home

Chemometrics & Informatics

This Special Issue of Journal of Chemometrics contains proceedings from the 10th Scandinavian Symposium on Chemometrics, SSC10. The 10th anniversary conference was held on June 11-15, 2007, in Lappeenranta, Finland, by Chemometrics Division of the Association of Finnish Chemical Societies and Lappeenranta University of Technology.

Researchers in Spain have developed a way to eliminate uninformative variables from the multivariate calibration of near-infrared spectra and so allow a more productive determination of heroin in illicit street drugs to be carried out.

This special issue of the <I>Journal of Chemometrics</I>, Guest Edited by Frank Vogt from the University of Tennessee, features innovations and applications of chemometrics that were presented at FACSS 2007.

A new approach to fitting a statistical model to time-resolved laser-induced fluorescence spectroscopy (TRLFS) could reveal hidden details and remove background noise, according to the German team developing the technique.

Rotational ambiguity is a major problem in the application of factor analysis to a variety of multivariate mixture resolution problems and particularly important in the analysis of environmental data.

This paper describes the results of study on modeling and exploration of a three-way environmental data set acquired from monitoring bulk precipitation chemistry collected in the Dupniaski Stream Catchment (Silesian Beskid, Southern Poland) using Tucker3 modeling and self-organizing map approach.

A fast statistical method for analyzing spectroscopic data has been developed by US researchers to allow crime scene investigators and forensic scientists to more quickly and easily obtain a post-mortem interval on recovered skeletal remains.

Glutamic acid is an industrially important amino acid which is mainly used as a food additive and in pharmaceuticals. This paper studies the utilization of attenuated total reflectance-Fourier transformed infrared (ATR-FTIR) and Raman spectroscopy to investigate isothermal semi-batch precipitation of a model compound, L-glutamic acid.

Near infrared spectroscopy can be used to determine the amount of ash and char present in various types of biomass, according to researchers in Japan and the US. An informatics model based on multivariate analysis of the NIR data will allow those working with and using biomass to predict the levels of such burnt materials in advance of processing.

Pattern recognition methods for classification and identification are increasingly used in several fields such as food chemistry, process monitoring, medical sciences, pharmaceutical chemistry and social and economic sciences.

The wine buff's palate is a complicated multisensory organ as anyone who knows their Bordeaux from their Beaujolais knows. Now, researchers have taken a step towards an artificial nose based on a system amenable to multivariate analysis. The system integrates a multisensor to test wine samples for adulteration or vintage fraud.

Colonic cancers are one of the most common causes for death due to cancer in the developed world today. In this paper, the authors aim to show the effectiveness of laser induced fluorescence spectroscopy to discriminate between malignant and non-malignant conditions in colonic mucusal tissue.

An informatics approach to surface data could allow geologists and environmental scientists to identify regions of the world where people are at risk of exposure to arsenic in their drinking water without the need for widespread sampling to be undertaken.

Multivariate optical computations offer improved analytical precision and increased speed of analysis via synchronous data collection and numerical computation with scanning spectroscopic systems.

A large-scale statistical analysis of mouth and throat cancer incidence over a long period of time has looked at possible correlations between exposure to industrial chemicals, dust and alcoholic beverages in a wide variety of individuals in different occupations across Finland. The perhaps surprising conclusion drawn is that alcohol consumption rather than industrial chemicals or dusts is the critical factor associated with this form of cancer.

As with all disciplines, chemometrics is changing and evolving as it should. But now that most of the pioneers of chemometrics have retired or passed away and all the original goals of chemometrics have been reached and surpassed this seems like a good time for us to think about the future of chemometrics.

Finite-element analysis has allowed researchers in Singapore to make good time with their experiments on a clockwork PCR (polymerase chain reaction) for carrying out biomedical research.

X-ray emission spectra from gunshot residues are evaluated in order to assign them to a certain ammunition brand. Classification is based on regularized discriminant analysis providing class information as well as additional parameters for judging the quality of an assignment.

US scientists have developed a highly dependable, fast and inexpensive method for identifying gunshot residues at crime scenes. Analysis of gas chromatography data coupled with results from a nitrogen phosphorus detector are used to identify trace quantities.

X-ray emission spectra from gunshot residues are evaluated in order to assign them to a certain ammunition brand. Classification is based on regularized discriminant analysis providing class information as well as additional parameters for judging the quality of an assignment.