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Chemometrics captures cosmetic contamination compounds

Date: Aug 15, 2018

Author: Ryan De Vooght-Johnson

Glucocorticoid steroids are sometimes illegally added to face masks, but the unambiguous detection and quantification of such compounds can be difficult since they often have similar structures. Researchers from Hunan University, Changsha, China, used LC-MS in combination with an alternating trilinear decomposition (ATLD) algorithm to separate closely related glucocorticoids.

Read More thumbnail image: Chemometrics captures cosmetic contamination compounds

Prediction of GC RT shows impressive accuracy

Date: Aug 10, 2018

Author: Ryan De Vooght-Johnson

The accurate prediction of GC retention times from thermodynamic properties is useful in order to save time and money, but still remains a challenge. Scientists from the University of Alberta, Edmonton, Canada, developed a mathematical model for retention times, successfully applying it to five different compounds.

Read More thumbnail image: Prediction of GC RT shows impressive accuracy

Journal Highlight: Denaturing high‐performance liquid chromatography and principal component analysis for identification of DNA point mutations in breast cancer and lymphoma samples

Date: Aug 6, 2018

Author: separationsNOW

PCA was applied to analyze the liquid chromatograms from 3 different genes to identify mutated samples in lymphoma and breast cancer patients with a good ratio of prediction.

Read More thumbnail image: Journal Highlight Denaturing highperformance liquid chromatography and principal component analysis for identification of DNA point mutations in breast cancer and lymphoma samples

Journal Highlight: Sample preparation in foodomic analyses

Date: Jul 9, 2018

Author: separationsNOW

The use of highly sophisticated instruments for high‐performance and high‐throughput analyses, as well as miniaturization and the use of laboratory robotics in metabolomics, proteomics, peptidomics, and genomics, have been reviewed.

Read More thumbnail image: Journal Highlight Sample preparation in foodomic analyses

Journal Highlight: Microbial and metabolic multi‐omic correlations in systemic sclerosis patients

Date: Jun 25, 2018

Author: separationsNOW

The fecal microbiota and plasma metabolomes of patients with systemic sclerosis have been characterised, showing that a reduced model of nine bacteria can differentiate patients from healthy controls.

Read More thumbnail image: Journal Highlight Microbial and metabolic multiomic correlations in systemic sclerosis patients

Journal Highlight: Updating chromatographic predictions by accounting ageing for single and tandem columns

Date: Jun 11, 2018

Author: separationsNOW

Models for predicting chromatographic behaviour on single and coupled columns which have aged have been adapted to correct the time and peak profiles.

Read More thumbnail image: Journal Highlight Updating chromatographic predictions by accounting ageing for single and tandem columns

Columns calculations converted to account for ageing

Date: May 30, 2018

Author: Ryan De Vooght-Johnson

Modelling techniques allow for the prediction of the chromatographic behaviour of many compounds, but in practice much chromatography is carried out on old columns, the properties of which will probably have changed over time. Scientists from the University of Valencia, Spain, looked at how models could be adapted to account for the changes in HPLC column properties over the years.

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Journal Highlight: A simple, fast, and accurate thermodynamic‐based approach for transfer and prediction of gas chromatography retention times between columns and instruments Part III: Retention time prediction on target column

Date: May 7, 2018

Author: separationsNOW

Models have been derived for the transfer and prediction of retention time from a reference GC column to the target column using experimental data for a separate mixture of compounds, based on the thermodynamic‐based parameters of the target compound on the reference column.

Read More thumbnail image: Journal Highlight A simple fast and accurate thermodynamicbased approach for transfer and prediction of gas chromatography retention times between columns and instruments Part III Retention time prediction on target column

NIST spectral library matching was poor, puzzling Livermore

Date: May 3, 2018

Author: Ryan De Vooght-Johnson

The NIST library is routinely used for identifying compounds from their mass spectra, but occasionally the matches between experimental and library data are poor. Researchers from the Lawrence Livermore National Laboratory (Livermore, California) found that an impurity in a sample of a chemical incapacitating agent gave a mass spectrum that differed significantly from that in the NIST library.

Read More thumbnail image: NIST spectral library matching was poor puzzling Livermore

Journal Highlight: Metabolite identification of the antimalarial naphthoquine using liquid chromatography–tandem high‐resolution mass spectrometry in combination with multiple data‐mining tools

Date: Apr 9, 2018

Author: separationsNOW

Metabolite profiling of naphthoquine has been studied in six liver microsomal incubates, seven recombinant CYP enzymes and the rat model by LC-HRMSn in conjunction with online H/D exchange and multiple data‐mining tools applied in tandem.

Read More thumbnail image: Journal Highlight Metabolite identification of the antimalarial naphthoquine using liquid chromatographytandem highresolution mass spectrometry in combination with multiple datamining tools
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