Chemometric Analysis of 1 H NMR Fingerprints of Coffea arabica Green Bean Extracts Cultivated under Different Planting D
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Chemometric Analysis of 1H NMR Fingerprints of Coffea arabica Green Bean Extracts Cultivated under Different Planting Densities Pedro Henrique Hatumura 1 & Guilherme Santana de Oliveira 1 & Gustavo Galo Marcheafave 1 & Miroslava Rakocevic 3 & Roy Edward Bruns 4 & Ieda Spacino Scarminio 1,5 & Amelia Elena Terrile 1,2 Received: 4 September 2017 / Accepted: 14 November 2017 # Springer Science+Business Media, LLC, part of Springer Nature 2017
Abstract High planting density has been used to increase coffee production but there are few studies related to the variations it provokes in metabolite compositions. The use of 1H NMR data associated with chemometric techniques allows the determination of metabolic fingerprints and verification of metabolic changes when coffee is subjected to high planting densities. The aim of this work is to investigate 1H NMR spectral data of green bean extracts of Coffea arabica cv. IAPAR 59 grown in a square pattern at two planting densities, 6000 and 10,000 plants ha−1. Thirty extracts were obtained using a simplex centroid design with four solvents (ethanol, acetone, dichloromethane, and hexane). The lyophilized extracts were dissolved in DMSO-d6 to obtain the 1H NMR spectra. The spectral data were analyzed with principal component (PCA) and cluster analyses (CA). Significant differences between ethanolic and non-ethanolic extracts were found by PCA. Only the ethanolic mean spectrum showed characteristic chemical shifts of sugars and trigonelline. Acetone extracts were separated by cluster analysis. 1 Keywords Coffea arabica . High-density planting . H NMR . Chemometrics
Introduction Coffee is a source of bioactive compounds (Rodrigues and Bragagnolo 2013; Trevisan et al. 2016) with caffeine (central nervous system stimulation) and chlorogenic acids (antioxidant action) (Meinhart et al. 2017) being the most important bioactive compounds. Other coffee substances have physiological functions such as diterpenes (cafestol and kahweol), trigonelline, and nicotinic acid (Esquivel and Jiménez 2012; Cano-Marquina et al. 2013). These compounds were called secondary metabolites because their production increases when the plant is subjected to
* Ieda Spacino Scarminio [email protected] 1
Laboratório de Quimiometria em Ciências Naturais, Departamento de Química, Universidade Estadual de Londrina, CP 6001, Londrina, Paraná 86051-990, Brazil
2
Universidade Tecnológica Federal do Paraná, Campus Londrina, Avenida dos Pioneiros 3131, Londrina, Paraná 86036-370, Brazil
3
Embrapa Informática Agropecuária, Campus da UNICAMP, Barão Geraldo, CP 6041, Campinas, São Paulo 13083-886, Brazil
4
Instituto de Química, Universidade Estadual de Campinas, CP 6154, Campinas, São Paulo 13083-970, Brazil
5
Universidade Estadual de Londrina, Rodovia Celso Garcia Cid | Pr 445 Km, Londrina 380, Brazil
stress conditions or specific ecological situations: biotic or abiotic condition, solar radiation or shaded coverage, pollinator attraction, or defense against pest attack (Pichersky and Lewinsohn 2011). Few studies have r
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