Chemometrics & Informatics / Ezine
Model antioxidant compounds
Date: Sep 15, 2010
Author: David Bradley
Chemometric modelling of flavones antioxidants has led to an improved quantitative structure-activity relationship (QSAR) technique for these molecules that reveals important information about how their ring systems contribute to activity.
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Comparison of multivariate methods for quantitative determination with transmission Raman spectroscopy in pharmaceutical formulations
Date: Aug 18, 2010
Author:
The use of transmission Raman spectroscopy for quantitative assessment of pharmaceutical tablets using different multivariate approaches was investigated. Although Raman spectroscopy is most often used in backscatter geometry, in this paper a transmission approach was utilized, where the Raman scattered light is detected at the back side of the tablets.
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Multivariate drug analysis
Date: Aug 15, 2010
Author: David Bradley
Simplifying analytical methods for identifying illicit drugs of abuse would be a boon to forensic scientists and law enforcement agencies. Cheminformatics shows how chromatography coupled to mass spectrometry might be improved to accelerate the process.
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A multivariate calibration approach for determination of petroleum hydrocarbons in water by means of IR spectroscopy
Date: Jul 22, 2010
Author:
One of the most frequent forms of contamination present in water systems is related to oil spills coming from urban or industrial areas, as well as accidental spills from tanker ships. For the control and screening of such contamination, it is necessary to use analytical processes with proper detection and accuracy limits, which at the same time must be simple and quick.
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Sweet sense of GOD
Date: Jul 15, 2010
Author: David Bradley
A glucose sensor based on a room-temperature ionic liquid rather than conventional solvents has much better acid-resistance than other sensors and so could be developed into a much more robust sensor device for diabetes monitoring.
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Non-parametric permutation test for the discrimination of float glass samples based on LIBS spectra
Date: Jun 24, 2010
Author:
Laser-induced breakdown spectroscopy (LIBS) coupled with non-parametric permutation based hypothesis testing is demonstrated to have good performance in discriminating float glass samples. Without rigid distributional assumptions, the permutation test exhibits excellent discriminating power while holding the actual size of Type I error at the nominal level.
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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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