Chemometrics & Informatics / Ezine
Musical molecules
Date: Feb 15, 2008
Author: David Bradley
What do Schroedinger's equation and Schoenberg's expressionism have in common? Not a lot you might think. However, researchers in Germany and the US have now modelled the hydrogen molecule, the archetypal subject of molecular modelling, using a theory of behaviour that emerges from music.
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New exploratory clustering tool
Date: Jan 24, 2008
Author:
This paper describes a clustering method on three-way arrays making use of an exploratory visualization approach. The aim of this study is to cluster samples in the object mode of a three-way array, which is done using the scores (sample loadings) of a three-way factor model, for example, a Tucker3 or a PARAFAC model.
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Finding the full monte
Date: Jan 15, 2008
Author: David Bradley
High-performance liquid chromatography (HPLC) and mass spectrometry provides the raw data for analysing the fingerprints of commercial fruit juice and checking for product adulteration.
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Reduced-order model for monitoring spectroscopic and chromatographic polymer properties
Date: Dec 20, 2007
Author:
A reduced-order mechanistic polymerization model and its application in the design of a low-dimension multi-rate state estimator for monitoring spectroscopic and chromatographic polymer properties are presented in this paper recently published in the Journal of Chemometrics.
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Not so dire straits
Date: Dec 15, 2007
Author: David Bradley
An international team of geneticists and anthropologists has used bioinformatics to disentangle genetic evidence for the so-called land-bridge theory of how people first reached the Americas. The work may settle the debate over whether the Bering Strait were the gateway to the Americas.
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Optimising production cost and end-product quality when raw material quality is varying
Date: Nov 15, 2007
Author:
This paper deals with the optimisation of production processes in a situation where the raw material varies. The objective is to minimise production costs for a given raw material quality, with restrictions on the end-product quality.
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Sewage compost raises a stink
Date: Nov 15, 2007
Author: David Bradley
Multivariate analysis of near infrared reflectance spectroscopy (NIRS) spectra of sewage sludges and green wastes can be used to monitor the composting process, say researchers in France. Their findings could improve the quality sewage-derived compost for agricultural use.
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Sticky blood test
Date: Oct 15, 2007
Author: David Bradley
A non-invasive test for a widespread autoimmune blood disorder could be on the horizon thanks to researchers working with visible-near-infrared spectroscopy. The approach could lead to earlier effective treatment for those at risk of thrombosis and pregnant women who have suffered recurrent miscarriage.
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Sequential design of mixture experiments for the development of new products
Date: Oct 11, 2007
Author:
This paper presents a new sequential approach to mixture design of experiments (DOE) that simultaneously selects new materials and ratios in which to combine them with the objective of achieving a set of specified final product properties. The sequential DOE methodology is demonstrated on an industrial polymer blending problem.
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A new holistic exploratory approach to Systems Biology by Near Infrared Spectroscopy evaluated by chemometrics and data inspection
Date: Sep 17, 2007
Author:
This paper aims at demonstrating how data mining of NIR by chemometric data analysis and new data inspection software is able to contribute to a modified view in mathematical modelling of data from the different levels of biological organisation relevant to molecular biology and in Systems Biology.
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