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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 24998

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Dr. Wen Ma

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Guest Editor

State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China
Interests: mass spectrometry; sample preparation; nanotechnology; metabolomics; proteomics; pharmaceutical analysis
Special Issues, Collections and Topics in MDPI journals

Dr. Xianjiang Li

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Guest Editor

National Institute of Metrology China, Beijing 100029, China
Interests: food safety; chromatography; mass spectrometry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Biomedical and food analysis has always been an important topic closely related to health. The sensitive and accurate detection of related components (metabolites, proteins/peptides, drugs, nutrient contents, pesticides etc.) is of vital importance to understand the molecular mechanisms of biological functions in addition to guaranteeing food safety and people’s health. However, the inevitable complexity of practical matrices encourages researchers to continuously devote great efforts to develop innovative methods with accuracy, rapidity, and simplicity. Relying on its high accuracy, great sensitivity and versatility, as well as reliable qualitative and quantitative ability, mass-spectrometry-related technology is exceptionally suitable for biomedical and food analysis. On the other hand, sample preparation plays an essential role in analyte enrichment and interference removal, further increasing specificity and sensitivity. Moreover, certified reference materials are essential for reliable and comparable results.

The present Special Issue will gather works covering the latest research trends in biomedical and food analysis. By collecting contributions from specialist scientists of the field, this Issue will aim to advance the knowledge and to increase the expertise on biomedical analysis, pharmaceutical science, and food chemistry. We invite authors to report approaches based on mass spectrometry, chromatography, and hyphenated techniques. We welcome the submission of both original research articles and review articles on biomolecule detection, pharmaceutical analysis, food chemistry, certified reference material development and sample preparation strategies.

Dr. Wen Ma
Dr. Xianjiang Li
Guest Editors

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Keywords

mass spectrometry
chromatography
biomedical analysis
pharmaceutical science
metabolomics
food chemistry
sample preparation
certified reference material

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Published Papers (13 papers)

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Editorial

Jump to: Research, Review

4 pages, 167 KiB

Open AccessEditorial

Mass Spectrometry for Biomedical and Food Analysis

by Xianjiang Li and Wen Ma

Molecules 2024, 29(6), 1290; https://doi.org/10.3390/molecules29061290 - 14 Mar 2024

Viewed by 1049

Abstract

Biomedical and food analysis has always been an important topic that closely relates to health [...] Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

Research

Jump to: Editorial, Review

16 pages, 1694 KiB

Open AccessArticle

Matrix Selection Strategies for MALDI-TOF MS/MS Characterization of Cyclic Tetrapyrroles in Blood and Food Samples

by Mariachiara Bianco, Giovanni Ventura, Cosima Damiana Calvano, Ilario Losito, Tommaso R. I. Cataldi and Antonio Monopoli

Molecules 2024, 29(4), 868; https://doi.org/10.3390/molecules29040868 - 15 Feb 2024

Viewed by 1623

Abstract

Cyclic tetrapyrrole derivatives such as porphyrins, chlorins, corrins (compounds with a corrin core), and phthalocyanines are a family of molecules containing four pyrrole rings usually coordinating a metal ion (Mg, Cu, Fe, Zn, etc.). Here, we report the characterization of some representative cyclic tetrapyrrole derivatives by MALDI-ToF/ToF MS analyses, including heme b and c, phthalocyanines, and protoporphyrins after proper matrix selection. Both neutral and acidic matrices were evaluated to assess potential demetallation, adduct formation, and fragmentation. While chlorophylls exhibited magnesium demetallation in acidic matrices, cyclic tetrapyrroles with Fe, Zn, Co, Cu, or Ni remained steadfast against demetallation across all conditions. Phthalocyanines and protoporphyrins were also detectable without a matrix using laser desorption ionization (LDI); however, the incorporation of matrices achieved the highest ionization yield, enhanced sensitivity, and negligible fragmentation. Three standard proteins, i.e., myoglobin, hemoglobin, and cytochrome c, were analyzed either intact or enzymatically digested, yielding heme b and heme c ions along with accompanying peptides. Furthermore, we successfully detected and characterized heme b in real samples, including blood, bovine and cod liver, and mussel. As a result, MALDI MS/MS emerged as a powerful tool for straightforward cyclic tetrapyrrole identification, even in highly complex samples. Our work paves the way for a more comprehensive understanding of cyclic tetrapyrroles in biological and industrial settings, including the geochemical field, as these compounds are a source of significant geological and geochemical information in sediments and crude oils. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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13 pages, 5301 KiB

Open AccessArticle

Fragmentation Pathway of Organophosphorus Flame Retardants by Liquid Chromatography–Orbitrap-Based High-Resolution Mass Spectrometry

by Kangcong Li, Yan Gao, Xiuqin Li, Yan Zhang, Benfeng Zhu and Qinghe Zhang

Molecules 2024, 29(3), 680; https://doi.org/10.3390/molecules29030680 - 1 Feb 2024

Cited by 1 | Viewed by 1356

Abstract

Organophosphorus flame retardants (OPFRs) have been widely used in polymeric materials owing to their flame retardant and plasticizing effects. Investigating the fragmentation pathway of OPFRs is of great necessity for further discovering and identifying novel pollutants using orbitrap-based high-resolution mass spectrometry (HRMS). A total of 25 OPFRs, including alkyl, halogenated, and aromatic types, were analyzed in this study. The fragmentation pathways of the OPFRs were investigated using orbitrap-based HRMS with high-energy collision dissociation (HCD) in positive mode. The major fragmentation pathways for the three types of OPFRs are greatly affected by the substituents. In detail, the alkyl and halogenated OPFRs underwent three McLafferty hydrogen rearrangements, wherein the substituents were gradually cleaved to form the structurally stable [H₄PO₄]⁺ (m/z = 98.9845) ions. In contrast, the aromatic OPFRs would cleave not only the C-O bond but also the P-O bond, depending on the substituents, to form fragment ions such as [C₆H₇O]⁺ (m/z = 95.0495) or [C₇H₇]⁺ (m/z = 91.0530), among others. Using HRMS improved the accuracy of fragment ion identification, and the pathway became more evident. These fragmentation laws can provide identification information in pollutant screening work and theoretical references for the structural characterization of compounds with diverse substituent structures. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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16 pages, 2800 KiB

Open AccessArticle

Comprehensive Investigation of Ginsenosides in the Steamed Panax quinquefolius with Different Processing Conditions Using LC-MS

by Jiali Fan, Feng Liu, Wenhua Ji, Xiao Wang and Lili Li

Molecules 2024, 29(3), 623; https://doi.org/10.3390/molecules29030623 - 28 Jan 2024

Cited by 1 | Viewed by 1433

Abstract

Panax quinquefolius (PQ) has been widely used in traditional Chinese medicine and functional food. Ginsenosides are the important functional components of PQ. The ginsenosides’ diversity is deeply affected by the processing conditions. The ginsenosides in the steamed PQ have been not well-characterized yet because of the complexity of their structure. In the study, the comprehensive investigation of ginsenosides was performed on the steamed PQ with different steaming times and temperatures by UPLC-Q-TOF-MS. Based on the molecular weight, retention time and characterized fragment ions, 175 ginsenosides were unambiguously identified or tentatively characterized, including 45 protopanaxatriol type, 49 protopanaxadiol type, 19 octillol type, 6 oleanolic acid type ginsenosides, and 56 other ginsenosides. Ten new ginsenosides and three new aglycones were discovered in the steamed PQ samples through searching the database of CAS SciFinderⁿ. Principal component analysis showed the significant influence on the chemical components of PQ through different processing conditions. The steaming temperature was found to promote the transformation of ginsenosides more than the steaming time. The protoginsenosides were found to transform into the rare ginsenosides by elimination reactions. The malonyl ginsenosides were degraded into acetyl ginsenosides, and then degraded into neutral ginsenosides. The sugar chain experienced degradation, with position changes and configuration inversions. Furthermore, 20 (S/R)-ginsenoside Rh1, Rh2, Rg2, and Rh12 were found to transform from the S-configuration to the R-configuration significantly. This study could present a comprehensive ginsenosides profile of PQ with different steaming conditions, and provide technical support for the development and utilization of PQ. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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12 pages, 859 KiB

Open AccessArticle

Certification of New Selenium-Enriched Yeast and Supplement Reference Materials for Selenomethionine Using Two Independent Measurement Strategies

by Xiao Li, Ling Shi, Panshu Song, Wei Cai, Ximing Luo and Bo Zhao

Molecules 2024, 29(1), 235; https://doi.org/10.3390/molecules29010235 - 1 Jan 2024

Cited by 2 | Viewed by 1504

Abstract

Selenium-enriched yeast possesses the unique ability of transforming chemical selenium, such as sodium selenite, into a biologically active form, which mitigates its toxic effects on the human body. The transformation product of this process, selenomethionine, can be safely and effectively absorbed and utilized by the human body; hence, it has been spiked into a selenium-enriched supplement. This study employs two distinct measurement strategies to determine the selenomethionine content in two candidate reference materials, a selenium-enriched yeast powder and supplement, using both organic and inorganic mass spectrometry. The concentrations of selenomethionine in the selenium-enriched yeast were determined using HPLC-ICP-MS and HPLC- ESI-MS/MS, with mass fractions measured at 718 mg SeMet kg⁻¹ and 715 mg SeMet kg⁻¹, respectively. Notably, both methods yielded consistent results for the selenium supplement, with a selenomethionine mass fraction of 59 mg SeMet kg⁻¹. Ultimately, the certified values of these candidate reference materials were determined as 716 mg kg⁻¹ and 59 mg SeMet kg⁻¹ with expanded uncertainties of 36 mg SeMet kg⁻¹ (k = 2) and 5 mg SeMet kg⁻¹ (k = 2), respectively. The development of these candidate reference materials serves as a valuable reference for diverse methods aiming to determine the value of organic selenium speciation in complex food substrates. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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18 pages, 15006 KiB

Open AccessArticle

Comparative Analysis of Amino Acid Profiles in Patients with Glioblastoma and Meningioma Using Liquid Chromatography Electrospray Ionization Tandem Mass Spectrometry (LC-ESI-MS/MS)

by Piotr Kośliński, Robert Pluskota, Marcin Koba, Zygmunt Siedlecki and Maciej Śniegocki

Molecules 2023, 28(23), 7699; https://doi.org/10.3390/molecules28237699 - 22 Nov 2023

Cited by 2 | Viewed by 1486

Abstract

Brain tumors account for 1% of all cancers diagnosed de novo. Due to the specificity of the anatomical area in which they grow, they can cause significant neurological disorders and lead to poor functional status and disability. Regardless of the results of biochemical markers of intracranial neoplasms, they are currently of no diagnostic significance. The aim of the study was to use LC-ESI-MS/MS in conjunction with multivariate statistical analyses to examine changes in amino acid metabolic profiles between patients with glioblastoma, meningioma, and a group of patients treated for osteoarthritis of the spine as a control group. Comparative analysis of amino acids between patients with glioblastoma, meningioma, and the control group allowed for the identification of statistically significant differences in the amino acid profile, including both exogenous and endogenous amino acids. The amino acids that showed statistically significant differences (lysine, histidine, α-aminoadipic acid, phenylalanine) were evaluated for diagnostic usefulness based on the ROC curve. The best results were obtained for phenylalanine. Classification trees were used to build a model allowing for the correct classification of patients into the study group (patients with glioblastoma multiforme) and the control group, in which cysteine turned out to be the most important amino acid in the decision-making algorithm. Our results indicate amino acids that may prove valuable, used alone or in combination, toward improving the diagnosis of patients with glioma and meningioma. To better assess the potential utility of these markers, their performance requires further validation in a larger cohort of samples. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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32 pages, 3115 KiB

Open AccessArticle

Two-Dimensional-PAGE Coupled with nLC-MS/MS-Based Identification of Differentially Expressed Proteins and Tumorigenic Pathways in MCF7 Breast Cancer Cells Transfected for JTB Protein Silencing

by Madhuri Jayathirtha, Taniya Jayaweera, Danielle Whitham, Isabelle Sullivan, Brîndușa Alina Petre, Costel C. Darie and Anca-Narcisa Neagu

Molecules 2023, 28(22), 7501; https://doi.org/10.3390/molecules28227501 - 9 Nov 2023

Viewed by 1790

Abstract

The identification of new cancer-associated genes/proteins, the characterization of their expression variation, the interactomics-based assessment of differentially expressed genes/proteins (DEGs/DEPs), and understanding the tumorigenic pathways and biological processes involved in BC genesis and progression are necessary and possible by the rapid and recent advances in bioinformatics and molecular profiling strategies. Taking into account the opinion of other authors, as well as based on our own team’s in vitro studies, we suggest that the human jumping translocation breakpoint (hJTB) protein might be considered as a tumor biomarker for BC and should be studied as a target for BC therapy. In this study, we identify DEPs, carcinogenic pathways, and biological processes associated with JTB silencing, using 2D-PAGE coupled with nano-liquid chromatography tandem mass spectrometry (nLC-MS/MS) proteomics applied to a MCF7 breast cancer cell line, for complementing and completing our previous results based on SDS-PAGE, as well as in-solution proteomics of MCF7 cells transfected for JTB downregulation. The functions of significant DEPs are analyzed using GSEA and KEGG analyses. Almost all DEPs exert pro-tumorigenic effects in the JTB^low condition, sustaining the tumor suppressive function of JTB. Thus, the identified DEPs are involved in several signaling and metabolic pathways that play pro-tumorigenic roles: EMT, ERK/MAPK, PI3K/AKT, Wnt/β-catenin, mTOR, C-MYC, NF-κB, IFN-γ and IFN-α responses, UPR, and glycolysis/gluconeogenesis. These pathways sustain cancer cell growth, adhesion, survival, proliferation, invasion, metastasis, resistance to apoptosis, tight junctions and cytoskeleton reorganization, the maintenance of stemness, metabolic reprogramming, survival in a hostile environment, and sustain a poor clinical outcome. In conclusion, JTB silencing might increase the neoplastic phenotype and behavior of the MCF7 BC cell line. The data is available via ProteomeXchange with the identifier PXD046265. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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16 pages, 3635 KiB

Open AccessArticle

Development of a Purity Certified Reference Material for Vinyl Acetate

by Chen He, Qin Gao, Changwen Ye, Guotao Yang, Pengfei Zhang, Rongchao Yang, Qing Zhang and Kang Ma

Molecules 2023, 28(17), 6245; https://doi.org/10.3390/molecules28176245 - 25 Aug 2023

Cited by 2 | Viewed by 1358

Abstract

Vinyl acetate is a restricted substance in food products. The quantification of the organic impurities in vinyl acetate is a major problem due to its activity, instability, and volatility. In this paper, while using the mass balance method to determine the purity of vinyl acetate, an improved method was established for the determination of the content of three impurities in vinyl acetate reference material, and the GC-FID peak area normalization for vinyl acetate was calibrated. The three trace organic impurities were identified by gas chromatography tandem high-resolution mass spectrometry to be methyl acetate, ethyl acetate, and vinyl propionate. The content and relative correction factors for the three organic impurities were measured. The purity of vinyl acetate determined by the mass balance method was 99.90% with an expanded uncertainty of 0.30%, and the total content of organic impurities was 0.08% with a relative correction factor of 1.23%. The vinyl acetate reference material has been approved as a national certified reference material in China as GBW (E) 062710. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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9 pages, 1112 KiB

Open AccessArticle

Determination of A1 and A2 β-Casein in Milk Using Characteristic Thermolytic Peptides via Liquid Chromatography-Mass Spectrometry

by Zeyang Liu, Susu Pan, Peize Wu, Ming Li and Dapeng Liang

Molecules 2023, 28(13), 5200; https://doi.org/10.3390/molecules28135200 - 4 Jul 2023

Cited by 4 | Viewed by 2796

Abstract

β-casein, a protein in milk and dairy products, has two main variant forms termed as A1 and A2. A1 β-casein may have adverse effects on humans. The fact that there is only one amino acid variation at the 67th position between A1 and A2 β-casein makes it difficult to distinguish between them. In this study, a novel method using characteristic thermolytic peptides is developed for the determination of A1 and A2 β-casein in milk. Firstly, caseins extracted from milk samples are thermolytic digested at 60 °C without any denaturing reagents required for unfolding proteins, which simplifies the sample pretreatment procedure. The characteristic thermolytic peptides (i.e., fragments 66–76 and 59–76 for A1 and A2 β-casein, respectively) selected to specifically distinguish A1 and A2 β-casein only have eleven or eighteen amino acid moieties. Compared with tryptic characteristic peptides with a length of 49 amino acid moieties, these shorter thermolytic characteristic peptides are more suitable for LC-MS analysis. This novel method, with the advantages of high specificity, high sensitivity, and high efficiency, was successfully applied for the analysis of six milk samples collected from a local supermarket. After further investigation, it is found that this method would contribute to the development of A2 dairy products for a company and the quality inspection of A2 dairy products for a government. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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11 pages, 1014 KiB

Open AccessArticle

Purity Assessment of Dinotefuran Using Mass Balance and Quantitative Nuclear Magnetic Resonance

by Xianjiang Li, Wei Zhang, Xiao Li, Shukun Zhou, Mengling Tu, Yunxiao Zhu and Hongmei Li

Molecules 2023, 28(9), 3884; https://doi.org/10.3390/molecules28093884 - 4 May 2023

Cited by 9 | Viewed by 1889

Abstract

Dinotefuran (DNT) belongs to the third-generation neonicotinoid pesticides, which are among the most common residuals in a variety of food commodities. To guarantee accurate quantification and traceability of results in food samples, certified reference materials (CRMs) are the indispensable benchmark. In this work, a DNT CRM was characterized and its purity was assessed by two independent methods, including mass balance (MB) and quantitative nuclear magnetic resonance spectroscopy (qNMR). The mass fraction of moisture was 0.33 mg/g, the inorganic impurity was 0.01 mg/g, and no detectable organic solvent was detected. Benzoic acid was chosen as the internal standard for qNMR. Its mass fraction was 997.9 mg/g and 992.9 mg/g by MB and qNMR, respectively. Eventually, the DNT CRM was assigned a mass fraction of 995 mg/g, with expanded uncertainty of 5 mg/g (k = 2). This CRM can be used to prepare calibrant solutions and is applicable to national routine monitoring of DNT residuals in agro-products and food. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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14 pages, 4549 KiB

Open AccessArticle

Lipid Mediators Metabolic Chaos of Asthmatic Mice Reversed by Rosmarinic Acid

by Tuo Qin, Xiaojuan Rong, Xiaohui Zhang, Lingfei Kong, Yutong Kang, Xuanlin Liu, Mengying Hu, Handong Liang and Cai Tie

Molecules 2023, 28(9), 3827; https://doi.org/10.3390/molecules28093827 - 30 Apr 2023

Cited by 1 | Viewed by 1883

Abstract

Background and objective: Asthma is a common chronic inflammatory disease of the airways with no known cure. Lipid mediators (LMs) are a kind of inflammatory signaling molecules which are believed to be involved in the development of asthma. Hyssopus cuspidatus Boriss. is a traditional Uyghur medicine, which is widely used in the treatment of asthma and other respiratory diseases. Extraction of Hyssopus cuspidatus Boriss. was reported to neutralize asthma symptoms. The purpose of the study was to investigate both the anti-inflammatory and immunoregulation properties of the Hyssopus cuspidatus Boriss. extract (SXCF) and its main active constituent, rosmarinic acid (RosA), in vivo. The effect of RosA, a major constituent of SXCF, was evaluated on an asthmatic model, with both anti-inflammatory and immunoregulation properties. Materials and methods: Anti-inflammatory effect of SXCF and RosA was assessed using OVA-induced asthma model mice by UPLC-MS/MS method. Results: Overall, RosA played a critical role in anti-asthma treatment. In total, 90% of LMs species that were significantly regulated by SXCF were covered. On the most important LMs associated with asthma, RosA equivalent induced similar effects as SXCF did. It is believed that some constituents in SXCF could neutralize RosA excessive impacts on LMs. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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14 pages, 2449 KiB

Open AccessArticle

Residue Levels and Dietary Intake Risk Assessments of 139 Pesticides in Agricultural Produce Using the m-PFC Method Based on SBA-15-C₁₈ with GC-MS/MS

by Yue Wang, Tingjie Huang, Tao Zhang, Xiaoping Ma, Guangshuo Zhou, Meiyao Chi, Xinjie Geng, Chunhao Yuan and Nan Zou

Molecules 2023, 28(6), 2480; https://doi.org/10.3390/molecules28062480 - 8 Mar 2023

Cited by 3 | Viewed by 1921

Abstract

A survey was designed to investigate the pesticide residues in agricultural produce and to estimate their potential intake risks to inhabitants. A total of 314 samples of nine types of fruits and vegetables were collected from the supermarkets and vegetable markets of Shandong Province (China) from October 2020 to February 2022. An accurate and reliable multi-residue method, based on GC-MS/MS detection, as well as the multiplug filtration cleanup method, based on SBA-15-C₁₈, was prepared by a solution chemical reaction. Additionally, an in situ co-condensation method was established for the quantification of 139 pesticide residues. Residues that contained no pesticides were detected in 66.5% of the 314 samples. Moreover, of the samples, 30.6% were at or below the MRLs, and 2.9% were above the MRLs. Residues of procymidone were found to be the one that most often exceeded the MRLs (1.3% of the samples). Tebuconazole was found most frequently in 22.0% of the samples analyzed. Consumer exposure to the 139 pesticides did not exceed 100% ADI and ARfD. This led to a consideration that these pesticide residues in the nine commodities may not raise the health risk of the consumers in the long and short term. The highest value of chronic dietary intake was obtained from spirodiclofen, which resulted in a 24.1% of ADI. Furthermore, the highest exposure levels in the short term were obtained from the consumption of leeks with procymidone (58.3% ARfD). Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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Review

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22 pages, 697 KiB

Open AccessReview

Recent Progress in Mass Spectrometry-Based Metabolomics in Major Depressive Disorder Research

by Mingxia Liu, Wen Ma, Yi He, Zuoli Sun and Jian Yang

Molecules 2023, 28(21), 7430; https://doi.org/10.3390/molecules28217430 - 4 Nov 2023

Cited by 1 | Viewed by 2963

Abstract

Major depressive disorder (MDD) is a serious mental illness with a heavy social burden, but its underlying molecular mechanisms remain unclear. Mass spectrometry (MS)-based metabolomics is providing new insights into the heterogeneous pathophysiology, diagnosis, treatment, and prognosis of MDD by revealing multi-parametric biomarker signatures at the metabolite level. In this comprehensive review, recent developments of MS-based metabolomics in MDD research are summarized from the perspective of analytical platforms (liquid chromatography-MS, gas chromatography-MS, supercritical fluid chromatography-MS, etc.), strategies (untargeted, targeted, and pseudotargeted metabolomics), key metabolite changes (monoamine neurotransmitters, amino acids, lipids, etc.), and antidepressant treatments (both western and traditional Chinese medicines). Depression sub-phenotypes, comorbid depression, and multi-omics approaches are also highlighted to stimulate further advances in MS-based metabolomics in the field of MDD research. Full article

(This article belongs to the Special Issue Mass Spectrometry for Biomedical and Food Analysis)

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