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Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods

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dc.contributor.authorValli, Marilia [UNESP]
dc.contributor.authorRusso, Helena Mannochio [UNESP]
dc.contributor.authorPilon, Alan Cesar [UNESP]
dc.contributor.authorPinto, Meri Emili Ferreira [UNESP]
dc.contributor.authorDias, Nathalia B. [UNESP]
dc.contributor.authorFreire, Rafael Teixeira
dc.contributor.authorCastro-Gamboa, Ian [UNESP]
dc.contributor.authorBolzani, Vanderlan Da Silva [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversity of Greenwich (UoG)
dc.date.accessioned2020-12-12T01:51:57Z
dc.date.available2020-12-12T01:51:57Z
dc.date.issued2019-11-01
dc.description.abstractTechnological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have speeded up and facilitated the process of structural elucidation even in high complex biological samples. In this chapter, the current computational tools related to NMR and MS databases and spectral similarity networks, as well as their applications on dereplication and determination of biological biomarkers, are addressed.en
dc.description.affiliationNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni, 55
dc.description.affiliationNucleus of Research in Natural Products and Synthetics Dep. Physics and Chemistry Faculty of Pharmaceutical Sciences of Ribeirão Preto São Paulo University
dc.description.affiliationDept. Biology/CEIS Institute of Biosciences of Rio Claro São Paulo State University (UNESP), Av. 24A n.1515
dc.description.affiliationMedway Metabonomics Research Group University of Greenwich (UoG)
dc.description.affiliationUnespNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni, 55
dc.description.affiliationUnespDept. Biology/CEIS Institute of Biosciences of Rio Claro São Paulo State University (UNESP), Av. 24A n.1515
dc.identifierhttp://dx.doi.org/10.1515/psr-2018-0167
dc.identifier.citationPhysical Sciences Reviews, v. 4, n. 11, 2019.
dc.identifier.dimensionspub.1120775740
dc.identifier.doi10.1515/psr-2018-0167
dc.identifier.issn2365-659X
dc.identifier.issn2365-6581
dc.identifier.orcid0000-0002-7244-5581
dc.identifier.orcid0000-0002-5902-634X
dc.identifier.orcid0000-0002-4814-3372
dc.identifier.orcid0000-0003-1106-183X
dc.identifier.orcid0000-0003-0663-0233
dc.identifier.orcid0000-0002-4961-2353
dc.identifier.orcid0000-0002-2353-0181
dc.identifier.orcid0000-0003-0615-8776
dc.identifier.scopus2-s2.0-85077301565
dc.identifier.urihttp://hdl.handle.net/11449/199887
dc.language.isoeng
dc.publisherDe Gruyter
dc.relation.ispartofPhysical Sciences Reviews
dc.rights.accessRightsAcesso abertopt
dc.rights.sourceRightsoa_all
dc.rights.sourceRightsgreen
dc.sourceScopus
dc.sourceDimensions
dc.subjectdereplication
dc.subjectNMR and MS databases
dc.subjectspectral similarity networks
dc.titleComputational methods for NMR and MS for structure elucidation II: Database resources and advanced methodsen
dc.typeArtigopt
dspace.entity.typePublication
relation.isOrgUnitOfPublicationbc74a1ce-4c4c-4dad-8378-83962d76c4fd
relation.isOrgUnitOfPublicationeecebc66-0524-4365-8462-6103e1c979de
relation.isOrgUnitOfPublication.latestForDiscoverybc74a1ce-4c4c-4dad-8378-83962d76c4fd
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Biociências, Rio Claropt
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBiologia - IBpt
unesp.departmentQuímica Orgânica - IQARpt

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Coleções

Araraquara - IQAR - Instituto de Química
Rio Claro - IB - Instituto de Biociências