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Special Issue "Chromatography and Chemometrics 2021"

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

Deadline for manuscript submissions: 30 September 2021.

Special Issue Editors

Prof. Dr. Michal Daszykowski
Guest Editor
Institute of Chemistry, University of Silesia in Katowice, Katowice, Poland
Interests: chemometrics; modeling of instrumental signals; calibration; classification; fraud detection; authenticity studies; chemical fingerprints; hyperspectral imaging
Dr. Joaquim Jaumot
Guest Editor
IDAEA-CSIC, Barcelona, Spain
Interests: chemometrics; data analysis; multiomics; untargeted analysis; imaging; spectroscopy
Special Issues and Collections in MDPI journals
Prof. Dr. Hadi Parastar
Guest Editor
Department of Chemistry, Sharif University of Technology, Tehran, Iran
Interests: chemometrics; hyphenated chromatography; two-dimensional gas chromatography; metabolomics; environmental analytical chemistry; food authenticity

Special Issue Information

Dear Colleagues,

The combination of chromatography and chemometrics is becoming a precious tool to improve and increase the level of information that can be extracted from any complex system under study. In particular, hyphenated chromatographic techniques have achieved advanced technological developments. They can provide a vast amount of comprehensive, multivariate, and/or multimodal data. In addition to classic one-dimensional chromatography, comprehensive two-dimensional chromatographic techniques such as two-dimensional gas chromatography (GC×GC) and two-dimensional liquid chromatography (LC×LC), coupled with different detectors (mass spectrometry, diode-array, fluorescence, flame ionization detector, etc.), have demonstrated outstanding potential for the analysis of complex mixtures concerning enhanced sensitivity and the resolution power. The data collected from these systems are much more complex and need chemometric techniques to acquire meaningful information. Integrating chemometrics and chromatography can help exploit information that may not be provided by traditional data analysis approaches.

We intend to highlight the applications of chemometric methods. Among them, there are, for instance, multivariate resolution methods (assisting in resolving overlapping peaks and thus improving analyte identification and quantification), multivariate calibration methods (used to quantify compounds or to model different physicochemical properties of complex samples, e.g., quantitative structure–retention/property relationships based on chromatographic data), and multivariate discrimination/classification techniques (helping to assign samples to a priori defined groups and to explore data patterns or fingerprints).

This Special Issue aims to present the state-of-the-art and the benefits of this powerful combination exercised in different research fields, provide comprehensive reviews, discuss diverse applications, and encourage practitioners to use chemometric methods daily.

We are looking forward to receiving your proposals.

Prof. Dr. Michal Daszykowski
Dr. Joaquim Jaumot
Prof. Dr. Hadi Parastar
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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. 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 2000 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.


  • Chemometrics
  • Chromatography
  • Hyphenated techniques
  • Comprehensive two-dimensional chromatography
  • Multichannel detection
  • Experimental design for enhancement of information content
  • Chromatographic data processing
  • Multivariate calibration
  • Quantitative structure–retention relationships (QSRR)
  • Quantitative structure–property relationships (QSPR)
  • Multivariate classification
  • Multivariate resolution
  • Advanced modeling of chromatographic data, including the second-order advantage
  • Chromatographic data fusion strategies
  • Analysis of chromatographic fingerprints
  • Targeted and nontargeted chromatographic analysis
  • Chemometrics and chromatography in omics, environmental, and food analysis applications

Published Papers

This special issue is now open for submission.
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