Chemometrics & Informatics / Ezine
Red, red, red wine: A touch too much anthocyanin?
Date: Aug 15, 2011
Author: David Bradley
Various approaches to statistical analysis of spectroscopic data can reveal whether red wine has been adulterated with anthocyanins to artificially improve, or "correct", its red colour.
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Journal Highlight: Predictive power of LDA to discriminate abnormal wine fermentations
Date: Jul 19, 2011
Author:
Predictive power of Stepwise Linear Discriminant Analysis (SLDA) was evaluated to discriminate the behavior of wine fermentation. Information of different chemical concentrations from industrial wine fermentations was used. Procedure consisted of non linear curve fitting and SLDA applied to the parameters of the curve. The correlation coefficient of alcoholic degree, initial concentration of glucose, initial density and correlation coefficient of tartaric acid were the variables more discriminant and they...
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Open source laboratory data: Small-scale management
Date: Jul 15, 2011
Author: David Bradley
The management of chemical structures in a small laboratory is an important and often tedious daily task. Proprietary software is costly and by definition closed, but an open source modifiable and redistributable application, MyMolDB, described in the Journal of Computational Chemistry could make life easier for small lab managers.
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Journal Highlight: Comparison of novel sensory panel performance evaluation techniques with e-nose analysis integration
Date: Jun 30, 2011
Author:
A complex approach was used to evaluate the performance of a sensory panel with two novel techniques: GCAP (Gravity Center Area/Perimeter) and CRRN (Compare Ranks with Random Numbers). Profile analysis was performed on Sri Lanka black tea batches from different plantations; for the prediction of sensory data from electronic nose results partial least square regression and support vector machine regression were used. Prediction by support vector machine gave close correlation between the results of...
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Healthier skin: It's in the trees
Date: Jun 15, 2011
Author: David Bradley
Antioxidants are popular as so-called anti-aging ingredients in skin creams. Now, an analysis of HPLC, MS, NMR and assay data reveals how these healthful substances might be present in the leaf buds of poplar trees.
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Journal Highlight: Quantification of magnetic resonance spectroscopy signals with lineshape estimation
Date: May 24, 2011
Author:
Quantification of MRS signals is required for providing metabolite concentrations of the tissue under investigation. However, inhomogeneities of the static magnetic field and tissue heterogeneities affect the lineshape of MRS signals and thus quantification. We propose an extension of the self-deconvolution method, by estimating and smoothing a common lineshape using a robust method with local regression.
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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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