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The approach for classification of gasoline by octane number and light gas condensate fractions by origin with using dielectric permeability data has been proposed and compared with classification of same samples on the basis of gas-chromatographic data. The precision of dielectric permeability measurements was investigated by using ANOVA. The relative standard deviation of dielectric permeability...
A set of 69 drug-like compounds with corneal permeability was studied using quantitative and qualitative modeling techniques. Multiple linear regression (MLR) and multilayer perceptron neural network (MLP-NN) were used to develop quantitative relationships between the corneal permeability and seven molecular descriptors selected by stepwise MLR and sensitivity analysis methods. In order to evaluate...
We report the effectiveness of laser-induced breakdown spectroscopy (LIBS) in probing the content of pharmaceutical tablets and also investigate its feasibility for routine classification. This method is particularly beneficial in applications where its exquisite chemical specificity and suitability for remote and on site characterization significantly improves the speed and accuracy of quality control...
Beer samples of the same brand and commercialized as a same product, but brewed in four different factories were analyzed with three techniques, an MS e-nose, a mid-IR optical-tongue and a UV–visible, to see if the factories show differences and to find out if the differences found could be attributed to different sensory properties. The data from the three instruments were fused to improve the ability...
This work proposes a method for monitoring the ageing of beer using near-infrared (NIR) spectroscopy and chemometrics classification tools. For this purpose, the Successive Projections Algorithm (SPA) is used to select spectral variables for construction of Linear Discriminant Analysis (LDA) classification models. A total of 83 alcoholic and non-alcoholic beer samples packaged in bottles and cans...
The variables affecting the direct matrix assisted laser desorption ionization mass spectrometry-based analysis of wine for classification purposes have been studied. The type of matrix, the number of bottles of wine, the number of technical replicates and the number of spots used for the sample analysis have been carefully assessed to obtain the best classification possible. Ten different algorithms...
An analytical method for the determination of the composition of renal stones by capillary isotachophoresis with conductometric detection was developed. Using different leading/terminating electrolyte systems, the qualitative and quantitative analysis of organic compounds (urate, xanthate, oxalate) and inorganic ions (phosphate, Ca 2+ , Mg 2+ , Na + , NH 4+ ) species...
A method for the classification of individual aerosol particles using computer controlled electron probe microanalysis is presented. It is based on chemical boundary conditions (CBC) and enables quick and easy processing of a large set of elemental concentration data (mass%), derived from the X-ray spectra of individual particles. The particles are first classified into five major classes (sea salt...
A rapid approach has been developed for the characterization of diesel quality, based on attenuated total reflectance – Fourier transform infrared (ATR-FTIR) spectrometry, which could be useful for diagnosing the sample quality condition. As a supervised technique, linear discriminant analysis (LDA) was employed to process the spectrometric data. The role of variable selection methods was also evaluated...
Matrix assisted laser desorption ionization time of flight mass spectrometry has been explored as a tool to bacterial colony morphotyping. To this end, four colony morphotypes of Pseudomonas aeruginosa and four of Staphylococcus aureus were analysed using intact bacteria. Results suggest that mass spectrometry of intact bacteria could, in some extent, be used to complement the classical morphological...
The present study addresses the prediction of the time of ripening and type of mixtures of milk (cow's, ewe's and goat's) in cheeses of varying composition using artificial neural networks (ANN). To accomplish this aim, neural networks were designed using as input data the content of 19 fatty acids obtained with GC-FID of the cheese fat and scores obtained from principal component analysis (PCA) of...
Effective discrimination between different waste materials is of paramount importance for inline quality inspection of recycle concrete aggregates from demolished buildings. The moving targeted materials in the concrete waste stream are wood, PVC, gypsum block, glass, brick, steel rebar, aggregate and cement paste. For each material, up to three different types were considered, while thirty particles...
Sequential chemical depletion of serum coupled to C18 sequential extraction of peptides as a rapid tool for human serum multiple profiling is herein presented. The methodology comprises depletion with DTT and then with ACN; the extract thus obtained is then summited to fast protein digestion using ultrasonic energy. The pool of peptides is subsequently concentrated using C18-based Zip-tips and the...
Edible oil adulteration is the biggest source of food fraud all over the world. Since characteristic aroma is an important quality criterion for edible oils, we analyzed volatile organic compounds (VOCs) in four edible vegetable oils (soybean, peanut, rapeseed, and sunflower seed oils) by headspace comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (Headspace–GC×GC-TOFMS)...
Honey, in particular monofloral varieties, is a valuable commodity. Here, we present proton transfer reaction-time of flight-mass spectrometry, PTR-ToF-MS, coupled to chemometrics as a successful tool in the classification of monofloral honeys, which should serve in fraud protection against mispresentation of the floral origin of honey. We analyzed 7 different honey varieties from citrus, chestnut,...
Cumin is a plant of the Apiaceae family (umbelliferae) which has been used since ancient times as a medicinal plant and as a spice. The difference in the percentage of aromatic compounds in cumin obtained from different locations has led to differentiation of some species of cumin from other species. The quality and price of cumin vary according to the specie and may be an incentive for the adulteration...
A new ultrafast ultrasonic-based method for shotgun proteomics as well as label-free protein quantification in urine samples is developed. The method first separates the urine proteins using nitrocellulose-based membranes and then proteins are in-membrane digested using trypsin. The enzymatic digestion process is accelerated from overnight to four minutes using a sonoreactor ultrasonic device. Overall,...
Automatic transmission fluids (ATF) are highly complex multi-component systems with a variety of different additive packages which suffer from manifold aging processes due to interfering factors. This work describes the development of a straightforward approach to model the aging effects by means of Fourier Transform Infrared (FTIR) spectroscopy combined with multivariate data analysis. Therefore,...
In this work, nonspecific physico-chemical parameters were determined in 160 honey samples belonging to the four main botanical categories present in Sardinia Island, Italy (strawberry tree, thistle, asphodel and eucalyptus) in order to develop a discriminant method for determining the botanical origin of honey. All the possible combinations of the seven physico-chemical parameters (pH, free acidity,...
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