Chemometrics & Informatics / Ezine
Factoring socioeconomics: informatics, pregnancy and pollution
Date: May 15, 2011
Author: David Bradley
How much socioeconomic factors affect exposure to persistent organic pollutants, especially during vulnerable periods of life such as pregnancy and childhood, is not well understood. A new study investigates the relationship between maternal social class and placental concentrations of organochlorine pesticides (OCPs) and combined estrogenic activity of analytes as revealed by a biomarker for exposure.
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Skin-deep screen: cheminformatics reveals melanoma lead
Date: Apr 15, 2011
Author: David Bradley
Cheminformatics has helped researchers home in on a single compound that could lead to a new approach to treating malignant melanoma. Laboratory tests show that the compound reduces the number of cell types formed by neural crest progenitor cells.
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Journal Highlight: Variation in likelihood ratios for forensic evidence evaluation of XTC tablets comparison
Date: Mar 23, 2011
Author:
In forensic comparison casework Q3 Q3, where it is investigated whether items are from the same source, the likelihood ratio (LR) is a measure for evaluating the strength of evidence of the observed (dis)similarity between these items. The paper concentrates on evaluation of various LR models for comparison of XTC tablets from different seizures.
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Toxic testing: robotic system screens thousands
Date: Mar 15, 2011
Author: David Bradley
A new high-speed robotic screening system for chemical toxicity testing was recently unveiled by collaborating US federal agencies, including the National Institutes of Health. The system will screen some 10,000 different chemicals for putative toxicity in what represents the first phase of the "Tox21" program aimed at protecting human health and improving chemical testing.
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Cocaine hydrolysis: correlating activity for addiction therapy
Date: Feb 15, 2011
Author: David Bradley
The interaction of novel substrates for the enzyme butyrylcholinesterase (BChE) and mutants have been investigated using computational and correlation studies. The insights revealed could improve our understanding of how this enzyme, which metabolizes cocaine, might be modulated in drug therapy and the development of anti-addiction drugs.
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Journal Highlight: Assessment of the water quality of a river catchment by chemometric expertise
Date: Jan 21, 2011
Author:
This present paper deals with the successive application of self-organizing map (SOM) classification and Hasse diagram technique (HDT) as chemometric tool for assessment of river water quality.
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Upside to H1N1: informatics clues to multiple vaccine
Date: Jan 15, 2011
Author: David Bradley
The 2009 H1N1 influenza pandemic infected an estimated 60 million people and hospitalized more than 250,000 in the USA. But, it brought with it informatics clues about how to make a vaccine that could protect against multiple strains of influenza.
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Variable selection in regression - a tutorial
Date: Dec 21, 2010
Author:
This paper provides a practical guide to variable selection in chemometrics with a focus on regression-based calibration models. Several approaches such as genetic algorithms, jack-knifing, forward selection, etc., are explained; it is also explained how to choose between different kinds of variable selection methods. The emphasis in this paper is on how to use variable selection in practice and avoid the most common pitfalls.
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Product distortion: chemical yields exaggerated by uncalibrated instrumentation
Date: Dec 15, 2010
Author: David Bradley
A critique by chemists at Brock Universitt of how synthetic product yields are reported suggests that a lack of calibration could be distorting data from nuclear magnetic resonance spectroscopy, chromatography and mass spectrometry.
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Finding relevant clustering directions in high-dimensional data using Particle Swarm Optimization
Date: Nov 23, 2010
Author:
A method based on Particle Swarm Optimization is proposed and described for finding subspaces that carry meaningful information about the presence of groups in high-dimensional data sets.
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