Special Issue "Chemometrics in Assessing Molecular Structures and Properties"

A special issue of Symmetry (ISSN 2073-8994).

Deadline for manuscript submissions: 15 December 2019.

Special Issue Editor

Guest Editor
Prof. Vasil D. Simeonov Website E-Mail
Faculty of Chemistry and Pharmacy, University of Sofia, 1 James Bourchier Blvd., Sofia 1126, BULGARIA
Interests: Chemometrics; environmetrics; multivariate calibration; classification, interpretation and modeling of environmental data sets; evaluation and optimization of analytical procedures; potentiometry with ion selective electrodes; atmospheric and marine chemistry

Special Issue Information

Dear Colleagues,

The significance of chemometrics as a reliable strategy not only for intelligent data analysis, but also as a tool for modeling, classification, and interpretation of large data sets for bioinformatics studies is constantly growing. The major goal of the present Special Issue of Symmetry on chemometrics application is to offer an open access platform for scientists using various statistical and computational methods in bioinformatics, omics studies, system biology, structural/properties relationships, environmental monitoring issues, and clinical studies.

Prof. Vasil D. Simeonov
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 papers will be 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. Symmetry is an international peer-reviewed open access monthly 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 1400 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

  • chemometrics
  • bioinformatics
  • QSPR
  • databases
  • modeling
  • classification

Published Papers (1 paper)

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Research

Open AccessArticle
Chemometric Evaluation of the Link between Acute Toxicity, Health Issues and Physicochemical Properties of Silver Nanoparticles
Symmetry 2019, 11(9), 1159; https://doi.org/10.3390/sym11091159 - 11 Sep 2019
Abstract
The present study’s objective is to focus on some developments in the field of statistical models of a complex system, like nanoparticles responses in the environmental media. An important problem that still needs to be studied and interpreted is the relations between physicochemical [...] Read more.
The present study’s objective is to focus on some developments in the field of statistical models of a complex system, like nanoparticles responses in the environmental media. An important problem that still needs to be studied and interpreted is the relations between physicochemical parameters of the nanoparticles like primary size, primary hydrophobic diameter, zeta potential, etc. with respective toxicity values. It holds true especially for silver nanoparticle systems due to their known bactericidal effect and wide distribution in practice. The present study deals with the data for physicochemical and toxicity parameters of 94 different silver nanoparticle systems in order to reveal specific relations between physicochemical properties and acute toxicity readings using multivariate statistical methods. Searching for these specific relationships between physicochemical parameters and toxicity responses is the novel element in the present study. This has focused our study toward developing a model that describes the relationship between physicochemical properties and toxicity of silver NPs based on a dataset gathered from the literature. It is shown that the systems studied could be divided into four patterns (clusters) of similarity depending not only on the physicochemical indicators related to particles size but also by their acute toxicity. The acute toxicity is strongly correlated to the zeta potential of the particles if the whole data set is considered. Full article
(This article belongs to the Special Issue Chemometrics in Assessing Molecular Structures and Properties)
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