Search results for "Chemometric"
showing 10 items of 109 documents
Chemometric Study on Alkaline Pre-treatments of Wood Chips Prior to Pulping
2016
Alkaline pre-treatments were performed for the production of organics-containing effluents from silver/white birch (Betula pendula/pubescens) and Scots pine (Pinus sylvestris) chips prior to chemical pulping. Pre-treatment conditions were varied with respect to time (from 30 min to 120 min), temperature (130 °C and 150 °C), and alkali charge (1, 2, 3, 4, 6, and 8% of NaOH on oven-dried wood). The analytical data (total content, weight average molar mass, and molar mass distribution) on dissolved lignin were subjected to principal component analysis to examine the relationship between molar mass and molar mass distributions in lignin removed from different wood species under varying alkaline…
Application of chemometrics to assess the influence of ultrasound frequency, Lactobacillus sakei culture and drying on beef jerky manufacture: Impact…
2017
The effects of ultrasound (US) frequency, addition of Lactobacillus sakei culture and drying time on key nutritional (protein, amino acids, and organic acids) and physicochemical properties (texture and colour) of cultured and uncultured beef jerky were evaluated. Cultured and uncultured jerky samples were subjected to US frequencies of 25 kHz, 33 kHz and 45 kHz for 30 min prior to marination and drying. Principal component analysis demonstrated a significant effect of beef jerky processing conditions on physicochemical properties. Taurine content of jerky samples was found to increase with an increase in ultrasonic frequencies for cultured samples. No significant changes in colour values w…
Crop nitrogen monitoring: Recent progress and principal developments in the context of imaging spectroscopy missions
2020
Abstract Nitrogen (N) is considered as one of the most important plant macronutrients and proper management of N therefore is a pre-requisite for modern agriculture. Continuous satellite-based monitoring of this key plant trait would help to understand individual crop N use efficiency and thus would enable site-specific N management. Since hyperspectral imaging sensors could provide detailed measurements of spectral signatures corresponding to the optical activity of chemical constituents, they have a theoretical advantage over multi-spectral sensing for the detection of crop N. The current study aims to provide a state-of-the-art overview of crop N retrieval methods from hyperspectral data…
Challenges in clinical analysis by infrared spectroscopy
2014
En els últims anys, el desenvolupament de metodologies d’anàlisi clínic basades en espectroscòpia infraroja (IR) s’ha convertit en un camp molt actiu d’investigació. Millores en la instrumentació i en el processament de les dades han contribuït a que l’espectroscòpia IR s’utilitze per a obtindré informació de la composició de fluids i teixits biològics. Aquesta tesis consolida aquesta tècnica com una eina versàtil en el desenvolupament de metodologies per a extraure una gran quantitat d’informació en un ampli espectre de mostres mitjançant instrumentació senzilla, ràpida i econòmica. Tot i que la tècnica té problemes de sensibilitat i selectivitat, els resultats obtinguts en aquesta Tesi de…
The generalized H-point standard-additions method to determine analytes present in two different chemical forms in unknown matrix samples. Part II. C…
2000
The generalized H-point standard-additions method (GHPSAM) is used in order to obtain the total Cr(VI) and chromate concentration in water samples whose matrices are completely unknown. Moreover, a new methodology, which is a modification of the GHPSAM, is proposed for the simultaneous determination of the two major chemical forms of Cr(VI) present in the sample. The method is based on the location of spectral intervals where the behaviour of the interferent absorbance can be considered as linear. From these intervals, the analyte concentration free from bias error can be estimated. Spiked samples of dig and harbour water measured in the UV–visible spectral region have been tested to check …
Nutritional parameters of commercially available milk samples by FTIR and chemometric techniques
2004
Abstract A chemometric study on the prediction of the main nutritional aspects of milk has been carried out by using fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) measurements of commercially available milk samples of different types. Whole, semi and skimmed milks, enriched or not with calcium, vitamins or modified by alteration of lipid or sugar composition were considered. After evaluating different strategies for data acquisition and ATR cleaning between samples, hierarchical cluster analysis (HCA) was carried out for classification of samples in order to choose the calibration set. The prediction capabilities of partial least squares (PLS) data treatm…
Procedure for automated background correction in flow systems with infrared spectroscopic detection and changing liquid-phase composition
2009
This paper describes a partial least squares (PLS) based automatic procedure to correct for changes in the spectral contribution of the solvent or solvent mixtures from solute spectra recorded in these solvents. The procedure was developed for successful on-line Fourier transform infrared (FT-IR) detection in gradient high-performance liquid chromatography (HPLC) separations. It requires a reference FT-IR data set containing all possible combinations of the expected variation in solvent composition. Furthermore, a spectral region ( A) in these spectra is required where the solvents show absorption but the analytes do not. This is the case for the system ACN:H2O, an often-applied solvent mi…
Analytical potential of mid-infrared detection in capillary electrophoresis and liquid chromatography: a review.
2010
Literature published in the last decade concerning the use of mid-infrared spectrometry as a detection system in separation techniques employing a liquid mobile phase is reviewed. In addition to the continued use of isocratic liquid chromatographic (LC) techniques, advances in chemometric data evaluation techniques now allow the use of gradient techniques on a routine basis, thus significantly broadening the range of possible applications of LC-IR. The general trend towards miniaturized separation systems was also followed for mid-IR detection where two key developments are of special importance. Firstly, concerning on-line detection the advent of micro-fabricated flow-cells with inner volu…
Curve resolution procedure for isolating the spectra of unknown interferences from the sample spectrum in analyte determinations
1998
The method described is based on the selection of a wavelength in the sample spectrum that is called ‘reference wavelength’, all measured wavelengths are previously assayed in order to select this reference wavelength. Several wavelengths can be used as the reference. The interferent spectrum is calculated as a function of the interferent absorbance at this wavelength, making use of the ratio between the absorbance of the analyte at the selected wavelength and at every measured wavelength. The proposed methodology can estimate the unknown interferent spectrum from the sample and pure analyte spectra. As a quality guarantee of the estimated spectrum, its shape is also estimated in spiked sam…
Headspace–mass spectrometry determination of benzene, toluene and the mixture of ethylbenzene and xylene isomers in soil samples using chemometrics
2007
A simple and fast method has been developed for the determination of benzene, toluene and the mixture of ethylbenzene and xylene isomers (BTEX) in soils. Samples were introduced in 10 mL standard glass vials of a headspace (HS) autosampler together with 150 microL of 2,6,10,14-tetramethylpentadecane, heated at 90 degrees C for 10 min and introduced in the mass spectrometer by using a transfer line heated at 250 degrees C as interface. The volatile fraction of samples was directly introduced into the source of the mass spectrometer which was scanned from m/z 75 to 110. A partial least squares (PLS) multivariate calibration approach based on a classical 3(3) calibration model was build with m…