High dimensional data are becoming more and more common in data analysis. This is especially true in fields that are related to spectrometric data, such as chemometrics. Due to development of more accurate spectrometers one can obtain spectra of thousands of data points. Such a high dimensional data are problematic in machine learning due to increased computational time and the curse of dimensi...

Environmental monitoring studies produce huge amounts of concentration values of chemicals spread at distant geographical sites and during different time periods. Moreover, the content of chemicals is also estimated at different environmental compartments (i.e. air, water, sediments, biota...). All these data values are difficult to cope and evaluate in a simple and fast way using simple univar...

Since the very beginning of the discipline, chemometrics has mainly focussed on analytical chemical problems such as calibration. With the growing importance of databases and applications in medicinal and computational chemistry, the domains of analytical chemistry and chemometrics have been enlarged significantly in recent years. Especially the relation between molecular structure and function...

Tensors (also known as multidimensional arrays or N -way arrays) are used in a variety of applications ranging from chemometrics to psychometrics. We describe four MATLAB classes for tensor manipulations that can be used for fast algorithm prototyping. The tensor class extends the functionality of MATLAB’s multidimensional arrays by supporting additional operations such as tensor multiplication...

This paper links multiple invariance sensor array processing (MI-SAP) to parallel factor (PARAFAC) analysis, which is a tool rooted in psychometrics and chemometrics. PARAFAC is a common name for low-rank decomposition of threeand higher way arrays. This link facilitates the derivation of powerful identifiability results for MI-SAP, shows that the uniqueness of singleand multiple-invariance ESP...

ÐDetection of the presence of a single prespecified chemical analyte at low concentration in complex backgrounds is a difficult application for chemical sensors. This article considers a database of artificial nose observations designed specifically to allow for the investigation of chemical sensor data analysis performance on the problem of trichloroethylene (TCE) detection. We consider an app...

iron, cobalt and copper are metals, which appear together in many real samples, both natural and artificial. recently a classical univariate micellar colorimetric method has been developed for determination of these metal ions. the organized molecular assemblies such as micelles are used in spectroscopic measurements due to their possible effects on the systems of interest. the ability of micel...