Lebanov, Leo published the artcileComprehensive characterization of ylang-ylang essential oils according to distillation time, origin, and chemical composition using a multivariate approach applied to average mass spectra and segmented average mass spectral data, SDS of cas: 140-11-4, the main research area is ylang essential oil composition mass spectra data multivariate; Average mass spectrum; Gas chromatography mass spectrometry; Multivariate statistical analysis; Quality control; Ylang-ylang essential oil.
Analyses of the complex essential oil samples using gas chromatog. hyphenated with mass spectrometry (GC-MS) generate large three-way data arrays. Processing such large data sets and extracting meaningful information in the metabolic studies of natural products requires application of multivariate statistical techniques (MSTs). From the GC-MS raw data several different input data sets for the MSTs can be created, including total chromatogram average mass spectra (TCAMS), segmented average mass spectra (SAMS) and chem. composition Herein, we compared the performance of MSTs on average mass spectrum based data sets, TCAMS and SAMS, against chem. composition and attenuated total reflectance – Fourier transformation IR (ATR-FTIR) spectroscopy in the evaluation of quality of ylang-ylang essential oils, based on their grade, geog. origin and chem. composition, using principal component anal. (PCA), partial least squares regression (PLS) and discriminatory anal. (PLS-DA). PCA based on TCAMS, SAMS and chem. composition showed clear trends amongst the samples based on increase in grade (distillation time). PLS-DA applied to TCAMS, SAMS and ATR-FTIR discriminated between all geog. origins. Predicted relative abundances of the 18 most important compounds, using PLS regression models on TCAMS, SAMS and ATR-FTIR, were successfully applied to ylang-ylang essential oil quality assessment based on comparison with the ISO 3063:2004 standard, where the SAMS data set showed superior performance, compared to other data sets.
Journal of Chromatography A published new progress about Composition. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, SDS of cas: 140-11-4.
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