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Special Issue Editor

Special Issue Information

Dear Colleagues,

Mass spectrometric non-target screening (NTS) is a comprehensive and untargeted approach that predominantly detects organic molecules and combines robust analytical measurements with adapted data evaluation concepts, systematic compound identification workflows, and statistical data interpretation.

It is well suited to the identification of new, unexpected, and/or unknown organic compounds as well as to monitoring ‘molecular fingerprints’ and profiling ‘process-relevant’ molecules via statistical methods.

Non-target screening provides special benefits for the investigation of complex samples across various disciplines, including well-characterized samples can contain relevant and as yet undetected compounds. Depending on the nature of the sample and the aim of the analytical process, the presence of such unknown compounds may be highly relevant. Non-target screening is a universal technique that can be applied in many areas such as environmental studies, forensics, foods, metabolomics, and other analyses. Since a round of meetings held in 2016 and beyond covered this topic, and since many books and publications have now delved into NTS, it has attained a new levels of knowledge and awareness.

Many experts in the field have presented at recent digital workshops such as ‘Gas Chromatography meets Non-Target Screening’ (‘GC meets NTS’) or the International Conferences on Non-Target Screening (‘ICNTS’) and have published papers in the first volume of this Special Issue on NTS (https://www.mdpi.com/journal/molecules/special_issues/non_target_screen). The first volume of this Special Issue is also available in book form (https://www.mdpi.com/books/book/6748).

With the aim of continuing to present the expertise of researchers in the field, we invite submissions of manuscripts for publication in this new Special Issue in the Analytical Chemistry Section. The focus here will not be on the applications themselves, but on the techniques, strategies, NTS software solutions and platforms as well as on data evaluation workflows and other developments in NTS. Submissions are welcome that present detailed and transparent quality assurance in terms of both their analytical and data-handling performance.

The authors and Special Issue editors will then proceed a study reporting on topics related to the SRT concept (for details see https://nontargetedanalysis.org/srt/) and coallate it into the Appendix.

Please do not hesitate to contact me if you are interested in publishing your recent developments on this exciting topic.

Dr. Thomas Letzel
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. 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.

Related Special Issue

Published Papers (1 paper)

Research

15 pages, 6762 KiB

Open AccessArticle

Qualitative Analysis of Nitrogen and Sulfur Compounds in Vacuum Gas Oils via Matrix-Assisted Laser Desorption Ionization Time of Flight Mass Spectrometry

by Morio Ueda, Jongbeom Lee, Hyeonseok Yi, Gang-Ho Lee, Yu-Jin Kim, Geon-Hee Kim, Kyeongseok Oh, Seong-Ho Yoon, Koji Nakabayashi and Joo-Il Park

Molecules 2024, 29(11), 2508; https://doi.org/10.3390/molecules29112508 - 26 May 2024

Viewed by 281

Abstract

Analysis of the heavy fractions in crude oil has been important in petroleum industries. It is well known that heavy fractions such as vacuum gas oils (VGOs) include heteroatoms, of which sulfur and nitrogen are often characterized in many cases. We conducted research regarding the molecular species analysis of VGOs. Further refine processes using VGOs are becoming important when considering carbon recycling. In this work, we attempted to classify compounds within VGOs provided by Kuwait Institute for Scientific Research. Two VGOs were priorly distillated from Kuwait Export crude and Lower Fars crude. Quantitative analysis was performed mainly using matrix-assisted laser desorption ionization time of flight mass spectrometry (MALDI-TOFMS). MALDI-TOF-MS has been developed for analyzing high-molecular-weight compounds such as polymer and biopolymers. As matrix selection is one of the most important aspects in MALDI-TOFMS, the careful selection of a matrix was firstly evaluated, followed by analysis using a Kendrick plot with nominal mass series (z*). The objective was to evaluate if this work could provide an effective classification of VGOs compounds. The Kendrick plot is a well-known method for processing mass data. The difference in the Kendrick mass defect (KMD) between C_nH_2n−14S and C_nH_2n−20O is only 0.0005 mass units, which makes it difficult in general to distinguish these compounds. However, since the z* value showed effective differences during the classification of these compounds, qualitative analysis could be possible. The analysis using nominal mass series showed the potential to be used as an effective method in analyzing heavy fractions. Full article

(This article belongs to the Special Issue (Mass Spectrometric) Non Target Screening–Techniques and Strategies: Volume II)

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