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Food poisoning: Machines learn about it

Date: Feb 15, 2019

Author: David Bradley

A machine-learning approach could be used to pinpoint the animal source of a food-poisoning outbreak, according to US researchers. Specifically, the team has demonstrated efficacy with certain Salmonella outbreaks.

Read More thumbnail image: Food poisoning Machines learn about it

Journal Highlight: Scavager: A versatile postsearch validation algorithm for shotgun proteomics based on gradient boosting

Date: Jan 23, 2019

Author: spectroscopyNOW

A new postsearch validation tool for database protein identification called Scavager that used CatBoost, an open‐source gradient boosting library, showed improved efficiency compared with the other popular algorithms.

Read More thumbnail image: Journal Highlight Scavager A versatile postsearch validation algorithm for shotgun proteomics based on gradient boosting

Cheminformatics finds novel pesticides: Analytical targeting

Date: Jan 15, 2019

Author: David Bradley

Cheminformatics is being used by a team from Romania and Japan to help in the search for next-generation insecticides that could be used as successors to the standard neonicotinoids.

Read More thumbnail image: Cheminformatics finds novel pesticides Analytical targeting

Pharmacokinetics and log P can correlate with TLC

Date: Jan 7, 2019

Author: Ryan De Vooght-Johnson

Diphenylacetamides can have important pharmacological properties, so the study of their quantitative structure–property relationships (QSPR) is a useful exercise. Scientists from the University of Novi Sad and the University of Belgrade (both Serbia) estimated the polarity of a group of diphenylacetamides using TLC under various conditions, comparing the results with other parameters using chemometric methods such as cluster analysis (CA) and principal component analysis (PCA).

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Journal Highlight: Chemometrical and molecular methods in olive oil analysis: A review

Date: Dec 10, 2018

Author: spectroscopyNOW

This review presents the multivariate methods that have been used in chemometrics associated with olive‐based product research, including all types of multivariate data such as chemical, molecular, sensory, marketing and cultural.

Read More thumbnail image: Journal Highlight Chemometrical and molecular methods in olive oil analysis A review

Chemometrics of cannabinoids: THC under strain

Date: Nov 15, 2018

Author: David Bradley

 A chemometric approach has demonstrated that many strains of marijuana (Cannabis sativa) have almost identical levels of the psychoactive components tetrahydrocannabinol (THC) and cannabidiol (CBD), despite the urban folklore and street names associated with different "products".

Read More thumbnail image: Chemometrics of cannabinoids THC under strain

Journal Highlight: Moving window partial least squares after orthogonal signal correction as a coupling method for determination of uranium and thorium by ultrasound‐assisted emulsification microextraction

Date: Nov 12, 2018

Author: spectroscopyNOW

A fast, simple, and efficient ultrasound‐assisted emulsification microextraction coupled with orthogonal signal correction‐moving window PLS has been used for the preconcentration and simultaneous spectrophotometric determination of uranium and thorium in water.

Read More thumbnail image: Journal Highlight Moving window partial least squares after orthogonal signal correction as a coupling method for determination of uranium and thorium by ultrasoundassisted emulsification microextraction

Journal Highlight: Alternative data processing techniques for serial NMR experiments

Date: Oct 15, 2018

Author: spectroscopyNOW

The principles of alternative, joint processing of FID signals in NMR spectroscopy have been discussed for accordion spectroscopy, multidimensional decomposition, Radon transform, a combination of compressed sensing and the Laplace transform in the first review on serial NMR data processing approaches.

Read More thumbnail image: Journal Highlight Alternative data processing techniques for serial NMR experiments

Paediatric malnutrion: EHRs offer automated warnings

Date: Oct 15, 2018

Author: David Bradley

Data from electronic health records (EHR) can be used to create an automated screening tool for malnutrition in paediatric hospital inpatients, according to work by a US team of clinicians, dietitians, and researchers.

Read More thumbnail image: Paediatric malnutrion EHRs offer automated warnings

Journal Highlight: Rapid determination of soil classes in soil profiles using vis–NIR spectroscopy and multiple objectives mixed support vector classification

Date: Sep 17, 2018

Author: spectroscopyNOW

The multiple objectives mixed support vector classification method provides a fast objective diagnostic of soil classes for use in soil surveys and can help to update soil databases.

Read More thumbnail image: Journal Highlight Rapid determination of soil classes in soil profiles using visNIR spectroscopy and multiple objectives mixed support vector classification
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