Chemometrics & Informatics / Ezine
Smoking out cadmium problem
Date: Apr 15, 2010
Author: David Bradley
Multivariate analysis of atomic absorption spectroscopic data is helping scientists home in on the problem of decreased fruit and vegetable consumption being associated with an elevated concentration of cadmium in the blood of male smokers.
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Local chemometrics for samples and variables: optimizing calibration and standardization processes
Date: Mar 17, 2010
Author:
The ability of five sample selection methods for local chemometrics and three variable selection algorithms were compared for the development and the transfer of whole soybeans protein and oil near infrared prediction models. Two new methods based on a similarity index considering Euclidian distance among Fourier coefficients were introduced and tested against more common approaches (locally weighted regression, LOCAL).
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Marking up childhood obesity
Date: Mar 15, 2010
Author: David Bradley
Metabolic fingerprinting has been shown to be a powerful tool for exploring Biomarkers in a range of disorders and the pathophysiological mechanisms of disease. A new study has now applied the technique to childhood obesity to intriguing effect.
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Geographical origin identification of pure Sri Lanka tea infusions with electronic nose, electronic tongue and sensory profile analysis
Date: Feb 16, 2010
Author:
In this study five Sri Lanka black teas were analyzed by electronic nose, electronic tongue and sensory panel. Data were analyzed with principle component analysis (PCA), linear discriminant analysis (LDA) and in case of sensory analysis with one-way ANOVA. The partial least square regression (PLS) was used to estimate the sensory attributes.
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Sniffing out the Tempranillo
Date: Feb 15, 2010
Author: David Bradley
Chemometrics and mass spectrometry can be used to classify wine according to geographic region. Proof of principle was undertaken with the new electronic nose carried out successfully with Tempranillo wines from Spain and Australia.
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A diagonal measure and a local distance matrix to display relations between objects and variables
Date: Jan 26, 2010
Author:
The authors introduce two concepts to develop a method, where a proper change of rows and columns of a data matrix yields patterns of significant new information. By using their diagonal matrix measure and local distance matrix the similar objects were arranged close to each other in the data matrix and simultaneously the variables responsible for their similarity were collected close to the diagonal part defined by these objects.
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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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