The Delaunay tessellation and topological regression is a local simplex method for multivariate calibration. The method, developed within computational geometry, has potential for applications in online analytical chemistry and process monitoring. This study proposes a novel approach to perform prediction and extrapolation using Delaunay calibration method. The main property of the proposed ext...

With a view to ensuring the validity of multivariate calibration models in the presence of temperature variations, a new methodology, individual contribution standardization (ICS), is proposed to correct for temperature-induced spectral variations. The methodology was applied to shortwave NIR spectral data sets recorded at different temperatures. The results showed that ICS can almost eliminate...

A multivariate data analysis procedure that uses singular value decomposition and the Ho-Kashyap algorithm is proposed to obtain calibration constants for x-ray fluorescence spectrometry. These calibration constants can be used to obtain results from experimental data by means of a simple dot product calculation. The method was tested on experimental data from the literature. Comparison of resu...

An automated multi-pumping flow system is proposed for the simultaneous chemiluminometric determination of benserazide and levodopa using multivariate calibration methods. The developed methodology is based on chemiluminescence (CL) emission generated by the reaction of benserazide with luminol, and on a concurrent inhibiting effect of levodopa on this reaction. A multi-pumping flow system comp...

Introduction Background and literature sources Specialized journals Internet addresses Previous reviews Fundamentals of the technique Principles of NIR spectroscopy NIR diffuse reflectance spectroscopy Operational procedures in the NIR Mathematical processing of signals Qualitative analysis Identification and qualification of raw materials and pharmaceutical preparations Determination of homoge...

An HS-SPME method was developed using multivariate experimental designs, which was conducted in two stages. The significance of each factor was estimated using the Plackett-Burman (P-B) design, for the identification of significant factors, followed by the optimization of the significant factors using central composite design (CCD). The multivariate experiment involved the use of Minitab® stati...

The recent improvements of Graphics Processing Units (GPU) have provided to the bio-inspired algorithms a powerful processing platform. Indeed, a lot of highly parallelizable problems can be significantly accelerated using GPU architecture. Among these algorithms, the Firefly Algorithm (FA) is a newly proposed method with potential application in several real world problems such as variable sel...

Citation: ter Braak, C. J. F. (1995). Non-linear methods for multivariate statistical calibration and their use in palaeoecology: a comparison of inverse (k-nearest neighbours, partial least squares and weighted averaging partial least squares) and classical approaches. Abstract Current environmental problems, such as acid rain and global warming, have greatly increased interest in fossil speci...

A new Fourier Transform-Infra Red (FT-IR) spectrometric method was developed for assaying hydrochlorothiazide (HCT) and enalapril maleate (ENM) in binary solid pharmaceutical formulations. Multivariate Partial Least Squares (PLS) method was used for calibration of derivative spectral data. Acetonitrile was used as solvent due to its spectral tran...