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Analytical Strategies in Molecular Food, Environmental and Biomedical Screening

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

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 2071

Special Issue Editor

1. Analytisches Forschungsinstitut für Non-Target Screening GmbH, 86167 Augsburg, Germany
2. Urban Water Systems Engineering, Technical University of Munich, 85748 Garching, Germany
Interests: non-target screening; suspects screening; mass spectrometry; liquid chromatography; gas chromatography; supercritical fluid chromatography; chemometrics; data processing
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Special Issue Information

Dear Colleagues,

Mass spectrometric screening is a preferably comprehensive suspected and/or untargeted  approach (predominantly for the detection of organic molecules) combining robust analytical measurements with adapted data evaluation concepts, systematic compound identification workflows and statistical data interpretation.

It is suitable for the identification of new, expected or unexpected and known or unknown organic compounds, and for the monitoring of molecular fingerprints and profiling process-relevant molecules via statistical methods.

Mass spectrometric screening provides special benefits for the investigation of complex samples in various disciplines, such as the food, environment and biomedical sectors. Even well-characterized samples can contain relevant and yet undetected compounds. Depending on the nature of the sample and the aim of the analytics, the presence of such expected and/or unknown compounds can be of concern and relevance. Non-target and suspect compound screening is a universal technique that can be applied in many areas. Since several meetings in 2016 (and later) regarding that topic and many books and publications to date, the screening topic has reached a new level of knowledge and awareness.

Many of these developments will be presented at the hybrid International Conference on Non-Target Screening (ICNTS 23) in Erding, Germany, and online (see, to which we want to invite you in October 2023 to actively participate with a talk or a poster and much discussion.

Regarding that conference, we also ask that you submit a manuscript for publication in this Special Issue in the Analytical Chemistry section. The focus will not be on the applications themselves, but on the techniques, strategies, screening software and platforms as well as data evaluation workflows and other developments in molecular screening. We seek submissions present detailed and transparent quality assurance in terms of both analytical and data handling performance.

The authors and the Special Issue editors welcome studies reporting results related to the SRT concept (for details see and including this information in the Appendix.

If you are interested in publishing your recent developments in open-access format, do not hesitate to contact me.

Dr. Thomas Letzel
Guest Editor

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 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.


  • mass spectrometric non-target screening
  • mass spectrometric suspect screening
  • screening workflows
  • screening strategies
  • screening techniques (separation, ionization, detection)
  • HPLC
  • SFC
  • GC
  • CE
  • MS/MS
  • open-access software
  • data evaluation

Published Papers (1 paper)

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22 pages, 2594 KiB  
Identification of Differential Compositions of Aqueous Extracts of Cinnamomi Ramulus and Cinnamomi Cortex
Molecules 2023, 28(5), 2015; - 21 Feb 2023
Cited by 2 | Viewed by 1544
Cinnamomi ramulus (CR) and Cinnamomi cortex (CC), both sourced from Cinnamomum cassia Presl, are commonly used Chinese medicines in the Chinese Pharmacopeia. However, while CR functions to dissipate cold and to resolve external problems of the body, CC functions to warm the internal [...] Read more.
Cinnamomi ramulus (CR) and Cinnamomi cortex (CC), both sourced from Cinnamomum cassia Presl, are commonly used Chinese medicines in the Chinese Pharmacopeia. However, while CR functions to dissipate cold and to resolve external problems of the body, CC functions to warm the internal organs. To clarify the material basis of these different functions and clinical effects, a simple and reliable UPLC-Orbitrap-Exploris-120-MS/MS method combined with multivariate statistical analyses was established in this study with the aim of exploring the difference in chemical compositions of aqueous extracts of CR and CC. As the results indicated, a total of 58 compounds was identified, including nine flavonoids, 23 phenylpropanoids and phenolic acids, two coumarins, four lignans, four terpenoids, 11 organic acids and five other components. Of these compounds, 26 significant differential compounds were identified statistically including six unique components in CR and four unique components in CC. Additionally, a robust HPLC method combined with hierarchical clustering analysis (HCA) was developed to simultaneously determine the concentrations and differentiating capacities of five major active ingredients in CR and CC: coumarin, cinnamyl alcohol, cinnamic acid, 2-methoxycinnamic acid and cinnamaldehyde. The HCA results showed that these five components could be used as markers for successfully distinguishing CR and CC. Finally, molecular docking analyses were conducted to obtain the affinities between each of the abovementioned 26 differential components, focusing on targets involved in diabetes peripheral neuropathy (DPN). The results indicated that the special and high-concentration components in CR showed high docking scores of affinities with targets such as HbA1c and proteins in the AMPK–PGC1–SIRT3 signaling pathway, suggesting that CR has greater potential than CC for treating DPN. Full article
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