Chemometrics & Informatics / Ezine
Don't get your kinases in a twist
Date: Jun 15, 2010
Author: David Bradley
New drugs that block kinase enzymes irreversibly could be used in cancer therapy as well as in studying how this class of enzymes functions. An informatics analysied has allowed molecular editing to produce novel leads.
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Random projection experiments with chemometric data
Date: May 19, 2010
Author:
Random projection (RP) is a linear method for the projection of high-dimensional data onto a lower dimensional space. RP uses projection vectors (loading vectors) that consist of random numbers taken from a symmetric distribution with zero mean. The basic ideas of RP are presented, and tested with artificial data and data from chemoinformatics and chemometrics.
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Spectral statistics study
Date: May 15, 2010
Author: David Bradley
A statistical analysis of visible and near-infrared (vis-NIR) spectroscopy has demonstrated the feasibility of quantifying oil, protein and total glucosinolate content of three cultivars of rapeseed.
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Novel tolerance interval model for the estimation of the shelf life of pharmaceutical products
Date: Apr 28, 2010
Author:
An extended tolerance interval model for the shelf life estimation of pharmaceutical products is presented assuming two distinct influence sources, namely the tablet-to-tablet variability and the analytical measurement error. Another novel and important approach in the paper is that the tolerance interval is constructed for the true (and not for the measured) assay content.
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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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