Chinese Journal of Analytical Chemistry最新文献

{"title":"Headspace-gas chromatography-mass spectrometry combined with network pharmacology to investigate the effects of different concoctions on the quality of Curcuma Longa Radix","authors":"Xiaoli ZHU , Zhuolin JIA , Ye ZHOU , Fuli HU , Jian LUO , Changhe HU , Lingying YU , Zhimin CHEN","doi":"10.1016/j.cjac.2025.100665","DOIUrl":"10.1016/j.cjac.2025.100665","url":null,"abstract":"<div><h3>Aim of the study</h3><div>To analyze the effects of different processing methods on the quality of <em>Curcuma Longa</em> Radix by using HS-GC-MS (Headspace-gas chromatography-mass spectrometry, HS-GC-MS) and Network Pharmacology and further validated by molecular docking and animal experiments.</div></div><div><h3>Materials and methods</h3><div>HS-GC-MS and multivariate statistical methods were used to analyze the differences between the chemical compositions of the different processed products. With the help of network pharmacology techniques, molecular docking and animal experimental validation, we investigated the molecular mechanism of different processing methods of <em>Curcuma Longa</em> Radix for the treatment of menstrual pain.</div></div><div><h3>Results</h3><div>A total of 74 compounds were identified from the samples of <em>Curcuma Longa</em> Radix with different processing methods, the fresh-cut processed products had the most ingredients, the traditional processed products had the least, and the components were reduced after vinegar burning. After differential component analysis, it was found that Tumerone, Eucalyptol and Curlone were the differential components of <em>Curcuma Longa</em> Radix under different processing methods. Molecular docking demonstrates good binding activity of key active ingredients to key targets. Experimental results show that integrated <em>Curcuma Longa</em> Radix processing has the best therapeutic effect.</div></div><div><h3>Conclusions</h3><div>The effects of different processing methods on <em>Curcuma Longa</em> Radix and were preliminarily studied, and the chemical composition of <em>Curcuma Longa</em> Radix and its mechanism of action in the treatment of menstrual pain were clarified;</div><div>Comparison of three processing methods for raw products: Compared with the fresh-cut processed, the traditional processed and the traditionally+freshly processed of <em>Curcuma Longa</em> Radix show a reduction in the variety of chemical components, which may be due to certain compounds undergoing changes in their active ingredients during the steaming process. Compared to the traditional processed method, more active ingredients are retained, suggesting that the traditionally+freshly processed is superior to the traditional method; Comparison of three processed methods for vinegar-processed products: The traditionally+freshly processed vinegar-roasted products retains the most types of components, while traditional processed vinegar-roasted products and fresh-cut processed vinegar-roasted products have slightly fewer, and the relative content of flavonoids in turmeric is highest in the combined traditional and fresh processed vinegar-roasted products; Comparison before and after vinegar-roasted processed under the same processed method shows that the types of components in vinegar-roasted processed products are reduced compared to raw products. Under different processing methods, the traditionally+f","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 4","pages":"Article 100665"},"PeriodicalIF":1.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147603102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational drug design of novel compounds from thymus vulgaris extract as promising candidates for lyme disease therapy: Targeting the OpsC protein through structure-based approaches","authors":"Muhammad NAVEED ,&nbsp;Imran ALI ,&nbsp;Ayesha SALEEM ,&nbsp;Zeerwah RAJPOOT ,&nbsp;Mahnoor FATIMA ,&nbsp;Ayaz Ali KHAN ,&nbsp;Ammena Y. BINSALEH ,&nbsp;Rania Ali El Hadi MOHAMED ,&nbsp;Nawal AL-HOSHANI ,&nbsp;Manal F. ELKHADRAGY","doi":"10.1016/j.cjac.2025.100664","DOIUrl":"10.1016/j.cjac.2025.100664","url":null,"abstract":"<div><div>Lyme disease, caused by <em>Borrelia burgdorferi,</em> is a tick-borne disease with cases over 40,000 in the US each year. This study explores the potential of using phenolics and flavonoids derived from the <em>Thymus vulgaris</em> plant against the OspC protein of Lyme disease. High-performance liquid chromatography (HPLC) analysis of chloroform and n-Hexane extracts of <em>T. vulgaris</em> shows the presence of significant concentrations of phenolic and flavonoid compounds, including gallic acid, caffeic acid, vanillin acid, synaptic acid, quercetin, myricetin, and kaempferol. Quantitative analysis confirmed the presence of these compounds with total phenolic content (TPC) and total flavonoid content (TFC) values of 80.49 ± 0.38 and 68.9 ± 0.7 of chloroform extract. Furthermore, homology modeling of the OspC protein using SWISS-MODEL was done and validation through Ramachandran plot analysis demonstrate the stability of the protein structure, with 92.4% of amino acids residing within allowed regions. Molecular docking analysis is performed through Pyrx to assess the binding affinity of phenolic and flavonoid compounds against OspC protein. The results highlight that gallic acid exhibits strong binding affinity with a score of –7.4 and favorable ADME properties, including a LogP value of 3.8, no violation of Lipinski's rule, and high-water solubility. The molecular dynamic simulation further confirms the stability of the protein, with an Eigenvalue of 2.154173e–04. The findings suggest that gallic acid exhibits strong binding affinity and favorable pharmacokinetic properties, offering a novel, plant-based natural approach for developing new Lyme disease therapeutics. Further investigations and in vivo studies are warranted to validate these findings and explore the development of novel drug candidates for the treatment of Lyme disease.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 4","pages":"Article 100664"},"PeriodicalIF":1.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147603062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeted isolation of glycyrrhizic acid from the phloem of Glycyrrhiza glabra via macroporous resin","authors":"Xuebin LI,&nbsp;Liwei ZHAO,&nbsp;Qingqi FENG,&nbsp;Jianlong MA","doi":"10.1016/j.cjac.2026.100701","DOIUrl":"10.1016/j.cjac.2026.100701","url":null,"abstract":"<div><div>Glycyrrhizic acid (GA), the primary bioactive triterpenoid saponin in <em>Glycyrrhiza glabra</em> (licorice), is widely utilized in pharmaceutical formulations. Conventional extraction methods utilizing whole licorice slices is often inefficient due to complex matrix interference from the xylem and periderm. Initial analysis revealed that the distribution of GA is uneven, with phloem tissue serving as the primary storage site (accounting for 56.82% of the total content) compared to xylem and periderm. Consequently, phloem-specific extraction was adopted to minimize matrix interference. By selectively using phloem tissue as the feedstock, we minimized the initial load of lignin and pigments. Subsequently, five macroporous adsorption resins were screened for purification, with HPD-400 exhibiting superior adsorption capacity (37.35 mg/g at 25 °C) and adsorption kinetics. Optimization experiments indicated that adsorption was maximized at pH 2.0, driven by hydrophobic interactions with the undissociated GA molecules. Furthermore, a stability-preserving gradient elution protocol using neutral ethanol (30% wash/70% accumulate) was developed to avoid the hydrolysis and isomerization risks associated with alkaline modifiers. Under these optimized conditions, the phloem-derived GA was purified to 82.53% ± 2.64%. This study demonstrates that targeted phloem extraction combined with resin chromatography offers a streamlined for producing high-purity GA.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 4","pages":"Article 100701"},"PeriodicalIF":1.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147381495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-omics analysis of the molecular mechanisms underlying the influence of gut microbiota on pharmacokinetics of cyclosporine A via P- glycoprotein","authors":"Jinping ZHOU,&nbsp;Rui ZHANG,&nbsp;Pengpeng GUO,&nbsp;Peixia LI,&nbsp;Dianwen YU,&nbsp;Yani LIU ,&nbsp;Shaojun SHI","doi":"10.1016/j.cjac.2025.100651","DOIUrl":"10.1016/j.cjac.2025.100651","url":null,"abstract":"<div><div>In our previous study, we demonstrated that gut microbiota significantly influenced the expression of P-glycoprotein (P-gp), thereby modulating the pharmacokinetics of cyclosporine A (CSA). Building upon this, the current study aimed to further elucidate the molecular mechanisms through which gut microbiota regulates host pharmacokinetics using a multi-omics approach. untargeted metabolomics with database identification and transcriptomic analyses revealed that gut microbiota intervention notably altered several host metabolic pathways, including glycerophospholipid metabolism, triglyceride metabolism, and cysteine and methionine metabolism. KEGG pathway enrichment analysis of differentially expressed metabolites and GO pathway enrichment analysis of differentially expressed genes revealed a significant enrichment in the synthesis and modification of bile acids. In the ABT group, levels of lithocholic acid (LCA), deoxycholic acid (DCA), and hyodeoxycholic acid (HDCA) decreased by 86.88%, 98.82%, and 98.28%, respectively, compared to the CON group, and by 87.36%, 98.68%, and 98.24%, respectively, compared to the FMT group. Moreover, in the ABT group, hepatic P-gp and caveolin-1 (Cav-1) expression decreased by 44% and 54%, respectively, while intestinal P-gp and Cav-1 expression reduced by 47% and 80.2% compared to the CON group. FMT administration largely reversed these trends. Overall, our findings suggest that gut microbiota influences lipid and bile acid metabolism, which in turn affects the expression of P-gp and regulates CSA pharmacokinetics.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100651"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fluorescence sensor for rapid identification of naproxen enantiomers using carbon quantum dot cyclodextrin complex and its application in the field of biological imaging","authors":"Xia LU ,&nbsp;Xia BIAN ,&nbsp;Zhefeng FAN","doi":"10.1016/j.cjac.2025.100681","DOIUrl":"10.1016/j.cjac.2025.100681","url":null,"abstract":"<div><div>A novel fluorescent nanoprobe based on β-cyclodextrin-functionalized carbon quantum dots (β-CD-CQDs) was developed for the rapid recognition and enantioselective quantification of naproxen (NAP) enantiomers in aqueous environments. Leveraging the unique blue fluorescence of β-CD-CQDs and the host-guest inclusion capability of β-CD, a photoinduced electron transfer (PET) mechanism was established using methylene blue (MB) as an electron acceptor. Upon competitive displacement of MB by NAP enantiomers, differential fluorescence recovery was observed, with the (<em>S</em>)-enantiomer exhibiting approximately twofold higher restoration efficiency than the (<em>R</em>)-form, enabling clear chiral discrimination. The sensor demonstrated a broad linear detection range (0.5–380 µM) and low limits of detection (0.10 µM for S-NAP; 0.18 µM for R-NAP), with excellent selectivity and anti-interference performance in complex matrices. Furthermore, the β-CD-CQDs nanoprobe was successfully applied to confocal fluorescence imaging in HeLa cells and zebrafish embryos/larvae, achieving in situ enantioselective detection of NAP enantiomers in living systems. This work presents a simple, eco-friendly, and sensitive platform for the on-site monitoring and risk assessment of chiral pollutants in environmental waters and biological systems.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100681"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Elucidating the molecular mechanisms of PFOS-induced obesity using network toxicology and molecular docking","authors":"Yixian HE ,&nbsp;Jing SUN ,&nbsp;Yixuan XIE ,&nbsp;Yifan LU ,&nbsp;Wei WEI ,&nbsp;Hao CHEN ,&nbsp;Xiqiao ZHOU","doi":"10.1016/j.cjac.2025.100647","DOIUrl":"10.1016/j.cjac.2025.100647","url":null,"abstract":"<div><div>Obesity has emerged as a global public health crisis, with its prevalence escalating at an alarming rate. While genetic and lifestyle factors are well-established contributors, emerging evidence implicates environmental exposures, particularly endocrine-disrupting chemicals (EDCs), in the pathogenesis of obesity. Among these, perfluorooctanesulfonic acid (PFOS), a persistent organic pollutant, has garnered significant attention due to its ubiquitous presence in the environment and bio-accumulative properties. This study employs network toxicology to investigate the molecular mechanisms underlying obesity associated with EDCs using PFOS exposure as a case study. Through an integrative analysis of the CHEMBL, STITCH, GeneCards, and OMIM databases, we identified 92 overlapping molecular targets associated with both PFOS exposure and obesity. Subsequent rigorous screening using the STRING platform and Cytoscape software revealed 10 core targets, including FASN, SCD, ACSL1, CD36, and FABP1. Functional enrichment analysis via Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway assessments demonstrated that these core targets are predominantly involved in the PPAR signaling pathway, metabolic pathways, fatty acid metabolism, biosynthesis of unsaturated fatty acids, fat digestion and absorption, GABAergic synapse, and lysosomal activity. Molecular docking simulations performed with AutoDock software further validated stable binding interactions between PFOS and these key targets. By elucidating these mechanistic insights, our study offers a theoretical foundation for understanding the role of PFOS in obesity pathogenesis. These findings not only enhance our comprehension of the molecular underpinnings of EDC-induced obesity but also pave the way for the development of early intervention strategies, improved health risk assessments, and targeted therapeutic approaches.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100647"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive studies on the regulation of non-small cell lung cancer by Zanthoxyli Pericarpium: Insights from network pharmacology and molecular docking","authors":"Murong YANG ,&nbsp;Qing SU ,&nbsp;Yang SHEN","doi":"10.1016/j.cjac.2025.100639","DOIUrl":"10.1016/j.cjac.2025.100639","url":null,"abstract":"<div><h3>Objectives</h3><div><em>Zanthoxyli Pericarpium</em> (ZP) is a traditionally cultivated Chinese medicinal herb that also serves as a common dietary seasoning. In the theoretical system of traditional Chinese medicine (TCM), ZP is documented to exert effects of warming the interior to dispel cold, eliminating parasites for detoxification, and alleviating itching. Notably, in clinical practice, ZP has demonstrated distinct therapeutic potential in the management of lung diseases. However, the molecular mechanisms by which ZP regulates non-small cell lung cancer (NSCLC) remain insufficiently elucidated.</div></div><div><h3>Methods</h3><div>In this study, a comprehensive network pharmacology approach was adopted to identify potential active components of ZP with modulatory effects on NSCLC. Furthermore, molecular docking was conducted to assess the binding stability between the screened active components and key therapeutic targets.</div></div><div><h3>Results</h3><div>Through database screening, 4 candidate active components of ZP and 3635 NSCLC-associated disease targets were identified. Subsequently, molecular docking simulations were performed to investigate the binding interactions between 4 key components (Kokusaginin, Quercetin, Skimmianin, and Diosmetin) and 3 key targets (AKT1, EGFR, and HSP90AA1), with results confirming stable binding. Notably, the complexes formed by AKT1-Quercetin, AKT1-Diosmetin, EGFR-Quercetin, and EGFR-Diosmetin showed remarkably high binding stability.</div></div><div><h3>Conclusions</h3><div>Quercetin and diosmetin may play critical roles in the regulation of NSCLC by ZP, while AKT1, EGFR, and HSP90AA1 are likely to be the key targets mediating the therapeutic effect of ZP in NSCLC management. These findings provide a theoretical basis for further exploring the clinical application of ZP in NSCLC treatment.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100639"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Decoding the molecular mechanism of Huoluoxiaoling pill in the treatment of osteoarthritis: A study based on bioinformatics and Mendelian randomization","authors":"Yanxin LI ,&nbsp;Yan WANG ,&nbsp;Qiyu WANG ,&nbsp;Xiaotian FENG ,&nbsp;Hongwei CUI ,&nbsp;Benchao DONG ,&nbsp;Peichuan YANG ,&nbsp;Xinlong MA ,&nbsp;Jianxiong MA","doi":"10.1016/j.cjac.2025.100649","DOIUrl":"10.1016/j.cjac.2025.100649","url":null,"abstract":"<div><h3>Objective</h3><div>Osteoarthritis is a severely debilitating orthopedic disease that causes physical pain and is costly to patients. Traditional Chinese medicine is effective in treating osteoarthritis, particularly the classic formula, Huoluoxiaoling pill. Bioinformatics techniques and Mendelian randomization were used to explore the mechanism of the Huoluoxiaoling pill in treating osteoarthritis.</div></div><div><h3>Methods</h3><div>Clustering analysis of herbal compounds was conducted through network pharmacology to identify potential bioactive targets. The osteoarthritis genes were obtained via differential expression analysis of the GSE55235 dataset. Crucial targets were selected using weighted gene co-expression network analysis and molecular complex detection analysis. Immune infiltration analysis revealed immune cells associated with crucial targets. Single-cell transcriptome sequencing analysis of the GSE176308 dataset was used to analyze cellular heterogeneity and identify different cellular subpopulations. The core genes were selected from crucial genes based on the results of receiver characterization curve analysis and Mendelian randomization analysis. In the end, the core targets were validated by molecular docking and molecular dynamics simulations.</div></div><div><h3>Results</h3><div>A total of 245 drug targets and 716 disease-related genes were acquired. Then, 23 crucial genes were obtained through further analysis. Immune infiltration analysis demonstrated significant associations between CXCL10 and M1 macrophages. Single-cell transcriptome sequencing analysis identified 3 cell types associated with the Huoluoxiaoling pill, including chondrocytes, macrophages, and fibroblasts. Core genes identified included CXCL8, CXCL10, and CCL2. Lastly, molecular docking and molecular dynamics simulations confirmed that “stigmasterol-TNF signaling pathway-CXCL10-macrophage” may be the main pathway of action of the Huoluoxiaoling pill.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100649"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of lateral flow immunoassay strip for salicylic acid detection in human plasma","authors":"Yihui HUA ,&nbsp;Jialin HU ,&nbsp;Xinxin XU ,&nbsp;Chuanlai XU ,&nbsp;Guo-Qin JIANG","doi":"10.1016/j.cjac.2025.100656","DOIUrl":"10.1016/j.cjac.2025.100656","url":null,"abstract":"<div><div>Salicylic acid (SA), the primary active metabolite of aspirin, is widely used in clinical practice for its antipyretic and analgesic effects. However, excessive use can cause poisoning, increase the body’s metabolic burden and potentially become life-threatening. To overcome the limitations of current detection methods—such as complex and time-consuming procedures, reliance on sophisticated instruments, and the need for trained operators—this study developed a rapid, on-site alternative. A highly specific monoclonal antibody against SA was produced using 5-aminosalicylic acid as a hapten, exhibiting high affinity with an IC₅₀ of 198.59 ng/mL. Based on this antibody, a lateral flow immunoassay strip was established, offering a visual detection limit of 50 ng/mL and a cut-off value of 1000 ng/mL for semi-quantitative analysis. Meanwhile, the results obtained from SA determination using strips showed good consistency with indirect competitive enzyme-linked immunosorbent assay, with recovery rates ranging from 97.28% to 105.81%. This strip provides a simple, efficient tool for rapid screening of SA poisoning at point-of-care settings, including emergency departments and primary healthcare facilities, demonstrating strong potential for practical use.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100656"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revisiting fatty acid fragmentation: New insights into structural identification by high-resolution and multi-stage mass spectrometry","authors":"Yufan WANG ,&nbsp;Jianya ZHAO ,&nbsp;Ying LU ,&nbsp;Chunhua WAN ,&nbsp;Weibing ZHANG ,&nbsp;Shuang ZHANG ,&nbsp;Xu LI","doi":"10.1016/j.cjac.2025.100638","DOIUrl":"10.1016/j.cjac.2025.100638","url":null,"abstract":"<div><div>High-resolution, multi-stage mass spectrometry data acquired at multiple collision energies for 41 fatty acids were obtained from the mzCloud database, and their fragmentation patterns were reanalyzed. Characteristic fragment ions, including [(M-H)-2H]⁻, [(M-H)-H₂O]⁻, [(M-H)-H₂O-2H]⁻, [(M-H)-2H₂O]⁻, and [(M-H)-2H₂O-2H]⁻ in MS² spectra, as well as [(M-H-H₂O)-2H]⁻, [(M-H-H₂O)-H₂O]⁻, and [(M-H-H₂O)-H₂O-2H]⁻ in MS³ spectra, were identified as diagnostic markers for carboxylic acid groups. A novel structural configuration was proposed for the [(M-H)-H₂O]⁻, in which the C<img>C double bond between C-2 and C-3 forms a conjugated system with the carbonyl (C<img>O) group. A new parameter, characteristic collision energy, was introduced and utilized to discriminate fatty acids with various chain lengths and unsaturation degrees. It also demonstrated potential for distinguishing isomers with different double-bond positions. This work enhances the interpretability of fatty acid mass spectral data and facilitates more confident structural determination.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100638"},"PeriodicalIF":1.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}