Search results for "chemometrics"
showing 10 items of 101 documents
Prediction of soil texture distributions using VNIR-SWIR reflectance spectroscopy
2013
Abstract Reflectance spectroscopy provides an alternate method to non-destructively characterize key soil properties. Different approaches, including chemometrics techniques or specific absorption features, have been proposed to estimate soil properties from visible and near-infrared (VNIR, 400-1200 nm) and shortwave infrared (SWIR, 1200-2500 nm) reflectance domains. The main goal of this study was to test the performance of two distinct methods for soil texture estimation by VNIR-SWIR reflectance measurements: i) the Continuum Removal (CR) technique that was used to correlate specific spectral absorption features with clay, silt and sand content, and ii) the Partial Least-Squares Regressio…
Calibration transfer in chemiluminescence analysis
2001
Abstract Direct standardization (DS) and piecewise direct standardization (PDS) methods are applied to multivariate standardization of chemiluminescence signals using PLS model as the calibration model. The linear concentration interval of the chemiluminescence determination was determined. This interval was located using univariate robust calibration by least median of squares (LMS) method. The linear calibration model was corroborated by conventional least-squares method. The standardization subset and window size were optimized by means of the prediction residual error sum of squares. Several instrumental sources of variability have been studied: the detection cell, instrument, batch ver…
Use of linear discriminant analysis applied to vibrational spectroscopy data to characterize commercial varnishes employed for art purposes.
2007
An improvement of methodologies for characterising synthetic resins used in varnishes employed for art purposes has been suggested. Several kinds of standard of the most common polymeric resins (acrylic, vinyl, poly(vinyl alcohol), alkyd, cellulose nitrate, latex, polyester, polyurethane, epoxy, organosilicic, and ketonic) were analyzed by Fourier transform infrared (FTIR) spectroscopy. Synthetic resins characterization is based on the mathematical treatment of their whole spectrum, dividing it in 13 sections, avoiding the one-by-one interpretation of the absorption bands. The mathematical model takes as variables the maximal absorbance of each section, and each synthetic standard resin as …
Artificial neural network for quantitative determination of total protein in yogurt by infrared spectrometry
2009
Abstract A method has been introduced for quantitative determination of protein content in yogurt samples based on the characteristic absorbance of protein in 1800–1500 cm− 1 spectral region by mid-FTIR spectroscopy and chemometrics. Successive Projection Algorithm (SPA) wavelength selection procedure, coupled with feed forward Back-Propagation Artificial Neural Network (BP-ANN) model was the benefited chemometric technique. Relative Error of Prediction (REP) in BP-ANN and SPA-BP-ANN methods for training set was 7.25 and 3.70 respectively. Considering the complexity of the sample, the ANN model was found to be reliable, while the proposed method is rapid and simple, without any sample prepa…
Atmospheric compensation in Fourier transform infrared (FT-IR) spectra of clinical samples.
2013
A new method is proposed for the elimination of the spectral contribution of two atmospheric gases (CO2 and H2O) in Fourier transform infrared (FT-IR) spectra of clinical samples. The algorithm is based on the measurement of reference spectra of H2O followed by an automatic calculation of the spectral contribution of the above-mentioned gases to the sample spectra. Then this contribution is compensated by spectral subtraction. Attenuated total reflectance FT-IR spectra of serum and urine samples in the presence of atmospheric gases were corrected and compared with spectra obtained with an N2 purge. Visual inspection of the spectra as well as calculated noise levels confirmed that the metho…
Using Unfold-PCA for batch-to-batch start-up process understanding and steady-state identification in a sequencing batch reactor
2007
In chemical and biochemical processes, steady-state models are widely used for process assessment, control and optimisation. In these models, parameter adjustment requires data collected under nearly steady-state conditions. Several approaches have been developed for steady-state identification (SSID) in continuous processes, but no attempt has been made to adapt them to the singularities of batch processes. The main aim of this paper is to propose an automated method based on batch-wise unfolding of the three-way batch process data followed by a principal component analysis (Unfold-PCA) in combination with the methodology of Brown and Rhinehart 2 for SSID. A second goal of this paper is to…
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…
NMR spectroscopy evaluation of direct relationship between soils and molecular composition of red wines from Aglanico grapes
2010
1H NMR spectroscopy was employed to investigate the molecular quality of Aglianico red wines from the Campania region of Italy. The wines were obtained from three different Aglianico vineyards characterized by different microclimatic and pedological properties. In order to reach an objective evaluation of “terroir” influence on wine quality, grapes were subjected to the same winemaking procedures. The careful subtraction of water and ethanol signals from NMR spectra allowed to statistically recognize the metabolites to be employed in multivariate statistical methods: Principal Component Analysis (PCA), Discriminant Analysis (DA) and Hierarchical Clustering Analysis (HCA). The three wines we…
TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-bas…
2006
Abstract A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quantitative structure–activity relationship) studies of tyrosinase inhibitors, for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones. A database of 246 compounds was collected for this study; all organic chemicals were reported as tyrosinase inhibitors; they had great structural diversity. This dataset can be considered as a helpful tool, not only for theoretical chemists but also for other researchers in this area. The set used as inactive has 412 drugs with other clinical uses. Twelve LDA-based QSAR models were obtained, the first six us…
Combining Pharmacokinetics and Vibrational Spectroscopy: MCR-ALS Hard-and-Soft Modelling of Drug Uptake In Vitro Using Tailored Kinetic Constraints
2022
Raman microspectroscopy is a label-free technique which is very suited for the investigation of pharmacokinetics of cellular uptake, mechanisms of interaction, and efficacies of drugs in vitro. However, the complexity of the spectra makes the identification of spectral patterns associated with the drug and subsequent cellular responses difficult. Indeed, multivariate methods that relate spectral features to the inoculation time do not normally take into account the kinetics involved, and important theoretical information which could assist in the elucidation of the relevant spectral signatures is excluded. Here, we propose the integration of kinetic equations in the modelling of drug uptake…