chemometric techniques in spectral analysis have gained importance in the quality control of  the drugs mixtures and pharmaceutical formulations containing two or more drugs with overlapping spectra. since theophylline and etophylline have common chromophore, they cannot be analyzed simultaneously using conventional uv methods. simultaneous spectrophotometric determination of etophylline and th...

In microarray tumor tissue classi'cation studies, the expressions of thousands of genes (variables) are simultaneously measured across a few tissue samples. Standard statistical methodologies in classi'cation do not work well when the dimension, p, is greater than the sample size, N . One approach to classi'cation problems, when p N , is to 'rst apply a dimension reduction method and then perfo...

Soil nitrogen is one of the crucial components for plant growth. An accurate diagnosis based on soil nitrogen information is the premise of scientific fertilization in precision agriculture. Soil nitrogen content acquisition based on near-infrared (NIR) spectroscopy shows the significant advantages of high accuracy, real-time analysis, and convenience. However, soil texture, soil moisture conte...

Two multivariable problems of general interest are factor analysis and regression. This paper examines partial least squares (PLS) as a tool for both problems. For single output data sets, the familiar PLS algorithm is applicable to both problems. For multiple output problems the familiar PLS algorithm 1, 2, 3] (called fact-PLS in this paper) is appropriate for factor analysis. However fact-PLS...

introduction the concentration of substances, including urea, creatinine, and uric acid, can be used as an index to measure toxic uremic solutes in the blood during dialysis and interdialytic intervals. the on-line monitoring of toxin concentration allows for the clearance measurement of some low-molecular-weight solutes at any time during hemodialysis.the aim of this study was to determine the...

13 Abstract 14 Soil has been utilized in criminal investigations for some time because of its prevalence and 15 transferability. It is usually the physical characteristics that are studied, however the research 16 carried out here aims to make use of the chemical profile of soil samples. The research we are 17 presenting in this work used sieved (2mm) soil samples taken from the top soil layer ...

2 Analysis of a renal cell carcinoma (RCC) cancer dataset 1 2.1 Pre-processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.1.1 Normalization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.1.2 Resampling to unit resolution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.1.3 ...

An approach coupling signal processing and partial least-squares regression analysis (PLS) is described in which raw spectral data are processed with a multiple band-pass Ž lter and the Ž ltered spectra are used in a PLS to build a calibration model for the analyte of interest. The multiple band-pass Ž lter is speciŽ cally designed for a desired analyte based on the Fourier frequency characteri...

Models based on the multivariate partial least squares (PLS) regression technique are developed for the retrieval of phytoplankton size structure from measured light absorption spectra (BOUSSOLE site, northwestern Mediterranean Sea). PLS-models trained with data from the Mediterranean Sea showed good accuracy in retrieving, over the nine-year BOUSSOLE time series, the concentrations of total ch...

In many areas of research and industrial situations, including many data analytic problems in chemistry, a strong nonlinear relation between different sets of data may exist. While linear models may be a good simple approximation to these problems, when nonlinearity is severe they often perform unacceptably. The nonlinear partial least squares (PLS) method was developed in the area of chemical ...