Metabolomics最新文献

{"title":"Paired metabolomics and volatilomics provides insight into transient high light stress response mechanisms of the coral Montipora mollis.","authors":"Natasha Bartels, Jennifer L Matthews, Caitlin A Lawson, Malcolm Possell, David J Hughes, Jean-Baptiste Raina, David J Suggett","doi":"10.1007/s11306-024-02136-9","DOIUrl":"10.1007/s11306-024-02136-9","url":null,"abstract":"<p><p>The coral holobiont is underpinned by complex metabolic exchanges between different symbiotic partners, which are impacted by environmental stressors. The chemical diversity of the compounds produced by the holobiont is high and includes primary and secondary metabolites, as well as volatiles. However, metabolites and volatiles have only been characterised in isolation so far. Here, we applied a paired metabolomic-volatilomic approach to characterise holistically the chemical response of the holobiont under stress. Montipora mollis fragments were subjected to high-light stress (8-fold higher than the controls) for 30 min. Photosystem II (PSII) photochemical efficiency values were 7-fold higher in control versus treatment corals immediately following high-light exposure, but returned to pre-stress levels after 30 min of recovery. Under high-light stress, we identified an increase in carbohydrates (> 5-fold increase in arabinose and fructose) and saturated fatty acids (7-fold increase in myristic and oleic acid), together with a decrease in fatty acid derivatives in both metabolites and volatiles (e.g., 80% decrease in oleamide and nonanal), and other antioxidants (~ 85% decrease in sorbitol and galactitol). These changes suggest short-term light stress induces oxidative stress. Correlation analysis between volatiles and metabolites identified positive links between sorbitol, galactitol, six other metabolites and 11 volatiles, with four of these compounds previously identified as antioxidants. This suggests that these 19 compounds may be related and share similar functions. Taken together, our findings demonstrate how paired metabolomics-volatilomics may illuminate broader metabolic shifts occurring under stress and identify linkages between uncharacterised compounds to putatively determine their functions.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11182861/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141419721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lipidomic signatures in patients with early-onset and late-onset Preeclampsia.","authors":"Yu Huang, Qiaoqiao Sun, Beibei Zhou, Yiqun Peng, Jingyun Li, Chunyan Li, Qing Xia, Li Meng, Chunjian Shan, Wei Long","doi":"10.1007/s11306-024-02134-x","DOIUrl":"10.1007/s11306-024-02134-x","url":null,"abstract":"<p><strong>Background: </strong>Preeclampsia is a pregnancy-specific clinical syndrome and can be subdivided into early-onset preeclampsia (EOPE) and late-onset preeclampsia (LOPE) according to the gestational age of delivery. Patients with preeclampsia have aberrant lipid metabolism. This study aims to compare serum lipid profiles of normal pregnant women with EOPE or LOPE and screening potential biomarkers to diagnose EOPE or LOPE.</p><p><strong>Methods: </strong>Twenty normal pregnant controls (NC), 19 EOPE, and 19 LOPE were recruited in this study. Untargeted lipidomics based on ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was used to compare their serum lipid profiles.</p><p><strong>Results: </strong>The lipid metabolism profiles significantly differ among the NC, EOPE, and LOPE. Compared to the NC, there were 256 and 275 distinct lipids in the EOPE and LOPE, respectively. Furthermore, there were 42 different lipids between the LOPE and EOPE, of which eight were significantly associated with fetal birth weight and maternal urine protein. The five lipids that both differed in the EOPE and LOPE were DGTS (16:3/16:3), LPC (20:3), LPC (22:6), LPE (22:6), PC (18:5e/4:0), and a combination of them were a potential biomarker for predicting EOPE or LOPE. The receiver operating characteristic analysis revealed that the diagnostic power of the combination for distinguishing the EOPE from the NC and for distinguishing the LOPE from the NC can reach 1.000 and 0.992, respectively. The association between the lipid modules and clinical characteristics of EOPE and LOPE was investigated by the weighted gene co-expression network analysis (WGCNA). The results demonstrated that the main different metabolism pathway between the EOPE and LOPE was enriched in glycerophospholipid metabolism.</p><p><strong>Conclusions: </strong>Lipid metabolism disorders may be a potential mechanism of the pathogenesis of preeclampsia. Lipid metabolites have the potential to serve as biomarkers in patients with EOPE or LOPE. Furthermore, lipid metabolites correlate with clinical severity indicators for patients with EOPE and LOPE, including fetal birth weight and maternal urine protein levels.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11180640/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141327624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The 2024 Metabolomics publication awards.","authors":"Royston Goodacre","doi":"10.1007/s11306-024-02132-z","DOIUrl":"https://doi.org/10.1007/s11306-024-02132-z","url":null,"abstract":"","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141301058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charting the Cannabis plant chemical space with computational metabolomics","authors":"Akhona Myoli, Mpho Choene, Abidemi Paul Kappo, Ntakadzeni Edwin Madala, Justin J. J. van der Hooft, Fidele Tugizimana","doi":"10.1007/s11306-024-02125-y","DOIUrl":"https://doi.org/10.1007/s11306-024-02125-y","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Introduction</h3><p>The chemical classification of <i>Cannabis</i> is typically confined to the cannabinoid content, whilst <i>Cannabis</i> encompasses diverse chemical classes that vary in abundance among all its varieties. Hence, neglecting other chemical classes within <i>Cannabis</i> strains results in a restricted and biased comprehension of elements that may contribute to chemical intricacy and the resultant medicinal qualities of the plant.</p><h3 data-test=\"abstract-sub-heading\">Objectives</h3><p>Thus, herein, we report a computational metabolomics study to elucidate the <i>Cannabis</i> metabolic map beyond the cannabinoids.</p><h3 data-test=\"abstract-sub-heading\">Methods</h3><p>Mass spectrometry-based computational tools were used to mine and evaluate the methanolic leaf and flower extracts of two <i>Cannabis</i> cultivars: Amnesia haze (AMNH) and Royal dutch cheese (RDC).</p><h3 data-test=\"abstract-sub-heading\">Results</h3><p>The results revealed the presence of different chemical compound classes including cannabinoids, but extending it to flavonoids and phospholipids at varying distributions across the cultivar plant tissues, where the phenylpropnoid superclass was more abundant in the leaves than in the flowers. Therefore, the two cultivars were differentiated based on the overall chemical content of their plant tissues where AMNH was observed to be more dominant in the flavonoid content while RDC was more dominant in the lipid-like molecules. Additionally, in silico molecular docking studies in combination with biological assay studies indicated the potentially differing anti-cancer properties of the two cultivars resulting from the elucidated chemical profiles.</p><h3 data-test=\"abstract-sub-heading\">Conclusion</h3><p>These findings highlight distinctive chemical profiles beyond cannabinoids in <i>Cannabis</i> strains. This novel mapping of the metabolomic landscape of <i>Cannabis</i> provides actionable insights into plant biochemistry and justifies selecting certain varieties for medicinal use.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141149066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metabolic flexibility associated with flight time among combat pilots of the Brazilian air force","authors":"Alanny Cristine dos Santos Pinheiro, Grace Barros de Sá, Roberta Verissimo França de Oliveira, Cristiane Matsuura, Eliete Bouskela, Paulo Farinatti, Gilson Costa dos Santos Junior","doi":"10.1007/s11306-024-02124-z","DOIUrl":"https://doi.org/10.1007/s11306-024-02124-z","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Introduction</h3><p>Fighter pilots must support the effects of many stressors, including physical and psychological exertion, circadian disturbance, jet lag, and environmental stress. Despite the rigorous selection of military pilots, those factors predispose to failures in physiological compensatory mechanisms and metabolic flexibility.</p><h3 data-test=\"abstract-sub-heading\">Objectives</h3><p>We compared through NMR-based metabolomics the metabolic profile of Brazilian F5 fighter pilots with different flight experiences <i>vs.</i> the control group of non-pilots. We hypothesized that combat pilots have metabolic flexibility associated with combat flight time.</p><h3 data-test=\"abstract-sub-heading\">Methods</h3><p>We evaluated for the first time 34 Brazilian fighter pilots from Santa Cruz Air Base (Rio de Janeiro, RJ) allocated into three groups: pilots with lower total accumulated flight experience &lt; 1,100 h (PC1, n = 7); pilots with higher total accumulated flight experience ≥ 1,100 h (PC2, n = 6); military non-pilots (CONT, n = 21). Data collection included anthropometric measurements, total blood count, lipidogram, markers of oxidative stress, and serum NMR-based metabolomics.</p><h3 data-test=\"abstract-sub-heading\">Results</h3><p>In comparison with controls (<i>p</i> &lt; 0.05), pilots exhibited decreased levels of white blood cells (−13%), neutrophils (−15%), lymphocytes (−20%), alfa-glucose (−13%), lactate (−26%), glutamine (−11%), histidine (−20%), and tyrosine (−11%), but higher isobutyrate (+ 10%) concentrations. Significant correlations were found between lactate <i>vs.</i> amino acids in CONT (r = 0.55–0.68, <i>p</i> &lt; 0.001), and <i>vs.</i> glutamine in PC2 (r = 0.94, <i>p</i> = 0.01).</p><h3 data-test=\"abstract-sub-heading\">Conclusion</h3><p>Fighter pilots with lower experience showed a dysregulation in immune-metabolic function in comparison with controls, which seemed to be counteracted by the accumulation of flight hours. Those findings might have implications for the health preservation and operational training of fighter pilots.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.6,"publicationDate":"2024-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141149065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A specific diagnostic metabolome signature in adult IgA vasculitis.","authors":"Alexandre Boissais, Hélène Blasco, Patrick Emond, Antoine Lefèvre, Adrien Bigot, Yanis Ramdani, Nicole Ferreira Maldent, Denis Mulleman, Evangéline Pillebout, François Maillot, Alexandra Audemard-Verger","doi":"10.1007/s11306-024-02107-0","DOIUrl":"10.1007/s11306-024-02107-0","url":null,"abstract":"<p><strong>Introduction: </strong>IgA vasculitis diagnosis relies primarily on clinical features and is confirmed by pathological findings. To date, there is no reliable noninvasive diagnostic biomarker.</p><p><strong>Objective: </strong>We aimed to explore the baseline serum metabolome of adult patients with IgA vasculitis to identify potential diagnostic biomarkers.</p><p><strong>Methods: </strong>We performed a study comparing the serum metabolome of patients with IgA vasculitis to that of patients with inflammatory condition, namely spondyloarthritis. Serum analyses were performed by high-performance liquid chromatography-mass spectrometry.</p><p><strong>Results: </strong>Fifty-five patients with IgA vasculitis and 77 controls with spondyloarthritis (age- and sex-matched) were included in this study. The median age of IgA vasculitis patients was 53 years. Two-thirds of patients were female (n = 32). At the time of vasculitis diagnosis, 100% of patients had skin involvement and 69% presented with glomerulonephritis (n = 38). Joint and digestive involvement were observed in 56% (n = 31) and 42% (n = 23) of patients. Four discriminative metabolites between the two groups were identified: 1-methyladenosine, L-glutamic acid, serotonin, and thymidine. The multivariate model built from the serum metabolomes of patients with IgA vasculitis and spondyloarthritis revealed an accuracy > 90%. As this model was significant according to the permutation test (p < 0.01), independent validation showed an excellent predictive value of the test set: sensitivity 98%; specificity 98%, positive predictive value 97% and negative predictive value 98%.</p><p><strong>Conclusion: </strong>To our knowledge, this study is the first to use the metabolomic approach for diagnostic purposes in adult IgA vasculitis, highlighting a specific diagnostic metabolome signature.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11126474/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141088034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Workshop report - interdisciplinary metabolomic epidemiology: the pathway to clinical translation.","authors":"Krista A Zanetti, Lining Guo, Deeba Husain, Rachel S Kelly, Jessica Lasky-Su, David Broadhurst, Craig E Wheelock","doi":"10.1007/s11306-024-02111-4","DOIUrl":"10.1007/s11306-024-02111-4","url":null,"abstract":"<p><p>Metabolomic epidemiology studies are complex and require a broad array of domain expertise. Although many metabolite-phenotype associations have been identified; to date, few findings have been translated to the clinic. Bridging this gap requires understanding of both the underlying biology of these associations and their potential clinical implications, necessitating an interdisciplinary team approach. To address this need in metabolomic epidemiology, a workshop was held at Metabolomics 2023 in Niagara Falls, Ontario, Canada that highlighted the domain expertise needed to effectively conduct these studies -- biochemistry, clinical science, epidemiology, and assay development for biomarker validation -- and emphasized the role of interdisciplinary teams to move findings towards clinical translation.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11108898/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141076240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lipidomics random forest algorithm of seminal plasma is a promising method for enhancing the diagnosis of necrozoospermia.","authors":"Tianqin Deng, Wanxue Wang, Zhihong Fu, Yuli Xie, Yonghong Zhou, Jiangbo Pu, Kexin Chen, Bing Yao, Xuemei Li, Jilong Yao","doi":"10.1007/s11306-024-02118-x","DOIUrl":"10.1007/s11306-024-02118-x","url":null,"abstract":"<p><strong>Background: </strong>Despite the clear clinical diagnostic criteria for necrozoospermia in andrology, the fundamental mechanisms underlying it remain elusive. This study aims to profile the lipid composition in seminal plasma systematically and to ascertain the potential of lipid biomarkers in the accurate diagnosis of necrozoospermia. It also evaluates the efficacy of a lipidomics-based random forest algorithm model in identifying necrozoospermia.</p><p><strong>Methods: </strong>Seminal plasma samples were collected from patients diagnosed with necrozoospermia (n = 28) and normozoospermia (n = 28). Liquid chromatography-mass spectrometry (LC-MS) was used to perform lipidomic analysis and identify the underlying biomarkers. A lipid functional enrichment analysis was conducted using the LION lipid ontology database. The top 100 differentially significant lipids were subjected to lipid biomarker examination through random forest machine learning model.</p><p><strong>Results: </strong>Lipidomic analysis identified 46 lipid classes comprising 1267 lipid metabolites in seminal plasma. The top five enriched lipid functions as follows: fatty acid (FA) with ≤ 18 carbons, FA with 16-18 carbons, monounsaturated FA, FA with 18 carbons, and FA with 16 carbons. The top 100 differentially significant lipids were subjected to machine learning analysis and identified 20 feature lipids. The random forest model identified lipids with an area under the curve > 0.8, including LPE(20:4) and TG(4:0_14:1_16:0).</p><p><strong>Conclusions: </strong>LPE(20:4) and TG(4:0_14:1_16:0), were identified as differential lipids for necrozoospermia. Seminal plasma lipidomic analysis could provide valuable biochemical information for the diagnosis of necrozoospermia, and its combination with conventional sperm analysis may improve the accuracy and reliability of the diagnosis.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11108888/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141076236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMR and LC-MS-based metabolomics to investigate the efficacy of a commercial bio stimulant for the treatment of wheat (Triticum aestivum).","authors":"Kamar Hamade, Ophelie Fliniaux, Jean-Xavier Fontaine, Roland Molinié, Laurent Petit, David Mathiron, Vivien Sarazin, Francois Mesnard","doi":"10.1007/s11306-024-02131-0","DOIUrl":"10.1007/s11306-024-02131-0","url":null,"abstract":"<p><strong>Introduction: </strong>Bio stimulants are substances and/or microorganisms that are used to improve plant growth and crop yields by modulating physiological processes and metabolism of plants. While research has primarily focused on the broad effects of bio stimulants in crops, understanding their cellular and molecular influences in plants, using metabolomic analysis, could elucidate their effectiveness and offer possibilities for fine-tuning their application. One such bio stimulant containing galacturonic acid as elicitor is used in agriculture to improve wheat vigor and strengthen resistance to lodging.</p><p><strong>Objective: </strong>However, whether a metabolic response is evolved by plants treated with this bio stimulant and the manner in which the latter might regulate plant metabolism have not been studied.</p><p><strong>Method: </strong>Therefore, the present study used ¹H-NMR and LC-MS to assess changes in primary and secondary metabolites in the roots, stems, and leaves of wheat (Triticum aestivum) treated with the bio stimulant. Orthogonal partial least squares discriminant analysis effectively distinguished between treated and control samples, confirming a metabolic response to treatment in the roots, stems, and leaves of wheat.</p><p><strong>Results: </strong>Fold-change analysis indicated that treatment with the bio stimulation solution appeared to increase the levels of hydroxycinnamic acid amides, lignin, and flavonoid metabolism in different plant parts, potentially promoting root growth, implantation, and developmental cell wall maturation and lignification.</p><p><strong>Conclusion: </strong>These results demonstrate how non-targeted metabolomic approaches can be utilized to investigate and monitor the effects of new agroecological solutions based on systemic responses.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11108958/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141076238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identifying potential breath biomarkers for early diagnosis of papillary thyroid cancer based on solid-phase microextraction gas chromatography-high resolution mass spectrometry with metabolomics.","authors":"Lan Li, Xinxin Wen, Xian Li, Yaqi Yan, Jiayu Wang, Xuyang Zhao, Yonghui Tian, Rui Ling, Yixiang Duan","doi":"10.1007/s11306-024-02119-w","DOIUrl":"10.1007/s11306-024-02119-w","url":null,"abstract":"<p><strong>Introduction: </strong>Thyroid cancer incidence rate has increased substantially worldwide in recent years. Fine needle aspiration biopsy (FNAB) is currently the golden standard of thyroid cancer diagnosis, which however, is invasive and costly. In contrast, breath analysis is a non-invasive, safe and simple sampling method combined with a promising metabolomics approach, which is suitable for early cancer diagnosis in high volume population.</p><p><strong>Objectives: </strong>This study aims to achieve a more comprehensive and definitive exhaled breath metabolism profile in papillary thyroid cancer patients (PTCs).</p><p><strong>Methods: </strong>We studied both end-tidal and mixed expiratory breath, solid-phase microextraction gas chromatography coupled with high resolution mass spectrometry (SPME-GC-HRMS) was used to analyze the breath samples. Multivariate combined univariate analysis was applied to identify potential breath biomarkers.</p><p><strong>Results: </strong>The biomarkers identified in end-tidal and mixed expiratory breath mainly included alkanes, olefins, enols, enones, esters, aromatic compounds, and fluorine and chlorine containing organic compounds. The area under the curve (AUC) values of combined biomarkers were 0.974 (sensitivity: 96.1%, specificity: 90.2%) and 0.909 (sensitivity: 98.0%, specificity: 74.5%), respectively, for the end-tidal and mixed expiratory breath, indicating of reliability of the sampling and analysis method CONCLUSION: This work not only successfully established a standard metabolomic approach for early diagnosis of PTC, but also revealed the necessity of using both the two breath types for comprehensive analysis of the biomarkers.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141076233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}