ISFrag: De Novo Recognition of In-Source Fragments for Liquid Chromatography–Mass Spectrometry Data DOI
Jian Guo, Sam Shen, Shipei Xing

и другие.

Analytical Chemistry, Год журнала: 2021, Номер 93(29), С. 10243 - 10250

Опубликована: Июль 16, 2021

In-source fragmentation (ISF) is a naturally occurring phenomenon during electrospray ionization (ESI) in liquid chromatography-mass spectrometry (LC-MS) analysis. ISF leads to false metabolite annotation untargeted metabolomics, prompting misinterpretation of the underlying biological mechanisms. Conventional metabolomic data cleaning mainly focuses on adducts and isotopes, recognition features based common neutral losses LC coelution pattern. In this work, we recognized three increasingly important patterns features, including (1) coeluting with their precursor ions, (2) being tandem MS (MS2) spectra (3) sharing similar MS2 ions. Based these patterns, developed an R package, ISFrag, comprehensively recognize all possible from LC-MS generated full-scan, data-dependent acquisition, data-independent acquisition modes without assistance loss information or spectral library. Tested using standards, achieved 100% correct level 1 over 80% for 2 features. Further application ISFrag metabolomics allows us identify that can potentially cause at omics-scale. With help performed systematic investigation how are influenced by different parameters, capillary voltage, end plate offset, ion energy, "collision energy". Our results show while increasing energies increase number real metabolic percentage might not necessarily increase. Finally, created pathway visualize relationships between multiple belong same ion. freely available GitHub (https://github.com/HuanLab/ISFrag).

Язык: Английский

Using MetaboAnalyst 5.0 for LC–HRMS spectra processing, multi-omics integration and covariate adjustment of global metabolomics data DOI Open Access
Zhiqiang Pang,

Guangyan Zhou,

Jessica Ewald

и другие.

Nature Protocols, Год журнала: 2022, Номер 17(8), С. 1735 - 1761

Опубликована: Июнь 17, 2022

Язык: Английский

Процитировано

1080

Ultra-high-performance liquid chromatography high-resolution mass spectrometry variants for metabolomics research DOI
Leonardo Perez de Souza, Saleh Alseekh, Federico Scossa

и другие.

Nature Methods, Год журнала: 2021, Номер 18(7), С. 733 - 746

Опубликована: Май 10, 2021

Язык: Английский

Процитировано

262

Metabolite discovery through global annotation of untargeted metabolomics data DOI
Li Chen, Wenyun Lu, Lin Wang

и другие.

Nature Methods, Год журнала: 2021, Номер 18(11), С. 1377 - 1385

Опубликована: Окт. 28, 2021

Язык: Английский

Процитировано

182

Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking DOI Creative Commons
Zhiwei Zhou,

Mingdu Luo,

Haosong Zhang

и другие.

Nature Communications, Год журнала: 2022, Номер 13(1)

Опубликована: Ноя. 4, 2022

Abstract Liquid chromatography - mass spectrometry (LC-MS) based untargeted metabolomics allows to measure both known and unknown metabolites in the metabolome. However, metabolite annotation is a major challenge metabolomics. Here, we develop an approach, namely, knowledge-guided multi-layer network (KGMN), enable global from knowns unknowns The KGMN approach integrates three-layer networks, including knowledge-based metabolic reaction network, MS/MS similarity peak correlation network. To demonstrate principle, apply vitro enzymatic system different biological samples, with ~100–300 putative annotated each data set. Among them, >80% are corroborated silico tools. Finally, validate 5 that absent common libraries through repository mining synthesis of chemical standards. Together, enables efficient annotations, substantially advances discovery recurrent for samples model organisms, towards deciphering dark matter

Язык: Английский

Процитировано

156

A guide to interrogating immunometabolism DOI
Kelsey Voss, Hanna S. Hong, Jackie E. Bader

и другие.

Nature reviews. Immunology, Год журнала: 2021, Номер 21(10), С. 637 - 652

Опубликована: Апрель 15, 2021

Язык: Английский

Процитировано

128

Marine Actinomycetes, New Sources of Biotechnological Products DOI Creative Commons
Sveta V. Jagannathan, Erika M. Manemann, Sarah Rowe

и другие.

Marine Drugs, Год журнала: 2021, Номер 19(7), С. 365 - 365

Опубликована: Июнь 25, 2021

The Actinomycetales order is one of great genetic and functional diversity, including diversity in the production secondary metabolites which have uses medical, environmental rehabilitation, industrial applications. Secondary produced by actinomycete species are an abundant source antibiotics, antitumor agents, anthelmintics, antifungals. These actinomycete-derived medicines circulation as current treatments, but actinomycetes also being explored potential sources new compounds to combat multidrug resistance pathogenic bacteria. Actinomycetes a solve concerns another area recent investigation, particularly their utility bioremediation pesticides, toxic metals, radioactive wastes, biofouling. Other applications include biofuels, detergents, food preservatives/additives. Exploring other unique properties will allow for deeper understanding this interesting taxonomic group. Combined with engineering, microbial experimental evolution, enhancement techniques, it reasonable assume that use marine continue increase. Novel products begin be developed diverse applied research purposes, zymology enology. This paper outlines knowledge usage research, focusing on isolates providing direction future research.

Язык: Английский

Процитировано

128

Recurrent Topics in Mass Spectrometry-Based Metabolomics and Lipidomics—Standardization, Coverage, and Throughput DOI Creative Commons

Evelyn Rampler,

Yasin El Abiead, Harald Schoeny

и другие.

Analytical Chemistry, Год журнала: 2020, Номер 93(1), С. 519 - 545

Опубликована: Ноя. 28, 2020

RETURN TO ISSUEPREVReviewNEXTRecurrent Topics in Mass Spectrometry-Based Metabolomics and Lipidomics—Standardization, Coverage, ThroughputEvelyn RamplerEvelyn RamplerDepartment of Analytical Chemistry, Faculty University Vienna, Währinger Str. 38, 1090 AustriaVienna Center (VIME), Althanstraße 14, AustriaUniversity AustriaMore by Evelyn RamplerView Biographyhttp://orcid.org/0000-0002-9429-7663, Yasin El AbieadYasin AbieadDepartment AbieadView Biography, Harald SchoenyHarald SchoenyDepartment SchoenyView Biographyhttp://orcid.org/0000-0001-8696-481X, Mate RuszMate RuszDepartment AustriaInstitute Inorganic Straße 42, RuszView Felina HildebrandFelina HildebrandDepartment HildebrandView Veronika FitzVeronika FitzDepartment FitzView Gunda Koellensperger*Gunda KoellenspergerDepartment Austria*Email: [email protected]. Phone: +43-1-4277-52303.More KoellenspergerView Biographyhttp://orcid.org/0000-0002-1460-4919Cite this: Anal. Chem. 2021, 93, 1, 519–545Publication Date (Web):November 28, 2020Publication History Published online28 November 2020Published inissue 12 January 2021https://doi.org/10.1021/acs.analchem.0c04698Copyright © 2020 American Chemical SocietyRIGHTS & PERMISSIONSACS AuthorChoicewith CC-BYlicenseArticle Views7341Altmetric-Citations10LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum full text article downloads since 2008 (both PDF HTML) across all institutions individuals. These metrics regularly updated to reflect usage leading up last few days.Citations number other articles citing this article, calculated Crossref daily. Find more information about citation counts.The Altmetric Attention Score is a quantitative measure attention that research has received online. Clicking on donut icon will load page at altmetric.com with additional details score social media presence for given article. how calculated. Share Add toView InAdd Full Text ReferenceAdd Description ExportRISCitationCitation abstractCitation referencesMore Options onFacebookTwitterWechatLinked InReddit (5 MB) Get e-AlertsSUBJECTS:Lipids,Metabolomics,Metabolism,Fungi,Materials e-Alerts

Язык: Английский

Процитировано

133

Simultaneous 3-Nitrophenylhydrazine Derivatization Strategy of Carbonyl, Carboxyl and Phosphoryl Submetabolome for LC-MS/MS-Based Targeted Metabolomics with Improved Sensitivity and Coverage DOI

Xiangjun Meng,

Huanhuan Pang, Fei Sun

и другие.

Analytical Chemistry, Год журнала: 2021, Номер 93(29), С. 10075 - 10083

Опубликована: Июль 16, 2021

Metabolomics is a powerful and essential technology for profiling metabolic phenotypes exploring reprogramming, which enables the identification of biomarkers provides mechanistic insights into physiology disease. However, its applications are still limited by technical challenges particularly in detection sensitivity analysis biological samples with amount, necessitating development highly sensitive approaches. Here, we developed liquid chromatography tandem mass spectrometry method based on 3-nitrophenylhydrazine (3-NPH) derivatization strategy that simultaneously targets carbonyl, carboxyl, phosphoryl groups targeted metabolomic (HSDccp-TM) samples. By testing 130 endogenous metabolites including organic acids, amino carbohydrates, nucleotides, carnitines, vitamins, showed resulted significantly improved chromatographic separation capability. Metabolic merely 60 oocytes 5000 hematopoietic stem cells primarily isolated from mice demonstrated this enabled routine trace amounts biospecimens. Moreover, bypassed tediousness inferring MS fragmentation patterns simplified complexity monitoring ion pairs metabolites, greatly facilitated flux (MFA) glycolysis, tricarboxylic acid (TCA) cycle, pentose phosphate pathway (PPP) cell cultures. In summary, novel 3-NPH derivatization-based high sensitivity, good separation, broad coverage great potential promoting metabolomics MFA, especially

Язык: Английский

Процитировано

74

Secretory products of the corpus luteum and preeclampsia DOI
Maria Monica Pereira, Monica Mainigi, Jerome F. Strauss

и другие.

Human Reproduction Update, Год журнала: 2021, Номер 27(4), С. 651 - 672

Опубликована: Янв. 22, 2021

Despite significant advances in our understanding of the pathophysiology preeclampsia (PE), there are still many unknowns and controversies field. Women undergoing frozen-thawed embryo transfer (FET) to a hormonally prepared endometrium have been found an unexpected increased risk PE compared women who receive embryos natural FET cycle. The differences hypothesized be related absence or presence functioning corpus luteum (CL).

Язык: Английский

Процитировано

62

Untargeted metabolomics by liquid chromatography‐mass spectrometry for food authentication: A review DOI
Peng Zhong, Xiaoqun Wei, Xiangmei Li

и другие.

Comprehensive Reviews in Food Science and Food Safety, Год журнала: 2022, Номер 21(3), С. 2455 - 2488

Опубликована: Март 29, 2022

Abstract Food fraud is currently a growing global concern with far‐reaching consequences. authenticity attributes, including biological identity, geographical origin, agricultural production, and processing technology, are susceptible to food fraud. Metabolic markers their corresponding authentication methods considered as promising choice for authentication. However, few metabolic were available develop robust analytical in routine control. Untargeted metabolomics by liquid chromatography‐mass spectrometry (LC‐MS) increasingly used discover markers. This review summarizes the general workflow, recent applications, advantages, advances, limitations, future needs of untargeted LC‐MS identifying In conclusion, shows great efficiency assessment freshness, cause animals’ death, so on, through three main steps, namely, data acquisition, biomarker discovery, validation. The application prospects selected require be valued, need eventually applicable at targeted analysis assessing unknown samples.

Язык: Английский

Процитировано

48