Chemometrics & Informatics / Ezine
FAAH and away: chemometrics finds novel analgesics
Date: Nov 15, 2010
Author: David Bradley
Quantitative structure-activity relationship (QSAR) analysis of a series of fatty acid amide hydrolase (FAAH) inhibitors might lead to new drugs for pain relief as FAAH inhibitors interfere with various important metabolic processes linked to analgesia.
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Quality control of beverages using XRS allied to chemometrics: determination of fixed acidity, alcohol and sucrose contents in Brazilian cachaça and cashew juice
Date: Oct 21, 2010
Author:
The present work proposes a new method to evaluate parameters of quality control for beverages using X-ray spectrometry allied to the chemometric tools such as principal component analysis (PCA) and partial least square regression for one variable (PLS1). The chosen beverages were cachaça and cashew juice owing to their economic importance in Brazil.
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Testing milk : statistical approach reveals fat content through spectra
Date: Oct 15, 2010
Author: David Bradley
A partial least-squares regression models based on either selected regions or full Fourier-transform Raman spectra can reveal the fat content and profile of milk samples quickly and easily.
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Some common misunderstandings in chemometrics
Date: Sep 21, 2010
Author:
This paper describes a number of issues and tools in practical chemometric data analysis which are often either misunderstood or misused. Deciding what are relevant samples and variables, (mis-)use of common model diagnostics, and interpretational issues are addressed in relation to methods such as PCA and PLS.
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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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