Chemometrics & Informatics / Ezine
One to rule them all
Date: Jan 15, 2010
Author: David Bradley
The rules that dictate the three-dimensional shapes of RNA molecules are primarily based not on complex chemical interactions but simply on geometry, according to a new biophysical study. The findings circumvents the fact that NMR spectroscopy and X-ray crystallography are not always effective tools in the analysis of complex biomolecules with potentially myriad conformations.
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PLS-trees, a top-down clustering approach
Date: Dec 16, 2009
Author:
This paper introduces a top-down hierarchical clustering approach called PLS-Tree. The PLS-Tree uses the scores of PLS regression models as the basis for splitting clusters. The approach is illustrated using two QSAR examples and one dataset based on hyperspectral images of liver tissue.
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Hepatic epiphany for mysterious myrrh
Date: Dec 15, 2009
Author: David Bradley
A statistical analysis of experimental data on laboratory animals shows that the resin of the middle-eastern tree Commiphora, better known as "myrrh" can act as a protective antioxidant against liver damage caused by organic lead compounds.
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SmartMetals: a new method for metal identification based on fuzzy logic
Date: Nov 24, 2009
Author:
This paper presents a method of searching, identifying and crossreferencing metal alloys based on their chemical composition and/or mechanical properties, typically obtained by analysis and tests. The method uses a pattern similar to the approach of a human expert, a classification of metals based on metallurgical expertise and fuzzy logic for identifying metals and comparing their chemical and mechanical properties.
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Judging a book by its odour
Date: Nov 15, 2009
Author: David Bradley
Material degradomics borrows the informatics ethic from molecular biology and biochemistry and applies it to historical artefacts, in particular old books. Degradomics could allow conservationists to profile the complete gamut of volatile organic compounds released by artefacts and so tailor their efforts to improving stability or halting damage.
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Application of two-dimensional near-infrared (2D-NIR) correlation spectroscopy to the discrimination of three species of Dendrobium
Date: Oct 20, 2009
Author:
The objective of this paper was to apply two-dimensional (2D) near-infrared (NIR) correlation spectroscopy to the discrimination of three species of Dendrobium. The 2D synchronous and asynchronous spectra showed remarkable differences within the range of 5600-4750 cm-1 between different species of Dendrobium.
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Sweetening breast cancer risk
Date: Oct 15, 2009
Author: David Bradley
Experimental and epidemiological evidence previously suggested that circulating glucose and insulin may play a role in the emergence of breast cancer. Now a statistical analysis of baseline plasma levels of these compounds shows that elevated serum levels may indeed be a risk factor in postmenopausal women.
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A bright future for Multivariate Analysis Applications in Surface Science
Date: Sep 22, 2009
Author:
Taken from the recent Multivariate Analysis special issue of the journal, Surface and Interface Analysis, published in August 2009.
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A breather for lung cancer suspects
Date: Sep 15, 2009
Author: David Bradley
Researchers in Israel have used cheminformatics methods to "train" an array of gold-nanoparticle sensors to rapidly distinguish between the out breath of lung cancer patients and that of healthy individuals.
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Smoke under fire
Date: Aug 14, 2009
Author: David Bradley
Smoking marijuana is no less harmful than smoking tobacco, according to a Canadian study of the toxic effects on cells. The conclusion was drawn from an examination of the cytotoxicity, mutagenicity and clastogenicity of mainstream and sidestream marijuana smoke as compared to tobacco smoke.
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