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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

Coffee time: PARAFAC analysis of HPLC-DAD

Date: Sep 15, 2018

Author: David Bradley

Researchers in Brazil have used various volatile organic solvents to extract components of different types of coffee and used the PARAFAC method with high-performance liquid chromatography (HPLC) diode array data to create metabolomic fingerprints of reference and crossed coffees.

Read More thumbnail image: Coffee time PARAFAC analysis of HPLC-DAD

Journal Highlight: A potential golden age to come – Current tools, recent use cases, and future avenues for de novo sequencing in proteomics

Date: Aug 13, 2018

Author: spectroscopyNOW

An overview is presented of existing de novo peptide sequencing algorithms and software tools ranging from peptide sequencing to sequence‐to‐protein mapping, highlighting limitations of current methods and discussing new directions for a wider acceptance of de novo sequencing in the community.

Read More thumbnail image: Journal Highlight A potential golden age to come  Current tools recent use cases and future avenues for de novo sequencing in proteomics

Toxicity testing: The algorithms have it

Date: Aug 11, 2018

Author: David Bradley

A US study shows that database analysis more reliable than animal testing for toxic chemicals and could lead to computer algorithms replacing standard toxicology tests.

Read More thumbnail image: Toxicity testing The algorithms have it

Autism metabolites: Chemical analysis

Date: Jul 15, 2018

Author: David Bradley

A physiological test for autism spectrum disorder (ASD) was developed in 2017. Now an algorithm that extracts information from an analysis of a person's metabolic profile corroborates the findings and could lead to a new diagnostic approach allowing earlier medical intervention in children suspected of being on the spectrum.

Read More thumbnail image: Autism metabolites Chemical analysis

Journal Highlight: Partial least squares discriminant analysis for chemometrics and metabolomics: How scores, loadings, and weights differ according to two common algorithms

Date: Jun 18, 2018

Author: spectroscopyNOW

Two common algorithms for partial least squares discriminant analysis developed by Wold (NIPALS) and by Martens have been compared by graphical representations.

Read More thumbnail image: Journal Highlight Partial least squares discriminant analysis for chemometrics and metabolomics How scores loadings and weights differ according to two common algorithms

Chemical language: A "Babel Fish" for NMR

Date: Jun 15, 2018

Author: David Bradley

The idea of a common electronic language is linked closely to the growing need for open-access databases. Now, a team at the University of Geneva in Switzerland, has devised a common electronic language that gets around the problem of different laboratories using different language in conjunction with organic compounds and their nuclear magnetic resonance (NMR) spectroscopic data.

Read More thumbnail image: Chemical language A Babel Fish for NMR

Tail end: Bioinformatics braking proteins

Date: May 15, 2018

Author:

Informatics can identify "hotspots" of post-translational modification (PTM) activity on proteins, which has led researchers to a previously unknown mechanism that puts the brakes on an important cell signalling process involving the G proteins found in almost all living things.

Read More thumbnail image: Tail end Bioinformatics braking proteins
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