Statistical mixture design – principal component optimization for selective compound extraction from plant material

Abstract

A simplex centroid design is used to optimize solvent mixtures for selective extraction of compounds from Erythrina speciosa Andrews leaves. Three main groups of compounds characterized by chromatographic retention times of 1.7, 3.1, and 6.6 min were extracted. The chromatographic peak heights registered at 1407 equally spaced times for each design extract were converted into principal components (PCs). Three PCs account for 89.1% of the data variance and have important loading values at the above retention times. Quadratic mixture models were found to adequately describe the response surfaces of their PC score values. Maximizing the first PC scores while minimizing the second and third ones results in an optimum 83% dichloromethane-17% acetone mixture that selectively extracts the group of compounds with retention times around 3.1 min. Maximizing the second PC scores and minimizing the third PC scores leads to a 78% hexane-22% acetone mixture adequate for extracting the 6.6 min retention time compounds as well as other compounds with high retention times. The 1.7 min group of compounds is most efficiently extracted on maximizing the third PC that results in a 50% ethanol-50% acetone mixture. The Derringer-Suich algorithm confirmed the determination of these optimized mixtures.

Statistical mixture design investigation of fractionated and total extracts from Erythrina speciosa Andrews leaves

“…These results show some similarity with the results obtained from our previous work [9,10]. There, we analyzed the crude extracts by HPLC and the data were subjected to principal component and varimax analysis.…”

“…Recently our group has shown that statistical mixture designs permit the development of rigorous but economical procedures for demonstrating the effects of solvent changes on the extracted constituents of plant material [9,10]. Experiments were carried out using mixtures of solvents that have been chosen using statistical criteria to minimize modeling error as well as reduce the number of experiments that must be carried out.…”

Aplicação de métodos quimiométricos na otimização da extração de Ca, Mg, K, Fe, Zn, Cu e Mn em folhas de braquiária

“…Além de seu extensivo uso na análise exploratória de matrizes, tais como solos, 10,11 plantas 12 e alimentos, 13 a PCA também encontrou aplicação recente no planejamento e otimização de misturas. [14][15][16] Neste trabalho, a PCA foi usada para se obter uma visão sintética e global dos planejamentos experimentais, a fim de se decidir pelas melhores condições de análise. As condições ótimas serão usadas na análise de uma amostra de braquiária fornecida pelo PIATV, 1 para a qual foram determinados os sete elementos químicos.…”

Chemometric Analysis of UV Characteristic Profile and Infrared Fingerprint Variations ofCoffea arabicaGreen Beans under Different Space Management Treatments

“…The choice of extraction solvent can be made by appropriate statistical mixture designs. 17 UV-Vis and infrared spectroscopic analytical techniques have been used in the identification and quantification of metabolome constituents in coffee. Sample preparation is relatively simple and the reagents and equipment are not very expensive.…”