Sharif Digital Repository

In the present work, the abilities of five different variable selection methods including recursive partial least squares (rPLS), variable importance in projection (VIP), selectivity ratio (SR), significance multivariate correlation (sMC), and PLS loading weights were evaluated on the supervised classification of gas chromatographic fingerprints of saffron using PLS-discriminant analysis (PLS-DA). In this regard, eighty-three saffron samples analyzed by gas chromatography-flam ionization detector (GC-FID), were used as a case study. The GC-FID chromatograms of saffron samples were baseline corrected and aligned using asymmetric least squares (AsLS) and correlation optimized warping (COW)... 

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... 

Gas chromatography-mass spectrometry (GC-MS) combined with Chemometric resolution techniques were proposed as a method for the analysis of volatile components of Iranian damask rose oil. The essential oil of damask rose was extracted using hydrodistillation method and analyzed with GC-MS in optimized conditions. A total of 70 components were identified using similarity searches between mass spectra and MS database. This number was extended to 95 components with concentrations higher than 0.01% accounting for 94.75% of the total relative content using Chemometric techniques. For the first time in this work, an approach based upon subspace comparison is used for determination of the chemical... 

Gas chromatography-mass spectrometry combined with iterative and non-iterative resolution methods was used to characterize the essential oil components of Iranian cumin and caraway. Orthogonal projection resolution (OPR) as a non-iterative and distance-selection-multivariate curve resolution-alternative least squares (DS-MCR-ALS) as an iterative method were used as auxiliary means to the analysis in the case of overlapping peaks. A total of 19 and 39 components were identified by direct similarity searches for cumin and caraway oils, respectively. These numbers were extended to 49 and 98 components, respectively with the help of chemometric techniques. Major constituents in cumin are... 

The essential oil components of geranium oil cultivated in center of Iran were identified and determined using gas chromatography-mass spectrometry data combined with the chemometric resolution techniques. A total of 61 components accounting for 91.51% were identified using similarity searches between the mass spectra and MS database. This number was extended to 85 components using chemometric techniques. Various chemometric methods such as morphological scores, simplified Borgen method (SBM) and fixed size moving window evolving factor analysis (FSMWEFA) were used for determining the number of components, pure variables, zero concentration and selective regions. Then the overlapping peak... 

In the present study, multivariate analytical figures of merit (AFOM) for three well-known second-order calibration algorithms, parallel factor analysis (PARAFAC), PARAFAC2 and multivariate curve resolution-alternating least squares (MCR-ALS), were investigated in simulated hyphenated chromatographic systems including different artifacts (e.g., noise and peak shifts). Different two- and three-component systems with interferences were simulated. Resolved profiles from the target components were used to build calibration curves and to calculate the multivariate AFOMs, sensitivity (SEN), analytical sensitivity (γ), selectivity (SEL) and limit of detection (LOD). The obtained AFOMs for different... 

This paper focuses on characterization of the components of Iranian rosemary essential oil using gas chromatography-mass spectrometry (GC-MS). Multivariate curve resolution (MCR) approach was used to overcome the problem of background, baseline offset and overlapping/embedded peaks in GC-MS. The analysis of GC-MS data revealed that sixty eight components exist in the rosemary essential oil. However, with the help of MCR this number was extended to ninety nine components with concentrations higher than 0.01%, which accounts for 98.23% of the total relative content of the rosemary essential oil. The most important constituents of the Iranian rosemary are 1,8-cineole (23.47%), α-pinene... 

In analysis of complex natural matrices by gas chromatography-mass spectrometry (GC-MS), many disturbing factors such as baseline drift, spectral background, homoscedastic and heteroscedastic noise, peak shape deformation (non-Gaussian peaks), low S/N ratio and co-elution (overlapped and/or embedded peaks) lead the researchers to handle them to serve time, money and experimental efforts. This study aimed to improve the GC-MS analysis of complex natural matrices utilizing multivariate curve resolution (MCR) methods. In addition, to assess the peak purity of the two-dimensional data, a method called variable size moving window-evolving factor analysis (VSMW-EFA) is introduced and examined. The... 

The components of Iranian spearmint essential oil were identified and quantified using gas chromatography-mass spectrometry (GC-MS) combined with chemometric tools. A multivariate curve resolution (MCR) approach was used to overcome the problems of background, baseline offset and overlapping/embedded peaks in GC-MS. The peaks were resolved using heuristic evolving latent projection (HELP) and multivariate curve resolution-alternating least squares (MCR-ALS) techniques. A new pure variable selection method named multivariate curve resolution-objective function equal to zero (MCR-FEQZ) is introduced and was applied in this work. The performance of this technique was evaluated and confirmed... 

Multivariate curve resolution (MCR) and multivariate clustering methods along with other chemometric methods are proposed to improve the analysis of gas chromatography-mass spectrometry (GC-MS) fingerprints of secondary metabolites in citrus fruits peels. In this way, chromatographic problems such as baseline/background contribution, low S/N peaks, asymmetric peaks, retention time shifts, and co-elution (overlapped and embedded peaks) occurred during GC-MS analysis of chromatographic fingerprints are solved using the proposed strategy. In this study, first, informative GC-MS fingerprints of citrus secondary metabolites are generated and then, whole data sets are segmented to some... 

In salting-out liquid-liquid extraction (SALLE) technique, water-miscible organic solvents are used for extraction of polar analytes from saline solutions. In this study, for the first time, a coupled 1-mL syringes system was utilized to perform a miniaturized SALLE method. Sulfanilamide antibiotic was extracted and determined via the developed method followed by high performance liquid chromatography-ultraviolet detection (HPLC-UV). The extraction process was carried out by rapid shooting of acetonitrile as extraction solvent (syringe B) into saline aqueous sample solution (syringe A), and then the shooting was repeated several times at a rate of 1 cycle s-1. Thereby, an extremely large... 

A simple ultrasound-assisted dispersive micro-solid phase extraction method based on graphene-oxide (GO) nanosorbents (UAD-μ-SPE), followed by high performance liquid chromatography-ultraviolet detection (HPLC-UV) was developed for the simultaneous determination of theophylline, theobromine and caffeine in different infusion tea samples. GO was synthesized by Hummers method and characterized with field emission-scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), and Fourier transform infrared (FT-IR) spectroscopy. The GO sorbent was dispersed in the sample solution with the assistance of ultrasound to enhance adsorption and desorption performance and rates. The main parameters... 

Four 5-, 10-, 20- and 30-story moment frames, representing low-, mid-, and two high-rise structures, were subjected to a great number of idealized directivity pulses. The amplitudes and periods of pulses vary from 0.02 g to 1.0 g and 0.5 to 12 sec, respectively. Over 1400 nonlinear dynamic analyses of low- to high-rise moment frames were performed which were feasible through using modified fish-bone model. The distribution of interstory drift along the height was studied and two applied contours were proposed: (i) the maximum interstory drift contour, and (ii) the critical story contour. These contours were demonstrated versus the ratio of natural period of the structure to the pulse period... 

In this article singular points of a parallel manipulator are obtained based on a novel geometrical method. Here we introduce the constrained plain method (CPM) and some of its application in parallel mechanism. Given the definition of constraint plane (CP) and infinite constraint plane (ICP) the dependency conditions of constraints is achieved with the use of a new theorem based on the Ceva geometrical theorem. The direction of angular velocity of a body is achieved by having three ICPs with the use of another theorem. Finally, with the use of the above two novel theorems singularities of the 3UPF_PU mechanism are obtained. It should be emphasized that this method is completely geometrical,... 

An analytical model is proposed to study the effect of particle size on melting enthalpy and entropy of metallic nanoparticles (NPs). The Mott's and Regel's equations for melting entropy in the combination of core average coordination number (CAC) and surface average coordination number (SAC) of freestanding NPs are considered. Clusters of icosahedral (IC), body centered cubic (BCC), and body centered tetragonal (BCT) structure without any vacancies and defects are modeled. Using the variable coordination number made this model to be in good agreement with experimental and molecular dynamic (MD) results of different crystal structures. The model predicts melting entropy and enthalpy of... 

Grinding is widely used for manufacturing of components that require fine surface finish and good dimensional accuracy. In this study a thermo-mechanical finite element analysis is conducted to find out how grinding parameters can affect temperature and residual stress distribution in the workpiece. Results of parametric study presented in this work indicate, by carefully selecting the grinding parameters, minimum thermal and mechanical damage can be achieved. Higher workpiece velocities produce higher surface residual stress. By increasing depths of cut, depth of tensile residual stresses increases. Convection heat coefficient does not have any considerable effect on surface residual stress... 

Adaptive Noise Cancellation (ANC) is a well-known technique for background noise reduction in automobile and vehicular environments. The noise fields in automobile and other vehicle interior obey the diffuse noise field model closely. On the other hand, the ANC does not provide sufficient noise reduction in the diffuse noise fields. In this paper, a new multistage post-filter is designed for ANC as a solution to diffuse noise conditions. The designed post-filter is a single channel Linear Prediction (LP) based speech enhancement system. The LP is performed by an adaptive lattice filter and attempts to extract speech components by using intermediate ANC signals. The post-filter has no... 

Shot peening is widely used to improve the fretting fatigue strength of critical surfaces. Fretting fatigue occurs in contacting parts that are subjected to fluctuating loads and sliding movements at the same time. This paper presents a sequential finite element simulation to investigate the shot peening effects on normal stress, shear stress, bulk stress and slip amplitude, which are considered to be the controlling parameters of fretting damage. The results demonstrated that among the modifications related to shot peening, compressive residual stress has a dominant effect on the fretting parameters  

Attitude and vibration control of a general form of flexible satellites is addressed in this paper. Partial differential dynamic equations are derived considering new details such as multi sectioned solar panels and elastic connections between main hub and solar panels. Boundary control approach is adopted to eliminate simplification errors of discrete models, using just one actuator in the hub. Asymptotic stability of attitude dynamics is proved for a group of boundary controllers and necessary conditions for asymptotic stability of vibrations are discussed. Being independent of modeling accuracy and using easily measurable feedbacks are among advantages of the proposed class of... 

Characterization and calcination behavior of a low-grade manganese ore, as a part of Mn ferroalloys production, was studied by XRF, ex-situ XRD, in-situ XRD, and SEM-EDS techniques. Calcination experiments were carried out at and up to 900 °C (1173 K) in air and argon atmospheres. The samples were in particles and powder forms. The results indicated that both quartz and calcite phases in the ore exhibit a bimodal spatial distribution; as relatively large regions and finely distributed in the Mn- and Fe-containing phases. By Rietveld analysis of the in-situ XRD data, the reactions occurring upon heating during the calcination process were deduced. Thermal decomposition and reactive diffusion...