QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

Abstract

Caffeoyl-, feruloyl-and dicaffeoylquinic (chlorogenic) acids in infusions from green and medium roasted coffee beans were identified and quantified by reverse phase liquid chromatography. The chromatographic retention times of chlorogenic acids in coffee are modeled by structure-property relationships. Bioplastic evolution is a view in evolution that conjugates the result of acquired features, and relationships that come out between the principles of evolutionary indeterminacy, morphological determination, and natural selection. Here, it is used to invent the coordination index, which is utilized to typify chlorogenic acids chromatographic retention times. The factors utilized to compute the co-ordination index are the standard molar formation enthalpy, molecular bare, and hydrophobic solvent-accessible surface areas, as well as fractal dimensions. The morphological and coordination indices provide strong correlations. Effect of different types of features is analyzed: thermodynamic, geometric, fractal, etc. Properties are molar formation enthalpy, bare molecular surface area, etc., in linear correlation models. Formation enthalpy, etc. distinguish chlorogenic acids molecular structures.

Elemental Classification of Tea Leaves Infusions: Principal Component, Cluster and Meta-analyses

“…Antimicrobial activity of tea tree oil vs. pathogenic bacteria and comparison of its effectiveness with eucalyptus oil, lemongrass oil and conventional antibiotics were informed [26]. Earlier publications in Nereis classified yams [27], lactic acid bacteria (LABs) [28], fruits [29], food spices [30], chlorogenic acids (CGAs) in coffee [31], methylxanthines, cotinine [32], caffeine (caff), its metabolites, nicotine metabolite [33] and tea compounds [34] by PCA, CA and meta-analysis. The main aim of the present report is to develop code learning potentialities, and since tea elements are more naturally described via varying size-structured representation, find general approaches to information processing.…”

QSPR Prediction of Chromatographic Retention Times of Tea Compounds by Bioplastic Evolution

“…In earlier publications, SCAP was used to compute the partition coefficients of porphyrins, phthalocyanines, benzobisthiazoles, fullerenes, acetanilides, local anesthetics (procaine analogues) [21], enzyme lysozyme [22], barbiturates, hydrocarbons (HCs) [23], polystyrene (PS) [24], Fe/S proteins [25], C-nanotubes (CNTs) [26], Dglucopyranoses, polyiodides, polyiodines, and crown ethers [27]. Bioplastic evolution (BPE) and quantitative structure-property relationships (QSPRs) were used for phenylalcohols, 4-alkylanilines [28], aromatics [29], phenylureas [30], pesticides [31], flavonoids [32], isoflavonoids [33], natural sesquiterpene lactones (STLs) [34], coffee chlorogenic acids (CGAs) [35], purine derivative alkaloid methylxanthines (Caff and its metabolites), alkaloid and predominant nicotine metabolite cotinine [36,37], and tea leaf infusions [38]. Mucoadhesive polymer hyaluronan (HA) favors transdermal penetration absorption of model drug Caff [39,40].…”