Metabolomics : Official journal of the Metabolomic Society最新文献

{"title":"Plasma lipid biomarkers in relation to BMI, lung function, and airway inflammation in pediatric asthma.","authors":"Maria Michelle Papamichael,&nbsp;Charis Katsardis,&nbsp;Dimitris Tsoukalas,&nbsp;Catherine Itsiopoulos,&nbsp;Bircan Erbas","doi":"10.1007/s11306-021-01811-5","DOIUrl":"https://doi.org/10.1007/s11306-021-01811-5","url":null,"abstract":"<p><strong>Introduction: </strong>There is limited understanding of how plasma fatty acid levels affect pulmonary function in pediatric years. It has been speculated that polyunsaturated fatty acids influence asthma via anti or pro-inflammatory mechanisms. Metabolomics presents a new and promising resource for identifying molecular processes involved in asthma pathology.</p><p><strong>Objectives: </strong>We investigated the relationship of plasma fatty acid metabolites as biomarkers of the 'mild-asthma' phenotype and lung function including airway inflammation in children.</p><p><strong>Methods: </strong>This cross-sectional study involved 64 children (5-12 years, 33 male) with mild-asthma phenotype attending an outpatient pediatric clinic in Athens, Greece. Clinical examination included spirometry (FVC, FEV₁, FEV₁/FVC, PEF, FEF_25-75%) and Fractional exhaled Nitric Oxide (FeNO). Targeted metabolomic profiling was used to quantify plasma fatty acid composition. Associations between lipids and pulmonary function indices were investigated applying linear regression.</p><p><strong>Results: </strong>Targeted GC-MS identified 25 unique plasma fatty acids in mild-asthmatic children. Linear regression revealed significant associations between linoleic, oleic, erucic, cis-11-eicosenoic, arachidic acids and FEV₁, FVC, FEV₁/FVC, PEF, FEF_25-75% and FeNO in the overweight/obese group, adjusting for age and sex; and in the normo-weight between stearic and arachidic acids versus FEV₁ and FEV₁/FVC respectively. No associations were observed for arachidonic, α-linolenic, EPA and DHA.</p><p><strong>Conclusion: </strong>Metabolomics is a novel science that is useful to discover metabolic signatures specific to disease. Evaluation of fatty acid status could assist clinicians in decision-making about a dietary modification that can be used for personalized nutrition therapies to achieve better asthma control, optimum lung function, and therapeutic response in children.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"63"},"PeriodicalIF":3.6,"publicationDate":"2021-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01811-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39111171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparison of dried blood spot and plasma sampling for untargeted metabolomics.","authors":"Nicole H Tobin,&nbsp;Aisling Murphy,&nbsp;Fan Li,&nbsp;Sean S Brummel,&nbsp;Taha E Taha,&nbsp;Friday Saidi,&nbsp;Maxie Owor,&nbsp;Avy Violari,&nbsp;Dhayendre Moodley,&nbsp;Benjamin Chi,&nbsp;Kelli D Goodman,&nbsp;Brian Koos,&nbsp;Grace M Aldrovandi","doi":"10.1007/s11306-021-01813-3","DOIUrl":"https://doi.org/10.1007/s11306-021-01813-3","url":null,"abstract":"<p><strong>Introduction: </strong>Untargeted metabolomics holds significant promise for biomarker detection and development. In resource-limited settings, a dried blood spot (DBS)-based platform would offer significant advantages over plasma-based approaches that require a cold supply chain.</p><p><strong>Objectives: </strong>The primary goal of this study was to compare the ability of DBS- and plasma-based assays to characterize maternal metabolites. Utility of the two assays was also assessed in the context of a case-control predictive model in pregnant women living with HIV.</p><p><strong>Methods: </strong>Untargeted metabolomics was performed on archived paired maternal plasma and DBS from n = 79 women enrolled in a large clinical trial.</p><p><strong>Results: </strong>A total of 984 named biochemicals were detected across both plasma and DBS samples, of which 627 (63.7%), 260 (26.4%), and 97 (9.9%) were detected in both plasma and DBS, plasma alone, and DBS alone, respectively. Variation attributable to study individual (R² = 0.54, p < 0.001) exceeded that of the sample type (R² = 0.21, p < 0.001), suggesting that both plasma and DBS were capable of differentiating individual metabolomic profiles. Log-transformed metabolite abundances were strongly correlated (mean Spearman rho = 0.51) but showed low agreement (mean intraclass correlation of 0.15). However, following standardization, DBS and plasma metabolite profiles were strongly concordant (mean intraclass correlation of 0.52). Random forests classification models for cases versus controls identified distinct feature sets with comparable performance in plasma and DBS (86.5% versus 91.2% mean accuracy, respectively).</p><p><strong>Conclusion: </strong>Maternal plasma and DBS samples yield distinct metabolite profiles highly predictive of the individual subject. In our case study, classification models showed similar performance albeit with distinct feature sets. Appropriate normalization and standardization methods are critical to leverage data from both sample types. Ultimately, the choice of sample type will likely depend on the compounds of interest as well as logistical demands.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"62"},"PeriodicalIF":3.6,"publicationDate":"2021-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01813-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39102354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Intraspecific variation in polar and nonpolar metabolite profiles of a threatened Caribbean coral.","authors":"Joseph A Henry,&nbsp;Ram B Khattri,&nbsp;Joy Guingab-Cagmat,&nbsp;Matthew E Merritt,&nbsp;Timothy J Garrett,&nbsp;Joshua T Patterson,&nbsp;Kathryn E Lohr","doi":"10.1007/s11306-021-01808-0","DOIUrl":"https://doi.org/10.1007/s11306-021-01808-0","url":null,"abstract":"<p><strong>Introduction: </strong>Research aimed at understanding intraspecific variation among corals could substantially increase understanding of coral biology and improve outcomes of active restoration efforts. Metabolomics is useful for identifying physiological drivers leading to variation among genotypes and has the capacity to improve our selection of candidate corals that express phenotypes beneficial to restoration.</p><p><strong>Objectives: </strong>Our study aims to compare metabolomic profiles among known, unique genotypes of the threatened coral Acropora cervicornis. In doing so, we seek information related to the physiological characteristics driving variation among genotypes, which could aid in identifying genets with desirable traits for restoration.</p><p><strong>Methods: </strong>We applied proton nuclear magnetic resonance (¹H-NMR) and liquid chromatography-mass spectrometry (LC-MS) to identify and compare metabolomic profiles for seven unique genotypes of A. cervicornis that previously exhibited phenotypic variation in a common garden coral nursery.</p><p><strong>Results: </strong>Significant variation in polar and nonpolar metabolite profiles was found among A. cervicornis genotypes. Despite difficulties identifying all significant metabolites driving separation among genotypes, our data support previous findings and further suggest metabolomic profiles differ among various genotypes of the threatened species A. cervicornis.</p><p><strong>Conclusion: </strong>The implementation of metabolomic analyses allowed identification of several key metabolites driving separation among genotypes and expanded our understanding of the A. cervicornis metabolome. Although our research is specific to A. cervicornis, these findings have broad relevance for coral biology and active restoration. Furthermore, this study provides specific information on the understudied A. cervicornis metabolome and further confirmation that differences in metabolome structure could drive phenotypic variation among genotypes.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"60"},"PeriodicalIF":3.6,"publicationDate":"2021-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01808-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39244937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Plasma and stool metabolomics to identify microbiota derived-biomarkers of metabolic dysfunction-associated fatty liver disease: effect of PNPLA3 genotype.","authors":"Flavia Noelia Mazzini,&nbsp;Frank Cook,&nbsp;John Gounarides,&nbsp;Sebastián Marciano,&nbsp;Leila Haddad,&nbsp;Ana Jesica Tamaroff,&nbsp;Paola Casciato,&nbsp;Adrián Narvaez,&nbsp;María Florencia Mascardi,&nbsp;Margarita Anders,&nbsp;Federico Orozco,&nbsp;Nicolás Quiróz,&nbsp;Marcelo Risk,&nbsp;Susana Gutt,&nbsp;Adrián Gadano,&nbsp;Celia Méndez García,&nbsp;Martin L Marro,&nbsp;Alberto Penas-Steinhardt,&nbsp;Julieta Trinks","doi":"10.1007/s11306-021-01810-6","DOIUrl":"https://doi.org/10.1007/s11306-021-01810-6","url":null,"abstract":"<p><strong>Introduction: </strong>Non-invasive biomarkers are needed for metabolic dysfunction-associated fatty liver disease (MAFLD), especially for patients at risk of disease progression in high-prevalence areas. The microbiota and its metabolites represent a niche for MAFLD biomarker discovery. However, studies are not reproducible as the microbiota is variable.</p><p><strong>Objectives: </strong>We aimed to identify microbiota-derived metabolomic biomarkers that may contribute to the higher MAFLD prevalence and different disease severity in Latin America, where data is scarce.</p><p><strong>Methods: </strong>We compared the plasma and stool metabolomes, gene patatin-like phospholipase domain-containing 3 (PNPLA3) rs738409 single nucleotide polymorphism (SNP), diet, demographic and clinical data of 33 patients (12 simple steatosis and 21 steatohepatitis) and 19 healthy volunteers (HV). The potential predictive utility of the identified biomarkers for MAFLD diagnosis and progression was evaluated by logistic regression modelling and ROC curves.</p><p><strong>Results: </strong>Twenty-four (22 in plasma and 2 in stool) out of 424 metabolites differed among groups. Plasma triglyceride (TG) levels were higher among MAFLD patients, whereas plasma phosphatidylcholine (PC) and lysoPC levels were lower among HV. The PNPLA3 risk genotype was related to higher plasma levels of eicosenoic acid or fatty acid 20:1 (FA(20:1)). Body mass index and plasma levels of PCaaC24:0, FA(20:1) and TG (16:1_34:1) showed the best AUROC for MAFLD diagnosis, whereas steatosis and steatohepatitis could be discriminated with plasma levels of PCaaC24:0 and PCaeC40:1.</p><p><strong>Conclusion: </strong>This study identified for the first time MAFLD potential non-invasive biomarkers in a Latin American population. The association of PNPLA3 genotype with FA(20:1) suggests a novel metabolic pathway influencing MAFLD pathogenesis.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"58"},"PeriodicalIF":3.6,"publicationDate":"2021-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01810-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39240316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Serum metabolic fingerprinting of psoriasis and psoriatic arthritis patients using solid-phase microextraction-liquid chromatography-high-resolution mass spectrometry.","authors":"Nikita Looby,&nbsp;Anna Roszkowska,&nbsp;Nathaly Reyes-Garcés,&nbsp;Miao Yu,&nbsp;Tomasz Bączek,&nbsp;Vathany Kulasingam,&nbsp;Janusz Pawliszyn,&nbsp;Vinod Chandran","doi":"10.1007/s11306-021-01805-3","DOIUrl":"https://doi.org/10.1007/s11306-021-01805-3","url":null,"abstract":"<p><strong>Introduction: </strong>Psoriatic arthritis (PsA), an inflammatory arthritis that develops in individuals with psoriasis, is associated with reduced quality of life. Identifying biomarkers associated with development of PsA as well as with PsA disease activity may help management of psoriatic disease.</p><p><strong>Objectives: </strong>To use metabolomic fingerprinting to determine potential candidate markers of disease conversion (psoriasis to PsA) and/or PsA activity.</p><p><strong>Methods: </strong>A novel sample preparation protocol based on solid-phase microextraction (SPME) was used to prepare serum samples obtained from: (1) individuals with psoriasis, some of whom develop psoriatic arthritis (n = 20); (2) individuals with varying PsA activity (mild, moderate, severe; n = 10 each) and (3) healthy controls (n = 10). Metabolomic fingerprinting of the obtained extracts was performed using reversed-phase liquid chromatography coupled to high resolution mass spectrometry.</p><p><strong>Results: </strong>Psoriasis patients who developed PsA had similar metabolomic profiles to patients with mild PsA and were also indistinguishable from patients with psoriasis who did not develop PsA. Elevated levels of selected long-chain fatty acids (e.g., 3-hydroxytetradecanedioic acid) that are associated with dysregulation of fatty acid metabolism, were observed in patients with severe PsA. In addition, 1,11-undecanedicarboxylic acid-an unusual fatty acid associated with peroxisomal disorders-was also identified as a classifier in PsA patients vs. healthy individuals. Furthermore, a number of different eicosanoids with either pro- or anti-inflammatory properties were detected solely in serum samples of patients with moderate and severe PsA.</p><p><strong>Conclusion: </strong>A global metabolomics approach was employed to analyze the serum metabolome of patients with psoriasis, PsA, and healthy controls in order to examine potential differences in the biochemical profiles at a metabolite level. A closer examination of circulating metabolites may potentially provide markers of PsA activity.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"59"},"PeriodicalIF":3.6,"publicationDate":"2021-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01805-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39239763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Serum metabolomic patterns in young patients with ischemic stroke: a case study.","authors":"Jia Liu,&nbsp;Junliang Yuan,&nbsp;Jingwei Zhao,&nbsp;Lin Zhang,&nbsp;Qiu Wang,&nbsp;Guang Wang","doi":"10.1007/s11306-021-01774-7","DOIUrl":"https://doi.org/10.1007/s11306-021-01774-7","url":null,"abstract":"<p><strong>Background: </strong>Ischemic stroke is one of the leading causes of death and adult disability. The incidence of ischemic stroke continues to rise in young adults. This study aimed to provide a comprehensive evaluation of metabolic changes and explore possible mechanisms in young ischemic stroke patients without common risk factors.</p><p><strong>Methods: </strong>This study investigated serum metabolomics in 50 young patients with newly suffered ischemic stroke and 50 age-, sex-, and body mass index-matched healthy controls. Liquid chromatography coupled with a Waters Xevo TQ-S mass spectrometer with an electrospray ionization (ESI) source was used to analyze amino acid or bile acid, and free fatty acid or lipid was analyzed by liquid chromatography coupled with a Qtrap5500 mass spectrometer with an ESI source. The metabolomic data were analyzed by performing a multivariate statistical analysis.</p><p><strong>Results: </strong>A total of 197 metabolites, including amino acids, bile acids, free fatty acids, and lipids, were identified in all participants. Multivariate models showed significant differences in serum metabolomic patterns between young patients with ischemic stroke and healthy controls. The stroke patients had increased L-methionine, homocysteine, glutamine, uric acid, GCDCA, and PE (18:0/20:4, 16:0/22:5), and decreased levels of L-citrulline, taurine, PC (16:2/22:6, 16:2/20:5, 15:0/18:2), and SM (d18:1/23:0, d20:0/19:1, d18:1/22:0, d16:0/26:1, d16:0/18:0, d16:0/22:1, d18:1/19:1, d16:0/17:1, d16:1/24:1, d18:1/19:0). Based on the identified metabolites, the metabolic pathways of arginine biosynthesis, glycerophospholipid metabolism, and taurine and hypotaurine metabolism were significantly enriched in the young patients with ischemic stroke.</p><p><strong>Conclusions: </strong>Serum metabolomic patterns were significantly different between young patients with ischemic stroke and healthy controls. Our study is beneficial in providing a further view into the pathophysiology of young patients with ischemic stroke.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"24"},"PeriodicalIF":3.6,"publicationDate":"2021-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01774-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25342580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Global metabolomic profiling reveals hepatic biosignatures that reflect the unique metabolic needs of late-term mother and fetus.","authors":"Nipun Saini,&nbsp;Manjot Virdee,&nbsp;Kaylee K Helfrich,&nbsp;Sze Ting Cecilia Kwan,&nbsp;Susan M Smith","doi":"10.1007/s11306-021-01773-8","DOIUrl":"https://doi.org/10.1007/s11306-021-01773-8","url":null,"abstract":"<p><strong>Objective: </strong>Gestational disorders including preeclampsia, growth restriction and diabetes are characterized, in part, by altered metabolic interactions between mother and fetus. Understanding their functional relevance requires metabolic characterization under normotypic conditions.</p><p><strong>Methods: </strong>We performed untargeted metabolomics on livers of pregnant, late-term C57Bl/6J mice (N = 9 dams) and their fetuses (pooling 4 fetuses/litter), using UPLC-MS/MS.</p><p><strong>Results: </strong>Multivariate analysis of 730 hepatic metabolites revealed that maternal and fetal metabolite profiles were highly compartmentalized, and were significantly more similar within fetuses (ρ_average = 0.81), or within dams (ρ_average = 0.79), than within each maternal-fetal dyad (ρ_average = - 0.76), suggesting that fetal hepatic metabolism is under distinct and equally tight metabolic control compared with its respective dam. The metabolite profiles were consistent with known differences in maternal-fetal metabolism. The reduced fetal glucose reflected its limited capacity for gluconeogenesis and dependence upon maternal plasma glucose pools. The fetal decreases in essential amino acids and elevations in their alpha-keto acid carnitine conjugates reflects their importance as secondary fuel sources to meet fetal energy demands. Whereas, contrasting elevations in fetal serine, glycine, aspartate, and glutamate reflects their contributions to endogenous nucleotide synthesis and fetal growth. Finally, the elevated maternal hepatic lipids and glycerol were consistent with a catabolic state that spares glucose to meet competing maternal-fetal energy demands.</p><p><strong>Conclusions: </strong>The metabolite profile of the late-term mouse dam and fetus is consistent with prior, non-rodent analyses utilizing plasma and urine. These data position mouse as a suitable model for mechanistic investigation into how maternal-fetal metabolism adapts (or not) to gestational stressors.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"23"},"PeriodicalIF":3.6,"publicationDate":"2021-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01773-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25342181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A simple and fast method for metabolomic analysis by gas liquid chromatography-mass spectrometry.","authors":"Diana Cosovanu,&nbsp;Montserrat Llovera,&nbsp;Gemma Villorbina,&nbsp;Ramon Canela-Garayoa,&nbsp;Jordi Eras","doi":"10.1007/s11306-021-01771-w","DOIUrl":"https://doi.org/10.1007/s11306-021-01771-w","url":null,"abstract":"<p><strong>Introduction: </strong>The metabolomic profile is an essential tool for understanding the physiological processes of biological samples and their changes. In addition, it makes it possible to find new substances with industrial applications or use as drugs. As GC-MS is a very common tool for obtaining the metabolomic profile, a simple and fast method for sample preparation is required.</p><p><strong>Objectives: </strong>The aim of this research was to develop a direct derivatization method for GC-MS to simplify the sample preparation process and apply it to a wide range of samples for non-targeted metabolomic analysis purposes.</p><p><strong>Methods: </strong>One pot combined esterification of carboxylic acids with methanol and silylation of the hydroxyl groups was achieved using a molar excess of chlorotrimethylsilane with respect to methanol in the presence of pyridine.</p><p><strong>Results: </strong>The metabolome profile obtained from different samples, such as bilberry and cherry cuticles, olive leaves, P. aeruginosa and E. coli bacteria, A. niger fungi and human sebum from the ceruminous gland, shows that the procedure allows the identification of a wide variety of metabolites. Aliphatic fatty acids, hydroxyfatty acids, phenolic and other aromatic compounds, fatty alcohols, fatty aldehydes dimethylacetals, hydrocarbons, terpenoids, sterols and carbohydrates were identified at different MSI levels using their mass spectra.</p><p><strong>Conclusion: </strong>The metabolomic profile of different biological samples can be easily obtained by GC-MS using an efficient simultaneous esterification-silylation reaction. The derivatization method can be carried out in a short time in the same injection vial with a small amount of reagents.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"22"},"PeriodicalIF":3.6,"publicationDate":"2021-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01771-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25338449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMRFinder: a novel method for 1D ¹H-NMR metabolite annotation.","authors":"Sara Cardoso,&nbsp;Débora Cabral,&nbsp;Marcelo Maraschin,&nbsp;Miguel Rocha","doi":"10.1007/s11306-021-01772-9","DOIUrl":"https://doi.org/10.1007/s11306-021-01772-9","url":null,"abstract":"<p><strong>Introduction: </strong>Methods for the automated and accurate identification of metabolites in 1D ¹H-NMR samples are crucial, but this is still an unsolved problem. Most available tools are mainly focused on metabolite quantification, thus limiting the number of metabolites that can be identified. Also, most only use reference spectra obtained under the same specific conditions of the target sample, limiting the use of available knowledge.</p><p><strong>Objectives: </strong>The main goal of this work was to develop novel methods to perform metabolite annotation from 1D ¹H-NMR peaks with enhanced reliability, to aid the users in metabolite identification. An essential step was to construct a vast and up-do-date library of reference 1D ¹H-NMR peak lists collected under distinct experimental conditions.</p><p><strong>Methods: </strong>Three different algorithms were evaluated for their capacity to correctly annotate metabolites present in both synthetic and real samples and compared to publicly available tools. The best proposed method was evaluated in a plethora of scenarios, including missing references, missing peaks and peak shifts, to assess its annotation accuracy, precision and recall.</p><p><strong>Results: </strong>We gathered 1816 peak lists for 1387 different metabolites from several sources across different conditions for our reference library. A new method, NMRFinder, is proposed and allows matching 1D ¹H-NMR samples with all the reference peak lists in the library, regardless of acquisition conditions. Metabolites are scored according to the number of peaks matching the samples, how unique their peaks are in the library and how close the spectrum acquisition conditions are in relation to those of the samples. Results show a true positive rate of 0.984 when analysing computationally created samples, while 71.8% of the metabolites were annotated when analysing samples from previously identified public datasets.</p><p><strong>Conclusion: </strong>NMRFinder performs metabolite annotation reliably and outperforms previous methods, being of great value in helping the user to ultimately identify metabolites. It is implemented in the R package specmine.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"21"},"PeriodicalIF":3.6,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-021-01772-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25318687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Shrimp count size: GC/MS-based metabolomics approach and quantitative descriptive analysis (QDA) reveal the importance of size in white leg shrimp (Litopenaeus vannamei).","authors":"Safira Latifa Erlangga Putri,&nbsp;Gede Suantika,&nbsp;Magdalena Lenny Situmorang,&nbsp;Josephine Christina,&nbsp;Corazon Nikijuluw,&nbsp;Sastia Prama Putri,&nbsp;Eiichiro Fukusaki","doi":"10.1007/s11306-020-01766-z","DOIUrl":"https://doi.org/10.1007/s11306-020-01766-z","url":null,"abstract":"<p><strong>Introduction: </strong>\"Count size\" is a term used to represent the number of shrimps in one pound or kilogram that applies globally in the shrimp industry. Based on shrimp body weight, count sizes range over the smallest (> 70) up to the largest size (U15) of shrimp. Large shrimps are considered highly palatable; therefore, they are priced higher than the small shrimps. However, the pricing of shrimp has not been based on scientific findings since there have been no studies reporting the correlation between shrimp quality and shrimp size.</p><p><strong>Objective: </strong>In this study, we aimed to investigate the importance of shrimp size in terms of metabolite profile and sensory properties.</p><p><strong>Methods: </strong>Nine groups of Litopenaeus vannamei, categorized based on their body weight similarity, were collected from various sampling sites regardless of the difference in days of culture (count size 16/20, 21/25, 26/30, 41/50, and 51/60). Gas chromatography/mass spectrometry (GC/MS)-based metabolomics analysis was employed to characterize their metabolite profiles. Furthermore, a robust PLS regression model was constructed to predict the shrimp size using metabolome data. Following this, the difference in sensory attributes among commercial shrimp count sizes 21/25-41/50 was confirmed using quantitative descriptive analysis (QDA).</p><p><strong>Results: </strong>Small shrimp (> 70-51/60) had higher accumulation of proteinogenic and non-proteinogenic amino acids, sugars, and organic acids compared to large shrimps (41/50-16/20). The QDA of commercial count sizes (21/25-41/50) performed by trained panelists showed that sweetness, juiciness, crispness, and red color attributes increased with an increase in shrimp size. Based on the PLS model, proline as a sweet-tasting metabolite also showed an increased level along with the shrimp size.</p><p><strong>Conclusions: </strong>These findings demonstrate the importance of shrimp count size with regard to shrimp quality.</p>","PeriodicalId":144887,"journal":{"name":"Metabolomics : Official journal of the Metabolomic Society","volume":" ","pages":"19"},"PeriodicalIF":3.6,"publicationDate":"2021-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/s11306-020-01766-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25311184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}