The main effects of elevated CO and soil-water deficiency on H NMR-based metabolic fingerprints of Coffea arabica beans by factorial and mixture design.

The metabolic response of Coffea arabica trees in the face of the rising atmospheric concentration of carbon dioxide (CO) combined with the reduction in soil-water availability is complex due to the various (bio)chemical feedbacks. Modern analytical tools and the experimental advance of agronomic science tend to advance in the understanding of the metabolic complexity of plants. In this work, Coffea arabica trees were grown in a Free-Air Carbon Dioxide Enrichment dispositive under factorial design (2) conditions considering two CO levels and two soil-water availabilities. The H NMR mixture design-fingerprinting effects of CO and soil-water levels on beans were strategically investigated using the principal component analysis (PCA), analysis of variance (ANOVA) - simultaneous component analysis (ASCA) and partial least squares-discriminant analysis (PLS-DA). From the ASCA, the CO factor had a significant effect on changing the H NMR profile of fingerprints. The soil-water factor and interaction (CO × soil-water) were not significant. H NMR fingerprints with PCA, ASCA and PLS-DA analysis determined spectral profiles for fatty acids, caffeine, trigonelline and glucose increases in beans from current CO, while quinic acid/chlorogenic acids, malic acid and kahweol/cafestol increased in coffee beans from elevated CO. PLS-DA results revealed a good classification performance between the significant effect of the atmospheric CO levels on the fingerprints, regardless of the soil-water availabilities. Finally, the PLS-DA model showed good prediction ability, successfully classifying validation data-set of coffee beans collected over the vertical profile of the plants and included several fingerprints of different extracting solvents. The results of this investigation suggest that the association of experimental design, mixture design, PCA, ASCA and PLS-DA can provide accurate information on a series of metabolic changes provoked by climate changes in products of commercial importance, in addition to minimizing the extra work necessary in classic analytical approaches, encouraging the development of similar strategies.

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