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Journal Highlight: SpinStudioJ: A cross‐platform NMR data acquisition and processing workbench based on a plug‐in architecture

Date: Apr 16, 2019

Author: spectroscopyNOW

A novel NMR data acquisition and processing workbench called SpinStudioJ uses a plug‐in‐based architecture and is based on Eclipse Rich Client Platform, providing a plug‐and‐play runtime mechanism and rich graphical user interface functionality.

Read More thumbnail image: Journal Highlight SpinStudioJ A crossplatform NMR data acquisition and processing workbench based on a plugin architecture

Order and disorder: Protein structure informatics

Date: Apr 15, 2019

Author: David Bradley

A bioinformatics approach to understanding disorder in proteins and the implications for disease builds on experimental data from nuclear magnetic resonance (NMR) spectroscopy.

Read More thumbnail image: Order and disorder Protein structure informatics

Statistical moment techniques sort out distorted peaks

Date: Mar 20, 2019

Author: Ryan De Vooght-Johnson

Most calculations and associated software involving chromatography peaks assume a ‘Gaussian’ peak shape, but often this is not the case. Researchers from the University of Texas at Arlington and AbbVie’s Process Analytical Technology centre in Chicago have developed a new user-friendly method for calculating peak parameters using statistical moments, while also providing a free Excel template for calculations.

Read More thumbnail image: Statistical moment techniques sort out distorted peaks

Journal Highlight: REFLEX: a program for the analysis of specular X‐ray and neutron reflectivity data

Date: Mar 18, 2019

Author: spectroscopyNOW

A freeware standalone program named REFLEX dedicated to the simulation and analysis of X-ray and neutron reflectivity from multilayers that was first written two decades ago with constant improvements since, has been published for the first time.

Read More thumbnail image: Journal Highlight REFLEX a program for the analysis of specular Xray and neutron reflectivity data

Asbestos analysis: Drinking water contamination

Date: Mar 15, 2019

Author: David Bradley

A stepwise multiple differential Fourier-transform infra-red spectra method inductively coupled plasma optical emission spectrometry with a partial least squares method, and have been used to carry out a quantitative analysis of asbestos in drinking water.

Read More thumbnail image: Asbestos analysis Drinking water contamination

Internal standard calculations ensure improved determinations

Date: Mar 6, 2019

Author: Ryan De Vooght-Johnson

Internal standard methods are widely used to determine accurate analyte concentrations, but the arithmetic typically used for internal standard calculations can lead to errors. Researchers from the Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry RAS and Ampersand Ltd (both Moscow) describe an improved method for the calculation of analyte concentrations using internal standards.

Read More thumbnail image: Internal standard calculations ensure improved determinations

Wine aromas: Screening design is great for wine

Date: Feb 20, 2019

Author: Ryan De Vooght-Johnson

The flavour of wines depends on a wide variety of aroma compounds, of which aliphatic acids are an important group. Researchers from three Portuguese universities looked at optimising the conditions for solid-phase microextraction (SPME) of wine acids, using a definitive screening design (DSD) and principal component analysis (PCA). 

Read More thumbnail image: Wine aromas Screening design is great for wine

Journal Highlight: Determination of liquid egg composition using ATR‐FTIR spectroscopy and chemometrics

Date: Feb 20, 2019

Author: spectroscopyNOW

A novel technique that determines the components of liquid whole egg using ATR‐FTIR spectroscopy with partial least square regression has been presented.

Read More thumbnail image: Journal Highlight Determination of liquid egg composition using ATRFTIR spectroscopy and chemometrics

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
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