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

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Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidad de La Frontera (UFRO)-
Autor(es): dc.contributorUniversity of Greenwich (UoG)-
Autor(es): dc.creatorValli, Marilia-
Autor(es): dc.creatorRusso, Helena Mannochio-
Autor(es): dc.creatorPilon, Alan Cesar-
Autor(es): dc.creatorPinto, Meri Emili Ferreira-
Autor(es): dc.creatorDias, Nathalia B.-
Autor(es): dc.creatorFreire, Rafael Teixeira-
Autor(es): dc.creatorCastro-Gamboa, Ian-
Autor(es): dc.creatorda Silva Bolzani, Vanderlan-
Data de aceite: dc.date.accessioned2025-08-21T21:16:46Z-
Data de disponibilização: dc.date.available2025-08-21T21:16:46Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2020-02-24-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1515/9783110579352-009-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/245959-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/245959-
Descrição: dc.descriptionTechnological 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.-
Descrição: dc.descriptionLaboratory of Medicinal and Computational Chemistry (LQMC) Centre for Research and Innovation in Biodiversity and Drug Discovery Physics Institute of São Carlos University of São Paulo (USP), Avenida João Dagnone, no 1100-
Descrição: dc.descriptionNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55-
Descrição: dc.descriptionScientific and Technological Bioresource Nucleus (BIOREN) Universidad de La Frontera (UFRO)-
Descrição: dc.descriptionMedway Metabonomics Research Group University of Greenwich (UoG)-
Descrição: dc.descriptionNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of organic Chemistry São Paulo State University (UNESP), Av. Prof. Francisco Degni 55-
Formato: dc.format205-228-
Idioma: dc.languageen-
Relação: dc.relationVolume 1: Fundamental Concepts-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDereplication-
Palavras-chave: dc.subjectNMR and MS databases-
Palavras-chave: dc.subjectSpectral similarity networks-
Título: dc.titleComputational methods for NMR and MS for structure elucidation II: Database resources and advanced methods-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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