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Advances in the Mass Spectrometry of Chemical and Biological Samples

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

Deadline for manuscript submissions: 30 June 2025 | Viewed by 5349

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Associate Professor, Department of Biochemistry and Pharmacology, “Victor Babes” University of Medicine and Pharmacy, 300041 Timișoara, Romania
Interests: mass spectrometry; glycomics; glycoconjugates; lipidomics; proteomics; analytic sample preparation methods; neuroscience; brain tumors; antioxidants
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Special Issue Information

Dear Colleagues,

For many decades, mass spectrometry (MS) has evolved as a potent analytical technology renowned for its exceptional sensitivity and specificity, enabling the manipulation of ions and the thorough analysis of chemical and biological samples. It is also a versatile technique that can be coupled with separation techniques, including chromatography, electrophoresis, and ion mobility, and many other analytical instruments. In this context, MS, commonly viewed as the primary technology used in 'omics' investigations, is suitable for a wide array of applications in medicine, health and nutrition, drug development, food chemistry, synthetic chemistry, agriculture, forensics, and environmental science.

In recent decades, there has been substantial progress in the ionization techniques used in MS, innovations in mass analyzer principles and technology, improvements in sample preparation methodologies, and enhancements in data analysis algorithms. The introduction of ambient ionization techniques revolutionized the MS research field by facilitating direct sampling and ionization of biological samples in their native environments, eliminating the need for prior treatment while producing minimal damage to the samples. This breakthrough enabled the analysis of complex mixtures, such as whole blood, urine, and tissue samples, directly on site, bypassing the requirements for sample preparation and chromatographic separation. In medicine, different surgical MS systems based on ambient ionization techniques have been used for intraoperative diagnosis. In addition, ambient ionization had significant implications for the research direction in miniature MS systems, which aims to strike a balance between size reduction, ease of use, and the performance needed for particular applications, making miniature MS systems future point-of-care service devices with utility in personalized treatment for patients. Apart from the molecular insights provided by MS analysis, mass spectrometry imaging extends its capabilities by revealing the spatial distribution of different molecules within tissues, with major significance for clinical use, especially in severe pathologies.

In this Special Issue, we would like to give an overview of the tremendous versatility, efficiency, and utility of mass spectrometry to advance different science fields. We cordially invite researchers to participate in this Special Issue by submitting research articles, reviews, and communications that cover advancements in instrumentation and methodologies, bioinformatics, and applications of mass spectrometry for addressing chemical and biological challenges.

We look forward to receiving your contributions.

Dr. Alina Florina Serb
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 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.

Keywords

  • sample preparation, extraction, and ionization techniques
  • targeted and untargeted MS-based methods
  • high-resolution mass spectrometry (HRMS)
  • MS-based omics
  • MS imaging
  • MS-based biomarker discovery and clinical diagnosis
  • MS-based drug development and toxicity monitoring
  • MS-based analysis of microbiome
  • MS in food chemistry and control
  • MS in forensic science
  • MS in cosmetic science
  • MS in environmental science
  • miniature MS systems
  • MS applications in nanomaterials development
  • MS applications in synthetic chemistry

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Published Papers (3 papers)

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Research

17 pages, 2312 KiB  
Article
A Novel Liquid Chromatography–Tandem Mass Spectrometry Method to Quantify Tryptophan and Its Major Metabolites in Serum to Support Biomarker Studies in Patients with Cancer Undergoing Immunotherapy
by Anna Siemiątkowska, Barbara Kuźnar-Kamińska, Katarzyna Kosicka-Noworzyń, Kamila Nowaczewska, Hanna Winiarska, Dominika Popiołek, Filip Kamiński and Franciszek K. Główka
Molecules 2025, 30(1), 121; https://doi.org/10.3390/molecules30010121 - 31 Dec 2024
Viewed by 1015
Abstract
Tryptophan (TRP) is an essential amino acid crucial for the production of many bioactive compounds. Disturbances in TRP metabolism have been revealed in various diseases, many of which are closely related to the immune system. In recent years, we have focused on finding [...] Read more.
Tryptophan (TRP) is an essential amino acid crucial for the production of many bioactive compounds. Disturbances in TRP metabolism have been revealed in various diseases, many of which are closely related to the immune system. In recent years, we have focused on finding blood-based biomarkers of successful immunotherapy in cancer. Thus, we aimed to develop a robust liquid chromatography–tandem mass spectrometry (LC-MS/MS) method for TRP and its metabolites that could be used in biomarker studies. Although analyzing TRP derivatives in biological matrices is not a new topic, we encountered multiple challenges during method development. One of them was the phenomenon of cross-interferences between the analyzed molecules, which has not been explored in most published papers. We noticed that injecting a pure single-compound solution often generated a signal in the other compounds’ MS/MS channels. Specifically, TRP generated unexpected peaks in the channel for kynurenine, kynurenic acid, and xanthurenic acid, while kynurenine generated peaks in the channel for kynurenic acid. We also recorded a mutual cross-talk between kynurenine and isotope-labeled TRP. Different origins of the observed cross-signal contribution were proposed. This paper draws attention to investigating cross-interferences in LC-MS/MS, especially when structurally related compounds will be analyzed. Despite all the challenges, the method was successfully validated according to international guidelines (EMA/ICH), and its applicability was confirmed in a pilot study including 20 patients with lung cancer undergoing chemoimmunotherapy. Full article
(This article belongs to the Special Issue Advances in the Mass Spectrometry of Chemical and Biological Samples)
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16 pages, 2225 KiB  
Article
Comparison of Sample Preparation and Detection Methods for the Quantification of Synthetic Musk Compounds (SMCs) in Carp Fish Samples
by Jungmin Jo, Eunjin Lee, Na Rae Choi, Ji Yi Lee, Jae Won Yoo, Dong Sik Ahn and Yun Gyong Ahn
Molecules 2024, 29(22), 5444; https://doi.org/10.3390/molecules29225444 - 19 Nov 2024
Viewed by 2166
Abstract
This study deals with the separation and detection methods for 12 synthetic musk compounds (SMCs), which are some of the emerging contaminants in fish samples, are widely present in environmental media, and can be considered serious risks due to their harmful effects. For [...] Read more.
This study deals with the separation and detection methods for 12 synthetic musk compounds (SMCs), which are some of the emerging contaminants in fish samples, are widely present in environmental media, and can be considered serious risks due to their harmful effects. For the separation of co-extracted substances and the target SMCs in fish samples after ultrasonic extraction, four solid-phase extraction (SPE) sorbents were investigated. The recoveries of SMCs from 10 mL of eluent, as optimized by the elution profile, were within the acceptable range of 80–120% in all SPE types, and it was found that nitro musk and polycyclic musk compounds were separated more clearly in Florisil SPE than others (Aminopropyl, Alumina-N, PSA). Furthermore, the results of measuring the matrix effects by each SPE through the spiking experiments showed that Florisil SPE was superior. The comparison of a gas chromatograph-single quadrupole mass spectrometer (GC-SQ/MS) with selected ion monitoring (SIM) mode and GC-triple quadrupole mass spectrometer (GC-QqQ-MS/MS) with multiple reaction monitoring (MRM) modes regarding the detection method of SMCs showed that the method detection limits (MDLs) of SMCs were on average ten times lower when GC-QqQ-MS/MS with MRM mode was used. The differences between the two methods can provide essential information for selecting an analytical method in related research fields that require appropriate detection levels, such as risk assessment or pollution control. Full article
(This article belongs to the Special Issue Advances in the Mass Spectrometry of Chemical and Biological Samples)
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14 pages, 546 KiB  
Article
UPLC-MS/MS-Based Target Screening of 90 Phosphodiesterase Type 5 Inhibitors in 5 Dietary Supplements
by Shaoming Jin, Yaonan Wang, Xiao Ning, Tongtong Liu, Ruiqiang Liang, Xinrong Pei and Jin Cao
Molecules 2024, 29(15), 3601; https://doi.org/10.3390/molecules29153601 - 30 Jul 2024
Viewed by 1358
Abstract
The aim of individuals consuming health supplements is to attain a robust state through nutritional regulation. However, some unscrupulous manufacturers, motivated by profit, fraudulently incorporate drugs or unauthorized components with therapeutic effects into the product for instant product performance enhancement. The long-term use [...] Read more.
The aim of individuals consuming health supplements is to attain a robust state through nutritional regulation. However, some unscrupulous manufacturers, motivated by profit, fraudulently incorporate drugs or unauthorized components with therapeutic effects into the product for instant product performance enhancement. The long-term use of these products may inadvertently inflict harm on human health and fail to promote nutritive healthcare. The illegal inclusion of these substances is prevalent in kidney-tonifying and sexuality-enhancing products. Developing effective analytical methods to identify these products and screen for illegal added ingredients can effectively prevent such products from reaching and remaining on the market. A target screening method for the detection and quantification of 90 phosphodiesterase type 5 inhibitors (PDE-5is) in 5 kinds of health products was developed and validated. The type of dietary supplements varied from tablets, capsules, and protein powder to wine and beverages. Sample preparation was completed with a one-step liquid phase extraction. The screening process of 90 PDE-5is was done efficiently within 25 min by ultra-high performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) using the dynamic multiple reaction monitoring (dMRM) technique. The LODs of 90 PDE-5is were detected at levels ranging from 25 to 85 ng/g or ng/mL. This novel targeting methodology was effective and can be applied to routine market supervision. Among 286 batches of samples, 8 batches were found to be positive. Three kinds of PDE-5is were first detected in healthy products. The screening method demonstrated herein will be a promising and powerful tool for rapid screening of PDE-5is. Full article
(This article belongs to the Special Issue Advances in the Mass Spectrometry of Chemical and Biological Samples)
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