Sharif Digital Repository

In this study, N-way partial least squares (NPLS) is proposed to correlate comprehensive two-dimensional gas chromatography-time of flight mass spectrometry (GC×GCTOFMS) data of different aromatic oil fractions (fresh and weathered) to their toxicity values. Before NPLS modeling, since drift and wander of baseline interfere with information of sought analytes in GC×GC-TOFMS data, a novel method called two-dimensional asymmetric least squares is thus developed for comprehensive correction of the baseline contributions in both chromatographic dimensions. The algorithmis termed comprehensive because it functions to correct the entire chromatogram in both dimensions and it preserves the... 

Dracocephalum kotschyi essential oils obtained by hydrodistillation (HD), microwave-assisted hydrodistillation (MAHD), and solvent-free microwave extraction (SFME) were investigated by GC-FID (Gas Chromatography-Flame Ionization Detector) and GC-MS (Gas Chromatography-Mass Spectrometry). The percentage of oxygenated compounds was significantly increased from 62.52% in HD to 76.47% in MAHD, and 84.52% in SFME. Conversely, the monoterpene hydrocarbons were decreased from 30.84% in HD to 13.71% in MAHD, and 5.85% in SFME. The main compound in the essential oil obtained by HD is limonene, which accounted for more than 30% of the oil, while the percentage of this compound was reduced to 9.52% in... 

The main aim of this work was to assess the ability of Bayesian multivariate adaptive regression splines (BMARS) and Bayesian radial basis function (BRBF) techniques for modelling the gas chromatographic retention indices of volatile components of Artemisia species. A diverse set of molecular descriptors was calculated and used as descriptor pool for modelling the retention indices. The ability of BMARS and BRBF techniques was explored for the selection of the most relevant descriptors and proper basis functions for modelling. The results revealed that BRBF technique is more reproducible than BMARS for modelling the retention indices and can be used as a method for variable selection and... 

In this paper multivariate response surface methodology (RSM) has been used for the optimization of hydrodistillation-headspace solvent microextraction (HD-HSME) of thymol and carvacrol in Thymus transcaspicus. Quantitative determination of compounds of interest was performed simultaneously using gas chromatography coupled with flame ionization detector (GC-FID). Parameters affecting the extraction efficiency were assessed and the optimized values were 5 min, 2 μL and 3 min for the extraction time, micro-drop volume and cooling time after extraction, respectively. The amounts of analyte extracted increased with plant weight. The calibration curves were linear in the ranges of 6.25-81.25 and... 

Metabolomics is the science of studying small molecules (metabolites) in biological systems with the aim of getting insight into cells, biofluids and organisms. Chemometric methods are powerful tools to address data problems generated in metabolomic studies and to extract valuable information. This review focuses mainly on a range of chemometric methods used for processing of metabolomics data generated from gas chromatography-mass spectrometry (GC-MS) and comprehensive two-dimensional gas chromatography-mass spectrometry (GC × GC-MS). Herein, essential skills used for preprocessing of raw data, multivariate resolution, pattern recognition, variable selection and identification of... 

The gas chromatography retention indices of 100 different components of essential oils, on three columns with stationary phases of different polarities, were used to develop robust quantitative structure-retention relationship (QSRR) models. Two linear models with only one variable, i.e. solvation entropy, were developed, which explain 95 and 94% of variances of the test set for dimethyl silicone and dimethyl silicone with 5% phenyl group columns, respectively. These models are extremely simple and easy to interpret, but they show higher errors compared with more robust models such as partial least square (PLS) and ridge regressions. For the third column (polyethylene glycol (PEG)), 24... 

In this study, a fast and sensitive flow injection μ-solid phase extraction (FI-μ-SPE) technique based on an electrospun polyaniline (PANI) nanocomposite in conjunction with gas chromatography-mass spectrometry (GC-MS) was developed. The PANI-based nanocomposite was synthesized by electrospinning of a solution containing polyvinyl alcohol (PVA)/PANI. The majority of PVA template was subsequently removed from the whole PVA/PANI nanofibers blend by exposing the electrospun nanocomposite to hot water. The homogeneity, porosity and characterization of the electrospun nanofibers were investigated by the scanning electron microscopy (SEM) and Fourier transform infrared (FT-IR) spectroscopy. Due to... 

The objective of the present work is development of joint approximate diagonalization of eigenmatrices (JADE) as a member of independent component analysis (ICA) family, for the analysis of gas chromatography-mass spectrometry (GC–MS) and comprehensive two-dimensional gas chromatography-mass spectrometry (GC × GC–MS) data to address incomplete separation problem occurred during the analysis of complex sample matrices. In this regard, simulated GC–MS and GC × GC–MS data sets with different number of components, different degree of overlap and noise were evaluated. In the case of simultaneous analysis of multiple samples, column-wise augmentation for GC–MS and column-wise super-augmentation... 

In this study, QuEChERS combined with dispersive liquid-liquid microextraction is developed for extraction of ten pesticides in complex sample matrices of water and milk. In this regard, effective factors of proposed extraction technique combined with gas chromatography with flame ionization detector were designed, modeled, and optimized using central composite design, multiple linear regression, and Nelder–Mead simplex optimization. Later, univariate calibration model for ten pesticides was developed in concentration range of 0.5–100 ng/mL. Surprisingly, quadratic calibration behavior was observed for some of the pesticides. In this regard, Mandel's test was used for evaluating linearity... 

S. lanata has been traditionally used as a medicinal plant due to its various biological activities such as antioxidant activity. Therefore, identification and quality control studies of this plant are of great importance. To this end, gas chromatography (GC) combined with chemometrics was proposed for fingerprint analysis of S. lanata samples. This study sought to classify GC fingerprints of twenty-eight S. lanata samples from eight different regions of Iran and more importantly, to correlate fingerprints to the antioxidant activity to select S. lanata volatile antioxidant markers. S. lanata samples were classified into five and three classes using partial least squares-discriminant... 

Mean field independent component analysis (MF-ICA) along with other chemometric techniques was proposed for obtaining more information from multi-component gas chromatographic-mass spectrometric (GC-MS) signals of essential oils (mandarin and lemon as examples). Using these techniques, some fundamental problems during the GC-MS analysis of essential oils such as varying baseline, presence of different types of noise and co-elution have been solved. The parameters affecting MF-ICA algorithm were screened using a 25 factorial design. The optimum conditions for MF-ICA algorithm were followed by deconvolution of complex GC-MS peak clusters. The number of independent components (ICs) (chemical... 

The performances of gas chromatography with mass spectrometry and of comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry are examined through the comparison of Daphnia magna metabolic profiles. Gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with mass spectrometry were used to compare the concentration changes of metabolites under saline conditions. In this regard, a chemometric strategy based on wavelet compression and multivariate curve resolution–alternating least squares is used to compare the performances of gas chromatography with mass spectrometry and comprehensive two-dimensional gas chromatography with...