Search results for "Partial least squares"
showing 10 items of 146 documents
Non-destructive and clean prediction of aviation fuel characteristics through Fourier transform-Raman spectroscopy and multivariate calibration
2003
Abstract The combination of Fourier transform (FT)-Raman spectroscopy and partial least squares (PLS) regression is proposed to be used in off-line kerosene quality control. Here, six important physico-chemical properties have been studied: Abel flash point, initial boiling point (IBP), 10% of distilled sample, final boiling point (FBP), total percentage of aromatic compounds (% aromatics) and viscosity. The Raman spectra were obtained directly from standard 2 ml glass vials ( 12 mm ×32 mm), using a Bruker RFS 100 FT-Raman spectrometer, equipped with a 1064 nm Nd:YAG laser and a Ge detector, in back-scattering mode and accumulating 25 scans (150 s acquisition time) with a laser power of 30…
Green direct determination of mineral elements in artichokes by infrared spectroscopy and X-ray fluorescence.
2015
Near infrared (NIR) and X-ray fluorescence (XRF) spectroscopy were investigated to predict the concentration of calcium, potassium, iron, magnesium, manganese and zinc in artichoke samples. Sixty artichokes were purchased from different Spanish areas (Benicarlo, Valencia and Murcia). NIR and XRF spectra, combined with partial least squares (PLS) data treatment, were used to develop chemometric models for the prediction of mineral concentration. To obtain reference data, samples were mineralised and analysed by inductively coupled plasma optical emission spectrometry (ICP-OES). Coefficients of determination obtained for the regression between predicted values and reference ones for calcium, …
Determination of total phenolic compounds in compost by infrared spectroscopy
2016
Abstract Middle and near infrared (MIR and NIR) were applied to determine the total phenolic compounds (TPC) content in compost samples based on models built by using partial least squares (PLS) regression. The multiplicative scatter correction, standard normal variate and first derivative were employed as spectra pretreatment, and the number of latent variable were optimized by leave-one-out cross-validation. The performance of PLS-ATR-MIR and PLS-DR-NIR models was evaluated according to root mean square error of cross validation and prediction (RMSECV and RMSEP), the coefficient of determination for prediction ( R pred 2 ) and residual predictive deviation (RPD) being obtained for this la…
Chemometric determination of arsenic and lead in untreated powdered red paprika by diffuse reflectance near-infrared spectroscopy.
2008
It has been evaluated the potential of near-infrared (NIR) diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) as a way for non-destructive measurement of trace elements at microg kg(-1) level in foods, with neither physical nor chemical pre-treatment. Predictive models were developed using partial least-square (PLS) multivariate approaches based on first-order derivative spectra. A critical comparison of two spectral pre-treatments, multiplicative signal correction (MSC) and standard normal variate (SNV) was also made. The PLS models built after using SNV provided the best prediction results for the determination of arsenic and lead in powdered red paprika samples. Relativ…
Near Infrared Spectroscopy Detection and Quantification of Herbal Medicines Adulterated with Sibutramine.
2015
There is an increasing demand for herbal medicines in weight loss treatment. Some synthetic chemicals, such as sibutramine (SB), have been detected as adulterants in herbal formulations. In this study, two strategies using near infrared (NIR) spectroscopy have been developed to evaluate potential adulteration of herbal medicines with SB: a qualitative screening approach and a quantitative methodology based on multivariate calibration. Samples were composed by products commercialized as herbal medicines, as well as by laboratory adulterated samples. Spectra were obtained in the range of 14,000-4000 per cm. Using PLS-DA, a correct classification of 100% was achieved for the external validatio…
Testing of the region of Murcia soils by near infrared diffuse reflectance spectroscopy and chemometrics.
2008
A partial least squares near infrared (PLS-NIR) method has been developed for the determination of several physicochemical parameters in soils from different locations of the Region of Murcia. The method was based on the proper chemometric treatment of diffuse reflectance spectra of soil samples. Reflectance spectra were scanned from samples stored in glass vials in the NIR region between 800 and 2600 nm, averaging 36 scans per spectrum at a resolution of 8 cm(-1). Models were built using reference data of 39 samples selected from a dendrogram obtained after hierarchical cluster analysis of NIR spectra of soils and prediction parameters were established from a validation set of 109 addition…
Effects of morphometric descriptor changes on statistical classification and morphospaces
2004
Ten morphometric descriptors (five pairs of form and shape parameters) are used to describe the complex morphology of the first lower molar of two morphologically similar species, Microtus arvalis and M. agrestis. These descriptors are derived either from linear measurements or from outline analysis. The effects of these different descriptors on classical analysis as used in biology or palaeobiology are explored. First, the reliability of results in statistical classification is assessed. All of the descriptors discriminate well between the two species. The initial morphometric scheme (linear or outline) does not induce marked differences in statistical classification and the major discrepa…
Premature conclusions about the signal‐to‐noise ratio in structural equation modeling research : A commentary on Yuan and Fang (2023)
2023
In a recent article published in this journal, Yuan and Fang (British Journal of Mathematical and Statistical Psychology, 2023) suggest comparing structural equation modeling (SEM), also known as covariance-based SEM (CB-SEM), estimated by normal-distribution-based maximum likelihood (NML), to regression analysis with (weighted) composites estimated by least squares (LS) in terms of their signal-to-noise ratio (SNR). They summarize their findings in the statement that “[c]ontrary to the common belief that CB-SEM is the preferred method for the analysis of observational data, this article shows that regression analysis via weighted composites yields parameter estimates with much smaller stan…
How do brand personality, identification, and relationship length drive loyalty in sports?
2016
Purpose – The purpose of this paper is to extend brand identification theory to the sports team context by testing the direct and indirect effects of a sports team’s personality, sports fans’ identification with the team, and the effect of the length of fans’ relationship with a team on their loyalty to it. Design/methodology/approach – The authors conducted a quantitative study among ice hockey fans of one Finnish hockey team before play-off games. Data came from an online questionnaire generating 1,166 responses. Findings – The authors find that: first, identification with a team mediates the effects of brand personality on attitudinal loyalty and behavioral loyalty; second, brand person…
Partial least squares modelization of energy dispersive X-ray fluorescence.
2019
As a proof of concept, a green methodology has been developed for the energy dispersive X-ray fluorescence (ED-XRF) determination of calcium, potassium, iron, magnesium, aluminum, chromium, strontium, phosphorus and nickel in the peel of untreated kaki fruit (Diospyros kaki. L) samples. ED-XRF spectra of fifty-six kakis purchased in the local area of LLombay (Valencia) were obtained directly from samples without any previous treatment and without sample damage just after cleaning the fruit with distilled water. Inductively Couple Plasma Optical Emission Spectrometry (ICP-OES) was used as a reference method to determine the mineral elements after microwave assisted acid digestion. XRF spectr…