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Exploring correlations between MS and NMR for compound identification using essential oils: A pilot study.
Borges, Ricardo Moreira; Resende, João Victor Mendes; Pinto, Açucena Pucu; Garrido, Bruno Carius.
Afiliação
  • Borges RM; Instituto de Pesquisas de Produtos Naturais Walter Mors (IPPN), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.
  • Resende JVM; Instituto de Pesquisas de Produtos Naturais Walter Mors (IPPN), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.
  • Pinto AP; Instituto de Pesquisas de Produtos Naturais Walter Mors (IPPN), Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.
  • Garrido BC; Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO), Rio de Janeiro, Brazil.
Phytochem Anal ; 33(4): 533-542, 2022 Jun.
Article em En | MEDLINE | ID: mdl-35098600
INTRODUCTION: In this era of 'omics' technology in natural products studies, the complementary aspects of mass spectrometry (MS)- and nuclear magnetic resonance (NMR)-based techniques must be taken into consideration. The advantages of using both analytical platforms are reflected in a higher confidence of results especially when using replicated samples where correlation approaches can be used to statistically link results from MS to NMR. OBJECTIVES: Demonstrate the use of Statistical Total Correlation (STOCSY) for linking results from MS and NMR data to reach higher confidence in compound identification. METHODOLOGY: Essential oil samples of Melaleuca alternifolia and M. rhaphiophylla (Myrtaceae) were used as test objects. Aliquots of 10 samples were collected for GC-MS and NMR data acquisition [proton (1 H)-NMR, and carbon-13 (13 C)-NMR as well as two-dimensional (2D) heteronuclear single quantum correlation (HSQC), heteronuclear multiple-bond correlation (HMBC), and HSQC-total correlated spectroscopy (TOCSY) NMR]. The processed data was imported to Matlab where STOCSY was applied. RESULTS: STOCSY calculations led to the confirmation of the four main constituents of the sample-set. The identification of each was accomplished using; MS spectra, retention time comparison, 13 C-NMR data, and scalar correlations of the 2D NMR spectra. CONCLUSION: This study provides a pipeline for high confidence in compound identification using a set of essential oils samples as test objects for demonstration.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Óleos Voláteis / Metabolômica Tipo de estudo: Diagnostic_studies Idioma: En Revista: Phytochem Anal Assunto da revista: BOTANICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Óleos Voláteis / Metabolômica Tipo de estudo: Diagnostic_studies Idioma: En Revista: Phytochem Anal Assunto da revista: BOTANICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido