title: A metabolomic protocol for plant systematics by matrix-assisted laser-desorption/ionization time-of flight mass spectrometry.
abstract: Matrix-assisted laser desorption/ionization time-of flight mass spectrometry (MALDI-TOF MS) has been widely used for the identification and classification of microorganisms based on their proteomic fingerprints. However, the use of MALDI-TOF MS in plant research has been very limited. In the present study, a first protocol is proposed for metabolic fingerprinting by MALDI-TOF MS using three different MALDI matrices with subsequent multivariate data analysis by in-house algorithms implemented in the R environment for the taxonomic classification of plants from different genera, families and orders. By merging the data acquired with different matrices, different ionization modes and using careful algorithms and parameter selection, we demonstrate that a close taxonomic classification can be achieved based on plant metabolic fingerprints, with 92% similarity to the taxonomic classifications found in literature. The present work therefore highlights the great potential of applying MALDI-TOF MS for the taxonomic classification of plants and, furthermore, provides a preliminary foundation for future research.
authors.affiliation: Núcleo de Pesquisa em Produtos Naturais e Sintéticos, Department of Physics and Chemistry, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. do Café, s/n, 14040-903 Ribeirão Preto, São Paulo, Brazil.
authors.forename: Madeleine
authors.initials: M
authors.lastname: Ernst
authors.affiliation: Núcleo de Pesquisa em Produtos Naturais e Sintéticos, Department of Physics and Chemistry, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. do Café, s/n, 14040-903 Ribeirão Preto, São Paulo, Brazil.
authors.forename: Denise B
authors.initials: DB
authors.lastname: Silva
authors.affiliation: Department of Computing and Mathematics, FFCLRP, University of São Paulo, Av. do Café, s/n, 14040-903 Ribeirão Preto, São Paulo, Brazil.
authors.forename: Ricardo
authors.initials: R
authors.lastname: Silva
authors.affiliation: Department of Plant Biology, Institute of Biology, UNICAMP, CP 6109, 13083-970 Campinas, SP, Brazil.
authors.forename: Marcelo
authors.initials: M
authors.lastname: Monge
authors.affiliation: Department of Plant Biology, Institute of Biology, UNICAMP, CP 6109, 13083-970 Campinas, SP, Brazil.
authors.forename: João
authors.initials: J
authors.lastname: Semir
authors.affiliation: Department of Computing and Mathematics, FFCLRP, University of São Paulo, Av. do Café, s/n, 14040-903 Ribeirão Preto, São Paulo, Brazil.
authors.forename: Ricardo Z N
authors.initials: RZ
authors.lastname: Vêncio
authors.affiliation: Núcleo de Pesquisa em Produtos Naturais e Sintéticos, Department of Physics and Chemistry, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. do Café, s/n, 14040-903 Ribeirão Preto, São Paulo, Brazil. Electronic address: npelopes@fcfrp.usp.br.
authors.forename: Norberto P
authors.initials: NP
authors.lastname: Lopes
mesh_terms: D055442:Metabolome; D055432:Metabolomics / Q000379:methods; D015999:Multivariate Analysis; D010944:Plants / Q000737:chemistry* / Q000145:classification* / Q000378:metabolism; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / Q000379:methods*
keywords: Matrix-assisted laser desorption/ionization time-of flight mass spectrometry; Metabolic fingerprinting; Plant taxonomy; R environment; multivariate data analysis