The outcomes from the statistical analysis confirm that the usage of both element factors and soil properties in biomonitoring studies are essential for reliable risk assessment. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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16 pages, 1956 KiB

Open AccessArticle

Correlation Dependence between Hydrophobicity of Modified Bitumen and Water Saturation of Asphalt Concrete

by Antonina Dyuryagina, Yuliya Byzova, Kirill Ostrovnoy and Aida Lutsenko

Appl. Sci. 2023, 13(19), 10946; https://doi.org/10.3390/app131910946 - 3 Oct 2023

Cited by 2 | Viewed by 1232

Abstract

Improving the durability of asphalt concrete road surfaces by increasing their moisture resistance is an urgent task. Modified bituminous binders should be compacted into coatings with the lowest possible water saturation. The purpose of this study was to establish the effect of modifiers on the hydrophobicity of bituminous films in order to achieve minimum water saturation and to build a mathematical model of the wetting process with water. As modifiers, we used a product of amination of distillation residues of petrochemistry, waste sealing liquid (a solution of high molecular weight polyisobutylene in mineral oil), and a condensation product of polyamines and higher fatty acids. The water-repellent effect of modifiers was studied by measuring the contact angle of bituminous film with a water drop. The water saturation of asphalt concrete samples was determined by the amount of water absorbed by asphalt concrete at 20 °C. A close correlation was revealed between the hydrophobicity of modified bitumen and the water saturation of asphalt concrete. Generalized equations and a graphical representation of a function of several variables allowed for optimizing compositions by the content of modifiers to achieve the required performance properties of asphalt concrete coatings. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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15 pages, 791 KiB

Open AccessArticle

Mass–Energy Profiles Obtained by Quantum Chemical Computing Applied in Mass Spectrometry: A Case Study with Identification of a Group of Acetalized Monosaccharide Isomers

by Carolina Cojocariu, Nicolae Dinca, Marius Georgescu, Eugen Sisu, Alina Serb and Mihai-Cosmin Pascariu

Appl. Sci. 2023, 13(13), 7530; https://doi.org/10.3390/app13137530 - 26 Jun 2023

Viewed by 1093

Abstract

Accurate modeling of small molecules substantially reduces the logistical effort and time consumption to discover and then obtain chemicals with various applications. Molecular stereochemistry is fundamentally involved in the intermolecular interactions that give rise to biological activity. Establishing the configuration of the asymmetric carbon in diastereomers can be decisive in drug design. In the presented analytical technique, on the basis of quantitative structure–fragmentation relationship (QSFR), mass–energy profiles obtained by electron ionization mass spectrometry (EI-MS) for analytes are used, along with some profiles for candidate structures calculated by quantum chemical (QC) methods. Our paper establishes the analytical conditions that lead to the best matching scores of such profiles corresponding to the actual structures for some isomers of acetalized monosaccharides. The optimization was achieved by group validation of five analytes, using four independent variables: the QC method, the descriptor of calculated energy, the impact energy of electrons, and the descriptor of experimental energy. The true structures were obtained using experimental profiles obtained at low electronic impact energies, and profiles were calculated using the DFT (B3LYP/6-31G) and RM1 QC methods. The double quantification of the ionic mass and the energy that generates it, for only a few primary ions of the mass spectrum, even allows the differentiation of acetalized diastereomers. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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16 pages, 1746 KiB

Open AccessArticle

Validation of Diesel Fraction Content in Heavy Oils Measured by High Temperature Simulated Distillation and Physical Vacuum Distillation by Performance of Commercial Distillation Test and Process Simulation

by Dicho Stratiev, Ivelina Shishkova, Mihail Ivanov, Rosen Dinkov, Georgi Argirov, Svetlin Vasilev and Dobromir Yordanov

Appl. Sci. 2022, 12(22), 11824; https://doi.org/10.3390/app122211824 - 21 Nov 2022

Cited by 5 | Viewed by 2116

Abstract

A gas chromatography high temperature simulation distillation (HTSD: ASTM D 7169), and physical vacuum distillation (ASTM D 1160) were employed to characterize H-Oil vacuum distillates, straight run vacuum distillates, and hydrotreated vacuum distillates with the aim to determine their content of diesel fraction and evaluate the possible higher extraction of diesel fraction from the heavy oils. The ASTM D 7169 reported about six times as high diesel fraction content in H-Oil heavy distillates as that reported by the ASTM D 1160 method. Performing a commercial distillation column test along with a simulation of the column operation using data of both ASTM methods and a software process simulator revealed that the HTSD is the more valid method for proper determination of the diesel fraction content in heavy oils. The software process simulation of the commercial distillation column operation suggests that the HTSD could be considered as a true boiling point distillation method for heavy oils. The separation of the diesel fraction from the H-Oil heavy distillates quantified by the HTSD could deliver oil refining profit improvement in the amount of six digits USD per year. Full article

(This article belongs to the Special Issue Validation and Measurement in Analytical Chemistry: Practical Aspects)

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