Validation and Measurement in Analytical Chemistry: Practical Aspects

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

Deadline for manuscript submissions: 30 September 2024 | Viewed by 4066

Special Issue Editor

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

Manuscript Submission Information

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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. Applied Sciences 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 2400 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
  • 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

Published Papers (4 papers)

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Research

17 pages, 2800 KiB  
Article
Biomonitoring of Potentially Toxic Elements in an Abandoned Mining Region Using Taraxacum officinale: A Case Study on the “Tsar Asen” Mine in Bulgaria
Appl. Sci. 2023, 13(21), 11860; https://doi.org/10.3390/app132111860 - 30 Oct 2023
Viewed by 638
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 [...] Read more.
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  
Article
Correlation Dependence between Hydrophobicity of Modified Bitumen and Water Saturation of Asphalt Concrete
Appl. Sci. 2023, 13(19), 10946; https://doi.org/10.3390/app131910946 - 03 Oct 2023
Viewed by 617
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 [...] Read more.
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  
Article
Mass–Energy Profiles Obtained by Quantum Chemical Computing Applied in Mass Spectrometry: A Case Study with Identification of a Group of Acetalized Monosaccharide Isomers
Appl. Sci. 2023, 13(13), 7530; https://doi.org/10.3390/app13137530 - 26 Jun 2023
Viewed by 674
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 [...] Read more.
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  
Article
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
Appl. Sci. 2022, 12(22), 11824; https://doi.org/10.3390/app122211824 - 21 Nov 2022
Cited by 3 | Viewed by 1432
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 [...] Read more.
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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