Search results for "Chemometric"
showing 10 items of 109 documents
H-Point standard additions method for resolution of binary mixtures with simultaneous addition of both analytes
1995
Abstract The basis of the H-point standard additions method, HPSAM, with simultaneous addition of both analytes is proposed for the resolution of binary mixtures. It is a modification of the previously described H-point standard additions method that permits the resolution of both species from a unique calibration set by making the simultaneous addition of the two analytes. The method uses as analytical signals the absorbances at pairs of wavelengths where each species shows the same absorbance. The required data to apply the method are the absorbance values at the previously selected wavelengths for the sample alone and spiked with both species at known concentrations. Linear relations bet…
Fast and direct analysis of oxidation levels of oil-in-water emulsions using ATR-FTIR.
2019
International audience; Oxidation of omega-3 fatty acids is a major limitation on its enrichment in food and beverages. An efficient and simple method to monitor lipid oxidation in complex systems is essential to limit lipid oxidation during formulation and processing. Fish oil-in-water emulsions (20% v/v) were exposed to iron or free radical initiated oxidation. Conjugated dienes (CDs) were rapidly measured using a previously developed fat extraction method. Fourier transform infrared (FTIR) spectroscopy has been used to directly record chemical changes occurring during oxidation. Variations were noticed in different spectral regions despite the presence of broad water bands near 3400 and …
ChemInform Abstract: Chemometrics: An Important Tool for the Modern Chemist, an Example from Wood-Processing Chemistry.
2010
This study briefly outlines the idea of principal component analysis and cross-correlation calculations (applied chemometrics) and presents an illustrative example from wood-processing chemistry. The applicability of chemometric data analysis was demonstrated by investigating the various structural changes that take place in dissolved and degraded lignin ("kraft lignin") during laboratory-scale kraft pulping of Scots pine (Pinus sylvestris) and silver birch (Betula pendula). The structural data (31P NMR and size exclusion chromatographic data) on kraft lignin were further processed by chemometric multivariate techniques (PCA and 2DCC), confirming, for example, that the cleavage of beta-aryl…
Chemometrics: An Important Tool for the Modern Chemist, an Example from Wood-Processing Chemistry
2000
This study briefly outlines the idea of principal component analysis and cross-correlation calculations (applied chemometrics) and presents an illustrative example from wood-processing chemistry. The applicability of chemometric data analysis was demonstrated by investigating the various structural changes that take place in dissolved and degraded lignin ("kraft lignin") during laboratory-scale kraft pulping of Scots pine (Pinus sylvestris) and silver birch (Betula pendula). The structural data (31P NMR and size exclusion chromatographic data) on kraft lignin were further processed by chemometric multivariate techniques (PCA and 2DCC), confirming, for example, that the cleavage of beta-aryl…
High Performance Liquid Chromatografy-Mass Spectrometry based chemometric characterization of olive oils
2005
In this study the effective discrimination of extra virgin olive oils is described using HPLC-MS, combined with chemometric evaluation. The presented method is simple since the diluted oil sample is directly injected into the system, without any preliminary chemical derivatization or purification step. Separation of diacylglycerols, triacylglycerols and sterols occurs within 20 min and is achieved using an octadecyl-silica column. Detection is performed by positive APCI mass spectrometry which provided sensitivity to detect over 50 compounds in the sample. After extraction of data, stepwise discriminant function analysis is used to select the variables with the highest discriminative power.…
Metabolomic by 1H NMR Spectroscopy Differentiates “Fiano Di Avellino” White Wines Obtained with Different Yeast Strains
2013
We employed (1)H NMR spectroscopy to examine the molecular profile of a white "Fiano di Avellino" wine obtained through fermentation by either a commercial or a selected autochthonous Saccharomyces cerevisiae yeast starter. The latter was isolated from the same grape variety used in the wine-making process in order to strengthen the relationship between wine molecular quality and its geographical origin. (1)H NMR spectra, where water and ethanol signals were suppressed by a presaturated T1-edited NMR pulse sequence, allowed for definition of the metabolic content of the two differently treated wines. Elaboration of NMR spectral data by multivariate statistical analyses showed that the two d…
Trace elements in scalp hair of children chronically exposed to volcanic activity (Mt. Etna, Italy)
2014
Abstract The aim of this survey was to use scalp hair as a biomonitor to evaluate the environmental exposure to metals and metalloids of schoolchildren living around the Mt. Etna area, and to verify whether the degree of human exposure to trace elements is subject to changes in local environmental factors. Twenty trace elements were determined in 376 samples of scalp hair from schoolboys (11–13 years old) of both genders, living in ten towns located around the volcanic area of Mt. Etna (Sicily). The results were compared with those (215 samples) from children living in areas of Sicily characterized by a different geological setting (reference site). As, U and V showed much higher concentrat…
Synthesis and Characterization of Nanostructured Cobalt Hexacyanoferrate
2010
Cobalt hexacyanoferrate (CoHCF) nanoparticles have been synthesized by mixing aqueous solutions of K3Fe(CN)6 and CoCl2 under vigorous stirring at different temperatures and following two different procedures, drop-by-drop or immediate mixing. The resulting CoHCF nanoparticles, with dimensions of several tens of nanometers, were characterized using TEM, SEM-EDX, IR, and XRD. Their electrochemical behavior was investigated in comparison with the CoHCF powder bulk compound. The CoHCF nanoparticles exhibit an electrochemically driven conversion to the bulk one that has been investigated by a chemometric approach in order to establish the best synthetic parameters. The rate and the degree of con…
Discrimination of papers used in conservation and restoration by the means of the voltammetry of immobilized microparticles technique
2019
Herein, voltammetry of immobilized microparticles (VIMP) is employed for the discrimination of papers used in the conservation and restoration field. The electrochemical parameters are used for the discrimination of different samples coming from China, Japan and Korea. The method is based on the recording of the voltammetric response of microparticulate deposits from acetone extracts of paper samples deposited on a glassy carbon electrode in contact with 1.0 M H2SO4. The voltammetric responses attributed to the lignin and the oxidation products of the cellulose were collected and are discussed. The grouping of samples was obtained upon the application of the chemometric methods, as well as …
Analyte estimation using the generalized H-point standard additions method and a new methodology for locating linear spectral intervals for unknown i…
1998
An improvement in the way to locate linear spectral intervals for unknown interferents which overlap the analyte signal in UV–visible spectrophotometry is offered as an alternative to the method previously described by Campins-Falco et al. (Anal. Chim. Acta, 302, 323 (1995)). In that report, quotients of the second-derivative spectra of the sample and analyte were used. The new method improves on the old one by using first- instead of second-derivative data, thus eliminating the possible divisions by zero (inflection points for the analyte) obtained in the previous procedure. The linear intervals are now obtained by plotting for each wavelength the differences in first-derivative data betwe…