Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils

Abstract

Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q 2 ) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.

Composition and potential of Tanacetum haussknechtii Bornm. Grierson as antioxidant and inhibitor of acetylcholinesterase, tyrosinase, and α-amylase enzymes

“…Moreover, 7 mM ABTS and 2.5 mM K 2 S 2 O 8 dissolved in 10 mL ultrapure water were incubated in the dark for 16 h at room temperature to create ABTS •+ free radical cation. Prior to the assay, the ABTS •+ solution was diluted with 1497 1497 [56] α-Copaene 0.7 1.0 a,b,c 8.…”

Structures, Occurrences and Biosynthesis of 11,12,13-Tri-nor-Sesquiterpenes, an Intriguing Class of Bioactive Metabolites

“…Two new tri-nor-eremophilane sesquiterpenes, (2R,5R,8S,8aR)-1,2,3,5,6,7,8,8a-octahydro-5-hydroxy-8,8a-dimethyl-3-oxonaphthalen-2-yl acetate (46) and (4aS,5S,8R)-5,6,7,8-tetrahydro-3,8-dihydroxy-4a,5-dimethylnaphthalen-2(4aH)-one (50), were isolated and identified as part of a study of the chemical components of the roots of Ligularia sagitta collected from the Gannan Tibet Autonomous Region in the Gansu Province of China (Figure 6) [196]. This compound 50 was also identified from the aerial parts of Ligularia sagitta [195].…”

“…It has also been extracted from Rubus rosifolius [ 25 , 26 ], a Pimpinella species [ 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 ], species of Skimmia [ 19 , 54 , 55 , 56 , 57 , 58 , 59 , 60 ], Chloroxylon swietenia [ 61 ] and other plant species.…”

“…Some essential oils in which isogeijerene C ( 8 ) was detected exhibited anti-larval activity [ 98 ] and antioxidant, antimicrobial, anti-inflammatory and antifungal properties [ 95 , 99 , 100 ]. Isogeijerene C ( 8 ) has also been detected in the essential oil of Pimpinella species [ 41 , 42 , 43 , 45 , 50 , 101 ], Agathosma species [ 99 ], Aspilia africana [ 102 ], Hymenocrater longiflorus [ 98 , 100 ] and Eupatorium odoratum Linn [ 95 ].…”

Prediction of polar surface area of drug molecules: A QSPR approach

“…GA consist of the following basic steps: (1) A chromosome is represented by a binary bit string and an initial population of chromosomes is created in a random way; (2) A value for the fitness function of each chromosome is evaluated; (3) Based on the values of the fitness functions, the chromosomes of the next generation are produced by selection, crossover and mutation operations. The fitness function was proposed by Depczynski et al [40] The parameters for the algorithm are reported in Table 2.…”