Loading...
Search for: multivariate-curve-resolution
0.01 seconds
Total 43 records

    Detecting intermediate particles in the growth of colloidal zinc oxide nanoparticles in different chemical routes using MCR-ALS

    , Article Journal of Chemometrics ; Volume 27, Issue 10 , 2013 , Pages 353-358 ; 08869383 (ISSN) Hormozi Nezhad, M. R ; Jalali Heravi, M ; Kafrashi, F ; Sharif University of Technology
    2013
    Abstract
    Zinc oxide (ZnO) nanoparticles have been used in a wide-ranging of applications such as transparent UV protection, light emitting diodes, sensors and photovoltaic cells. Many applications of ZnO nanoparticles could be improved by changing the particle size, shape and morphology. Therefore, studying the mechanism of shape evolution is crucial for size and shape controlled synthesis of nanocrystaline ZnO particles. As an alternative to sophisticated techniques such as transmission electron microscopy (TEM) and X-ray powder diffraction (XRD), commonly used for studying nanoparticles evolution, we herein employed UV/Vis spectroscopy for monitoring the evolution process of the ZnO nanocrystals... 

    Chemometrics-assisted gas chromatographic-mass spectrometric analysis of volatile components of olive leaf oil

    , Article Journal of the Iranian Chemical Society ; Volume 10, Issue 1 , 2013 , Pages 169-179 ; 1735207X (ISSN) Konoz, E ; Abbasi, A ; Moazeni, R. S ; Parastar, H ; Jalali Heravi, M ; Sharif University of Technology
    2013
    Abstract
    Iranian olive leaf essential oil components were extracted by microwave-assisted hydrodistillation and analyzed using gas chromatography-mass spectrometry. Ninety-seven components were identified by direct similarity searches for olive leaf essential oil. Chemometrics was used to find more components with the help of multivariate curve resolution methods. Eigenvalues-based methods and Malinowski functions were used for chemical rank determination of GC-MS data. Multivariate curve resolution-alternative least squares as an iterative method was used for resolving the overlapped and embedded peaks. With the use of this method the number of 97 components was extended to 127 components. Major... 

    Multivariate Curve Resolution Methods for Qualitative and Quantitative Analysis in Analytical Chemistry

    , Article Data Handling in Science and Technology ; Volume 29 , 2015 , Pages 393-345 ; 09223487 (ISSN) ; 9780444635273 (ISBN) Parastar, H ; Sharif University of Technology
    Abstract
    Owing to the fact that obtaining useful information from complex analytical systems is one of the keys to make correct decisions about the systems under study, in this chapter, the capabilities and versatility of multivariate curve resolution (MCR) methods are discussed in light of the nowadays issues in qualitative and quantitative analysis in analytical chemistry. In this regard, classification of MCR methods, data structures, data arrangement, bilinear model, and pros and cons of MCR methods is presented. Then, MCR scenarios for qualitative and quantitative purposes in analytical chemistry are discussed in the course of some of the recent applications of MCR methods. Furthermore,... 

    Thorough analysis of Iranian spearmint essential oil: Combination of chemometrics and gas chromatography-mass spectrometry

    , Article Analytical Methods ; Vol. 6, Issue. 17 , 2014 , Pages 6753-6759 ; ISSN: 17599660 Jalali Heravi, M ; Moazeni-Pourasil, R. S ; Sereshti, H ; Sharif University of Technology
    Abstract
    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... 

    Comparative study of partial least squares and multivariate curve resolution for simultaneous spectrophotometric determination of pharmaceuticals in environmental samples

    , Article RSC Advances ; Volume 5, Issue 86 , Aug , 2015 , Pages 70017-70024 ; 20462069 (ISSN) Parastar, H ; Shaye, H ; Sharif University of Technology
    Royal Society of Chemistry  2015
    Abstract
    The potentials of partial least squares regression (PLSR) and multivariate curve resolution alternating least squares (MCR-ALS) are evaluated for the simultaneous determination of diclofenac (DCF), naproxen (NAP), mefenamic acid (MEF) and carbamazepine (CBZ) as target analytes and gemfibrozil (GEM) as an interference in synthetic and real environmental samples. The analysis of first-order UV-Vis spectra is performed using PLSR with different variable selection methods, which include variable importance in projection (VIP), recursive weighted partial least squares (rPLS), regression coefficient (RV) and uninformative variable elimination (UVE), and using MCR-ALS with correlation constraint... 

    Development and Application of Multivariate Curve Resolution Techniques for the Analysis of Complex Chromatographic Data

    , Ph.D. Dissertation Sharif University of Technology Parastar Shahri, Hadi (Author) ; Jalali Heravi, Mahdi (Supervisor)
    Abstract
    In recent years, chromatographic techniques as one of the most important analytical techniques have been greatly developed from instrumentation and data volume point of views. On the other side, multivariate curve resolution (MCR) techniques as a branch of chemometrics have potential for the analysis of multivariate and huge data sets. In addition, MCR methods have been developed very fast in these years and their potential have been shown in the analysis of different types of chemical data. Thus, combination of sophisticated chromatographic techniques (e.g. gas chromatography-mass spectrometry (GC-MS) or comprehensive two-dimensional gas chromatography (GC×GC)) with MCR techniques can be... 

    Multivariate curve resolution-particle swarm optimization: A high-throughput approach to exploit pure information from multi-component hyphenated chromatographic signals

    , Article Analytica Chimica Acta ; Volume 772 , 2013 , Pages 16-25 ; 00032670 (ISSN) Parastar, H ; Ebrahimi Najafabadi, H ; Jalali Heravi, M ; Sharif University of Technology
    2013
    Abstract
    Multivariate curve resolution-particle swarm optimization (MCR-PSO) algorithm is proposed to exploit pure chromatographic and spectroscopic information from multi-component hyphenated chromatographic signals. This new MCR method is based on rotation of mathematically unique PCA solutions into the chemically meaningful MCR solutions. To obtain a proper rotation matrix, an objective function based on non-fulfillment of constraints is defined and is optimized using particle swarm optimization (PSO) algorithm. Initial values of rotation matrix are calculated using local rank analysis and heuristic evolving latent projection (HELP) method. The ability of MCR-PSO in resolving the chromatographic... 

    Is independent component analysis appropriate for multivariate resolution in analytical chemistry?

    , Article TrAC - Trends in Analytical Chemistry ; Volume 31 , 2012 , Pages 134-143 ; 01659936 (ISSN) Parastar, H ; Jalali Heravi, M ; Tauler, R ; Sharif University of Technology
    2012
    Abstract
    In this article, we examine Independent Component Analysis (ICA) and the concept of Mutual information (MI) as a quantitative measure of independence from the point of view of analytical chemistry. We compare results obtained by different ICA methods with results obtained by Multivariate Curve Resolution Alternating Least Squares (MCR-ALS). These results have shown that, when non-negativity constraints are applied, values of MI increase considerably and the resolved components cannot anymore be considered to be independent (i.e. they can only be considered to be the " least dependent" components). MI values of profiles resolved by MCR-ALS and ICA did not differ significantly when... 

    Second-order calibration for simultaneous determination of pharmaceuticals in water samples by solid-phase extraction and fast high-performance liquid chromatography with diode array detector

    , Article Chemometrics and Intelligent Laboratory Systems ; Vol. 137, issue , 2014 , pp. 146-154 ; ISSN: 01697439 Akvan, N ; Parastar, H ; Sharif University of Technology
    Abstract
    A fast high-performance liquid chromatography-diode array detection (HPLC-DAD) approach combined to solid phase extraction (SPE) as a pre-concentration step is developed for simultaneous determination of five selected pharmaceuticals (carbamazepine, naproxen, diclofenac, gemfibrozil and mefenamic acid) in water samples. The effective factors on the efficiency of SPE procedure are optimized using faced-centered central composite design (FCCD). In addition, multi-response optimization by using Derringer's desirability function is used to find the optimum experimental conditions for extraction of analytes from well and river waters. Due to the complexity of water matrices and the presence of... 

    Conventional and Hyperspectral Imaging Combined with Chemometric Techniques for Rice Authentication

    , M.Sc. Thesis Sharif University of Technology Dehbasteh, Maryam (Author) ; Parastar Shahri, Hadi (Supervisor)
    Abstract
    Fast, non-destructive and reliable methods for food authentication purposes have been deemed important in recent years. The hyperspectral imaging technique (HSI) is a powerful method in this field, allowing the study of different features such as size, color, texture. Comprehensive interpretation is crucial, and utilizing chemometric methods enhances data interpretation. Rice is a vital and strategic food source for nearly half of the world, with Asia, particularly Iran, being a leading producer and exporter. Various types of rice fraud exist, including the mixing of high-quality and low-quality varieties, sold at a high cost. The present project aims to determine the geographical origin and... 

    Handheld NIR Spectroscopy and Hyperspectral Imaging in Combination with Chemometrics for Determination of Active Pharmaceutical Ingredient in Warfarin, Metformin and Nitroglycerin

    , M.Sc. Thesis Sharif University of Technology Bolhassani, Zahra (Author) ; Parastar Shahri, Hadi (Supervisor)
    Abstract
    With the expansion of the pharmaceutical market and the increasing likelihood of distributing substandard medicines, it is necessary to develop methods for rapid, timely, and non-destructive analysis. These methods should enable the assessment of qualitative features such as the amount of active substance and the homogeneous distribution of materials at various stages of drug manufacturing. In this regard, numerous studies have been conducted using spectroscopy and hyperspectral imaging, particularly in the visible and near-infrared regions. The challenge here is that active ingredients in medicine and excipients look very similar in this region. They're usually white powders, and the weak... 

    Chemometrics-assisted GC-MS analysis of volatile and semi-volatile constituents of elettaria cardamomum

    , Article Food Analytical Methods ; Vol. 7, issue. 9 , 2014 , pp. 1745-1754 ; ISSN: 1936-9751 Asadollahi-Baboli, M ; Mani-Varnosfaderani, A ; Sharif University of Technology
    Abstract
    Multivariate curve resolutions (MCR) along with other chemometric techniques are proposed to improve the analysis of Iranian Elettaria cardamomum (E. cardamom) essential oil with gas chromatography-mass spectrometry (GC-MS). In addition, multivariate curve resolution-alternating least squares (MCR-ALS) is used to obtain pure elution and mass spectral profiles for the components present in each chromatographic segment as well as their relative concentrations. This strategy was also used to overcome the problems of baseline offset, asymmetric peaks, retention time shifts, and overlapped and embedded peaks occurring during GC-MS analysis. The analysis of GC-MS data revealed that 42 components... 

    Comprehensive two-dimensional gas chromatography (GC×GC) retention time shift correction and modeling using bilinear peak alignment, correlation optimized shifting and multivariate curve resolution

    , Article Chemometrics and Intelligent Laboratory Systems ; Volume 117 , 2012 , Pages 80-91 ; 01697439 (ISSN) Parastar, H ; Jalali Heravi, M ; Tauler, R ; Sharif University of Technology
    Elsevier  2012
    Abstract
    A combination of peak alignment methods and multivariate curve resolution (MCR) is proposed for handling retention time shifts and modeling of comprehensive two-dimensional gas chromatographic (GC × GC) data in the case of univariate detection systems such as in flame ionization detection (FID) or in total ion current mass spectrometry (TIC-MS) detection. A new bilinear peak alignment (BPA) method, based on MCR, is first proposed to correct for progressive within run retention time shifts in GC × GC due to temperature programming effects on second chromatographic dimension. The performance of the proposed peak alignment method is compared to that of the correlation optimized warping (COW)... 

    Synthesis, crystal structure, DFT calculation and DNA binding studies of new water-soluble derivatives of dppz

    , Article Journal of Molecular Structure ; Volume 1145 , 2017 , Pages 141-151 ; 00222860 (ISSN) Aminzadeh, M ; Eslami, A ; Kia, R ; Aleeshah, R ; Sharif University of Technology
    Abstract
    Diquaternarization of dipyrido-[2,3-a:2′,3′-c]-phenazine,(dppz) and its analogous dipyrido-[2,3-a:2′,3′-c]-dimethylphenazine,(dppx) using 1,3-dibromopropane afford new water-soluble derivatives of phenazine, propylene-bipyridyldiylium-phenazine (1) and propylene-bipyridyldiylium-dimethylphenazine (2). The compounds have been characterized by means of FT-IR, NMR, elemental analysis and conductometric measurements and their structure were determined by X-ray crystallography. The experimental studies on the compounds have been accompanied computationally by Density Functional Theory (DFT) calculations. The DNA binding properties of both compounds to calf thymus DNA (ctDNA) were investigated by... 

    Determination of Saffron Adulteration Thorough the Package Using Hyperspectral Imaging and Chemometric Techniques

    , M.Sc. Thesis Sharif University of Technology Ostovar, Mona (Author) ; Parastar Shahri, Hadi (Supervisor)
    Abstract
    These days, food authenticity has become a major challenge because food health directly affects human health. The importance of authenticity is highlighted when we are faced with foods with higher nutritional and economic value. Saffron is an important example of spices because in addition to having food coloring and flavoring properties, it also has numerous health benefits, but it has limited production and high price. Therefore, with the options available and cheaper to be replaced. Thus, among the various spices, cheating in saffron has the fourth place. Hyperspectral Imaging (HSI) has been developed for food safety industrial applications. This technique combines spectroscopy and... 

    Evaluating the Ability of Deep Learning Algorithms to Improve Qualitative and Quantitative Chromatographic Analyses

    , M.Sc. Thesis Sharif University of Technology Piltan Eraghi, Mahsa (Author) ; Parastar Shahri, Hadi (Supervisor)
    Abstract
    In recent years, comprehensive two-dimensional gas chromatography (GC×GC) has been widely used, especially in the separation and measurement of complex mixtures, due to its features such as higher peak capacity and better resolution in separation than usual chromatography methods, which the mixture analysis of polycyclic aromatic hydroarbons (PAHs) compounds have been targeted in this study. One of the main challenges in this field is the large amount of data and the qualitative and quantitative interpretation of the resulting data. Therefore, the identification, separation and quantitative measurement of species in this field is important, especially in the presence of interference in the... 

    A second-order advantage achieved with the aid of gold nanoparticle catalytic activity. Determination of nitrophenol isomers in binary mixtures

    , Article Analytical Methods ; Vol. 6, issue. 9 , Feb , 2014 , pp. 3056-3064 ; ISSN: 17599660 Rabbani, F ; Abdollahi, H ; Hormozi-Nezhad, M. R ; Sharif University of Technology
    Abstract
    A novel, simple and rapid spectrophotometric method for the determination of nitrophenol (NP) isomer mixtures based on the catalytic activity of gold nanoparticles is described. Gold nanoparticle (∼13 nm) solution was used to catalyze the reduction of NP isomers to aminophenols with an excess amount of NaBH4. The second-order data were obtained by spectrophotometrically monitoring the reduction process of NP isomers. So, multivariate curve resolution optimized by alternative least squares (MCR-ALS) was used to analyze such data. MCR-ALS, an appropriate second-order method, can exploit the so-called 'second order advantage' (the ability to determine in the presence of uncalibrated... 

    Colorimetric detection of glutathione based on transverse overgrowth of high aspect ratio gold nanorods investigated by MCR-ALS

    , Article RSC Advances ; Volume 5, Issue 101 , 2015 , Pages 82906-82915 ; 20462069 (ISSN) Fahimi Kashani, N ; Shadabipour, P ; Hormozi-Nezhad, M. R ; Sharif University of Technology
    Royal Society of Chemistry  2015
    Abstract
    In this paper, we present a simple platform for colorimetric detection of glutathione using gold nanorods (AR ∼ 6.5 ± 0.2) as a plasmonic sensor. The functional mechanism of the sensor is based on shifts of longitudinal plasmon resonance during selective transverse overgrowth induced by preferential binding of glutathione at the nanorod tips. Under the optimum conditions, a calibration curve showed two linear regimes at the range of 50 nM to 20 μM of glutathione with a detection limit as low as 40 nM. The nanosensor maintains relatively high selectivity for determination of glutathione in the presence of several other amino acids. However, cysteine at similar concentration levels strongly... 

    Analysis of olive fruit essential oil: Application of gas chromatography-mass spectrometry combined with chemometrics

    , Article International Journal of Food Properties ; Volume 18, Issue 2 , Aug , 2015 , Pages 316-331 ; 10942912 (ISSN) Konoz, E ; Abbasi, A ; Parastar, H ; Moazeni, R. S ; Jalali Heravi, M ; Sharif University of Technology
    Taylor and Francis Inc  2015
    Abstract
    The extracted Iranian olive fruit essential oil was analyzed using gas chromatography-mass spectrometry. Multivariate curve resolution-alternative least squares approach was used to overcome the problem of background, baseline offset and overlapping/embedded peaks in gas chromatography-mass spectrometry. The analysis of gas chromatography-mass spectrometry data revealed that 90 components exist in the olive fruit essential oil. However, with the help of multivariate curve resolution-alternative least squares this number was extended to 141 components with concentrations higher than 0.01%. Major constituents in the olive fruit oil are 2-dodecenal (16.88%), 2-undecenal (10.71%), ethyl oleate... 

    Chromatographic fingerprint analysis of secondary metabolites in citrus fruits peels using gas chromatography-mass spectrometry combined with advanced chemometric methods

    , Article Journal of Chromatography A ; Volume 1251 , 2012 , Pages 176-187 ; 00219673 (ISSN) Parastar, H ; Jalali Heravi, M ; Sereshti, H ; Mani Varnosfaderani, A ; Sharif University of Technology
    2012
    Abstract
    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...