Chemistry / Kimya
Permanent URI for this collectionhttps://hdl.handle.net/11147/4072
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Article Citation - WoS: 37Citation - Scopus: 41Determination of Olive Oil Adulteration With Vegetable Oils by Near Infrared Spectroscopy Coupled With Multivariate Calibration(SAGE Publications, 2010) Öztürk, Betül; Yalçın, Ayşegül; Özdemir, DurmuşThere has been growing public awareness about the health benefits of olive oil throughout the world in recent years, resulting in a significant increase in its consumption as part of the daily diet This demand has attracted fraudulent attempts to market olive oil which has been adulterated with cheaper oils. This study focuses on the near infrared (NIR) spectroscopic determination of adulteration of olive oil by vegetable oils using multivariate calibration. The binary, ternary and quaternary mixtures of olive, soybean, cotton, corn, canola and sunflower oils were prepared using a random design. The absorbance spectra of these synthetic samples were measured by a near infrared (NIR) spectrometer. A genetic algorithm-based variable selection algorithm, coupled with an inverse least squares multivariate calibration method (GILS) was used to build calibration models for possible adulterants and olive oil in the adulterated mixtures The correlation coefficients of actual versus predicted concentrations resulting from multivariate calibration models for the different oils were between 0 90 and 0.99 The results demonstrated that NIR spectroscopy in conjunction with the GILS method makes it possible to determine the adulteration of olive oils regardless of adulterant vegetable oils over a wide range of concentrations.Article Citation - WoS: 43Citation - Scopus: 48Determination of Honey Adulteration With Beet Sugar and Corn Syrup Using Infrared Spectroscopy and Genetic-Algorithm Multivariate Calibration(Wiley, 2018) Başar, Başak; Özdemir, DurmuşBACKGROUND Fourier transform infrared spectroscopy (FTIR) equipped with attenuated total reflectance accessory was used to determine honey adulteration. Adulterated honey samples were prepared by adding corn syrup, beet sugar and water as adulterants to the pure honey samples in various amounts. The spectra of adulterated and pure honey samples (n = 209) were recorded between 4000 and 600 cm(-1) wavenumber range. RESULTS CONCLUSION Genetic-algorithm-based inverse least squares (GILS) and partial least squares (PLS) methods were used to determine honey content and amount of adulterants. Results indicated that the multivariate calibration generated with GILS could produce successful models with standard error of cross-validation in the range 0.97-2.52%, and standard error of prediction between 0.90 and 2.19% (% w/w) for all the components contained in the adulterated samples. Similar results were obtained with PLS, generating slightly larger standard error of cross-validation and standard error of prediction values. The fact that the models were generated with several honey samples coming from various different botanical and geographical origins, quite successful results were obtained for the detection of adulterated honey samples with a simple Fourier transform infrared spectroscopy technique. Having a genetic algorithm for variable selection helped to build somewhat better models with GILS compared with PLS. (c) 2018 Society of Chemical IndustryConference Object Determination of Aluminum Rolling Oil and Machinery Oil Residues on Finished Aluminum Sheet and Foil Using Elemental Analysis and Fourier Transform Infrared Spectroscopy Coupled With Multivariate Calibration(John Wiley and Sons Inc., 2014) İnanç Uçar, Özlem; Mollaoğlu Altuner, Hatice; Günyüz, Mert; Dündar, Mustafa Murat; Özdemir, DurmuşThe surface characteristics of rolled aluminum products such as sheets and foils are strongly affected by the particular rolling process and the type of aluminum rolling oil compositions. After the rolling process, coiled aluminum sheets and foils undergoes annealing to form desired crystal structure and remove the rolling oil residues. Depending on the time and the temperature that rolled aluminum exposed for annealing, rolling oil residues are mostly removed from the coiled aluminum products but if there is any contamination in rolling oil due to hydraulic and gearing parts of the rolling systems these heavier oils are not easily evaporates from the aluminum surfaces especially inner parts of the coiled aluminum sheets and foils. These rolling oil contaminants create serious problems for the some specific applications of these aluminum products in certain industries such as automotive and coating as remaining thin oil layer prevents proper painting and coating. Therefore, it is very crucial for the rolling industry to be able to monitor the heavy oil contamination on the rolled products and determine the source of these contaminants .In this study, it was aimed to develop a nondestructive infrared spectroscopic method combined with chemometric multivariate calibration techniques for the quantitative determination of rolling oil residues and contaminants on the rolled aluminum products. To be able to generate multivariate calibration methods, an industrial elemental analysis system was adopted for the quantitative determination of heavy oil contaminants on the rolled aluminum products and these were used as reference values for infrared analysis of the same samples. In addition, apart from conventional use of elemental analysis systems for the total organic analysis, the raw data (raw chromatogram) obtained from elemental analysis was used to directly generate multivariate calibration models for each contaminant by using synthetically contaminated surfaces as the calibration samples. The results promised that elemental analysis can be used not just for the total organic content but also specifically to determine amount of each contaminant on the aluminum surfaces, it is also, expected that infrared spectroscopy with grazing angle spectra collection accessories can be used for nondestructive analysis of these contaminants.s.Article Citation - WoS: 5Citation - Scopus: 4Uv-Visible Spectrophotometric Quantitative Analysis of Ternary Mixture Using Multivariate Calibration Methods Optimized by a Genetic Algorithm(Syscom 18 SRL, 2010) Özdemir, Durmuş; Dinç, Erdal; Baleanu, DimutruSimultaneous determination of ternary mixtures of caffeine, paracetamol and metamizol in commercial tablet formulations using UV-visible spectrophotometry combined with classical least squares (CLS) and genetic algorithm (GA) based multivariate calibration methods were demonstrated. The three genetic multivariate calibration methods are named as Genetic Classical Least Squares (GCLS), Genetic Inverse Least Squares (GILS) and Genetic Regression (GR). The GR method is based on a genetic algorithm based wavelength selection followed by a simple linear regression step whereas the GCLS and GILS are multivariate calibration methods modified by a wavelength selection principle using a genetic algorithm. The sample data set contains the UV-visible spectra of 47 synthetic mixtueres (4 to 48 μg/mL) and 16 tablets containing these components from two different producers. The spectra cover the range from 200 to 330 nm in 0.1 nm intervals. Several calibration models were built with the four methods for the three components. Overall, the standard error of calibration (SEC) and the standard error of prediction (SEP) for the synthetic data were in the range of 0.04 and 2.34 μg/mL for all the four methods. Predictive ability of the calibration models generated with synthetic samples was tested with actual tablet samples and results obtained from four methods were compared. The SEP values for the tablets were in the range of 0.31 and 15.44 mg/tablets.Article Citation - WoS: 18Citation - Scopus: 22Prediction of Lignin and Extractive Content of Pinus Nigra Arnold. Var. Pallasiana Tree Using Near Infrared Spectroscopy and Multivariate Calibration(Taylor and Francis Ltd., 2009) Üner, Birol; Karaman, İbrahim; Tanrıverdi, H.; Özdemir, DurmuşDetermination of quality parameters such as lignin and extractive content of wood samples by wet chemistry analyses takes a long time. Near infrared (NIR) spectroscopy coupled with multivariate calibration offers a fast and nondestructive alternative to obtain reliable results. However, due to the complexity of the spectra obtained from NIR, some wavelength selection is generally required to improve the predictive ability of multivariate calibration methods. Pinus nigra Arnold. Var. pallasiana is the second most growing pine species in Turkey. Even though its rotation period is very high, around 120 years, the forest products industry has widely accepted the use of Pinus nigra because of its ability to grow on a wide range of sites and its suitability to produce desirable products. In this study, 51 samples of Pinus nigra trees were collected and their lignin and extractive content were determined with standard reference (TAPPI) methods. Then, the same samples were scanned with near infrared spectrometer between 1000 and 2500 nm in diffuse reflectance mode. Multivariate calibration models were built with genetic inverse least squares method for both lignin and extractive content using the concentration information obtained from wet standard reference method. Overall, standard error of calibration (SEC) and standard error of prediction (SEP) were ranged between 0.35% (w/w) and 2.4% (w/w).Article Citation - WoS: 4Citation - Scopus: 7Determination of Aluminum Rolling Oil Additives and Contaminants Using Infrared Spectroscopy Coupled With Genetic Algorithm Based Multivariate Calibration(Elsevier Ltd., 2010) Yalçın, Ayşegül; Ergün, Didem; İnanç Uçar, Özlem; Özdemir, DurmuşGenetic algorithm based multivariate calibration models were generated for infrared spectroscopic determination of aluminum rolling oil additives and contaminants such as gear and hydraulic oils. Two different additives and six different suspected contaminants were investigated in the base oil lubricant. Routine analysis samples from 9 different aluminum rolling systems were collected in a period of 2 months in an aluminum rolling plant and gas chromatography (GC) is used as the reference method. Infrared absorbance spectra of the samples were then collected and the reference values obtained with GC were used together with these spectra for model building. Inverse least squares method was optimized with a genetic algorithm by selecting the most contributing regions of the infrared spectra for each component. The R2 values between GC and multivariate spectroscopic determinations were around 0.99 indicating a good correlation between the two methods. Performance of genetic algorithm based multivariate calibration models were also compared with partial least squares (PLS) method. The study showed that infrared spectroscopy coupled with multivariate calibration can be used for continuous monitoring of additives and contaminants in aluminum rolling oil. By this way, analysis time is significantly reduced and simultaneous determination of all the components can be accomplished. © 2010 Elsevier B.V. All rights reserved.Article Citation - WoS: 11Citation - Scopus: 13Near Infrared Spectroscopic Determination of Diesel Fuel Parameters Using Genetic Multivariate Calibration(Taylor and Francis Ltd., 2008) Özdemir, DurmuşThe use of full spectral region from near infrared spectroscopic analysis does not always end up with a good multivariate calibration model as many of the wavelengths do not contain necessary information. Due to the complexity of the spectra, some of the wavelengths or regions may, in fact, disturb the model-building step. Genetic algorithms are one of the useful tools for solving wavelength selection problems and may improve the predictive ability of conventional multivariate calibration methods. This study demonstrates application of genetic algorithm-based multivariate calibration to near infrared spectroscopic determination of several diesel fuel parameters. The parameters studied are cetane number, boiling and freezing point, total aromatic content, viscosity, and density. Multivariate calibration models were generated using genetic inverse least squares (GILS) method and used to predict the diesel fuel parameters based on their near infrared spectra. For each property, a different data set was used and in all cases the number of samples was around 250. Overall, percent standard error of prediction (%SEP) values ranged between 2.48 and 4.84% for boiling point, total aromatics, viscosity, and density. However, %SEP results for cetane number and freezing point were 11.00% and 14.86%, respectively.Article Citation - WoS: 63Citation - Scopus: 73Near Infrared Spectroscopic Determination of Olive Oil Adulteration With Sunflower and Corn Oil(Taiwan Food and Drug Administration, 2007) Özdemir, Durmuş; Öztürk, BetülDetermination of authenticity of extra virgin olive oils has become very important in recent years due to the increasing public concerns about possible adulterations with relatively cheap vegetable oils such as sunflower oil. This study was focused on the application of near infrared (NIR) spectroscopy in conjunction with multivariate calibration to identify the adulteration of olive oils. NIR transmittance measurements were made on pure olive oil and olive oil adulterated with varying concentrations (4-96%, v/v) of sunflower and corn oil in two sets of 26 binary and ternary mixtures. Multivariate calibration models were generated using genetic inverse least squares (GILS) method and used to predict the concentration of adulterants along with the concentration of olive oil in the samples. Over all, standard error of predictions ranged between 2.49 and 2.88% (v/v) for the binary mixtures of olive and sunflower oil and between 1.42 and 6.38% (v/v) for the ternary mixtures of olive, sunflower and corn oil.Article Citation - WoS: 8Citation - Scopus: 8Genetic Multivariate Calibration for Near Infrared Spectroscopic Determination of Protein, Moisture, Dry Mass, Hardness and Other Residues of Wheat(John Wiley and Sons Inc., 2006) Özdemir, DurmuşDetermination of wheat flour quality parameters, such as protein, moisture, dry mass by wet chemistry analyses takes long time. Near infrared spectroscopy (NIR) coupled with multivariate calibration offers a fast and nondestructive alternative to obtain reliable results. However, due to the complexity of the spectra obtained from NIR, some wavelength selection is generally required to improve the predictive ability of multivariate calibration methods. In this study, two different wheat data sets are investigated with the aim of establishing successful calibration models using NIR spectra of wheat samples. The first data set (material 1) was obtained from the ftp address (ftp://ftp.clarkson.edu/pub/hopkepk/Chemdata/) and contained 100 NIR spectra of wheat of which wet chemical analysis of protein and moisture content were done with reference methods. The second data set (material 2) contained 176 spectra and was downloaded from http://www.spectroscopynow.com/Spy/basehtml/SpyH/1,1181, 2-1-2-0-0-newsdetail-0-74,00.html. This wheat data set was given with the quality parameters, such as protein content, moisture content, other residues, dry mass, protein content in dry mass and hardness that were determined previously. Multivariate calibration models generated with genetic inverse least squares method demonstrated very good prediction results for the parameter mentioned here. Overall, the average per cent recoveries (APR) ranged between 99.23% and 100.34% with a standard deviation (SD) ranging from 0.34 to 3.15 for all the parameters investigated, except hardness. The APR value of hardness was 103.32 with the SD of 14.97.Article Citation - WoS: 21Citation - Scopus: 23Determination of Octane Number of Gasoline Using Near Infrared Spectroscopy and Genetic Multivariate Calibration Methods(Taylor and Francis Ltd., 2005) Özdemir, DurmuşThe feasibility of rating the octane number of gasoline using near infrared (NIR) spectroscopy and three different genetic algorithm-based multivariate calibration methods was demonstrated. The three genetic multivariate calibration methods are genetic regression (GR), genetic classical least squares (GCLS), and genetic inverse least squares (GILS). The sample data set was obtained from the ftp address (ftp://ftp.clarkson.edu/pub/hopkepk/Chemdata/) with the permission of Professor. J. H. Kalivas. This data set contains the NIR spectra of 60 gasoline samples collected using diffuse reflectance as log (I / R) with known octane numbers and covers the range from 900 to 1700 nm in 2 nm intervals. Of these 60 spectra, 20 were used as the calibration set, 20 were used as the prediction set, and 20 were reserved for the validation purposes. Several calibration models were built with the three genetic algorithm-based methods, and the results were compared with the partial least squares (PLS) prediction errors reported in the literature. Overall, the standard error of calibration (SEC), standard error of prediction (SEP), and standard error of validation (SEV) values were in the range of 0.15-0.32 (in the units of motor octane number) for the GR and GILS, which are comparable with the literature. However, GCLS produced relatively large results (0.36 for SEC, 0.39 for SEP and 0.52 for SEV) when compared with the other two methods.