Chemometrics & Informatics / Ezine

Skip to Navigation

Ezine RSS Feed

rss

Filter Ezines

Browse By Ezines

Filter by Supplier

Browse By Supplier

Learning from machines: Chemical yield prediction

Date: Mar 15, 2018

Author: David Bradley

Chemists in the US have found a way to predict reaction yields accurately while varying up to four reaction components using artificial intelligence.

Read More thumbnail image: Learning from machines Chemical yield prediction

DEREK deals with diabetes drug degradation products

Date: Mar 1, 2018

Author: Ryan De Vooght-Johnson

It is important to identify the degradation products of pharmaceutical compounds and to investigate their toxicity. Scientists from the National Institute of Pharmaceutical Education and Research in India used UHPLC and LC-MS to identify degradation products of the diabetes drug canagliflozin, using the toxicological software packages TOPKAT and DEREK to look at their likely toxicity.

Read More thumbnail image: DEREK deals with diabetes drug degradation products

Polarity parameters put in place by QSPR

Date: Feb 15, 2018

Author: Ryan De Vooght-Johnson

Computational prediction of relative retention times for HPLC can, in theory, save the running of numerous trials when developing new methods. Scientists from the Islamic Azad University in Tehran, looked at the prediction of solute polarity parameters, which can be used to calculate retention times, using a support vector machine technique and an enhanced replacement method.

Read More thumbnail image: Polarity parameters put in place by QSPR

The trouble with mass: Multivariate metabolism

Date: Feb 15, 2018

Author: David Bradley

A new analytical approach to the data by a team from Spain and the UK might have solved the riddle of why the bigger an animal is the lower its basal metabolic rate, the minimum energy used to stay alive.

Read More thumbnail image: The trouble with mass Multivariate metabolism

Journal Highlight: Source determination of red gel pen inks using Raman spectroscopy and ATR-FTIR spectroscopy combined with Pearson's product moment correlation coefficients and principal component analysis

Date: Feb 12, 2018

Author: spectroscopyNOW

The potential combination of Raman spectroscopy and ATR-FTIR spectroscopy with Pearson's product moment correlation coefficients and PCA has been examined to determine the actual source of red gel pen ink used to write a simulated threatening note.

Read More thumbnail image: Journal Highlight Source determination of red gel pen inks using Raman spectroscopy and ATR-FTIR spectroscopy combined with Pearsons product moment correlation coefficients and principal component analysis

Tree metabolite identification combats beetle devastation

Date: Feb 1, 2018

Author: Ryan De Vooght-Johnson

The emerald ash borer is an invasive beetle that is currently destroying vast numbers of ash trees in North America. Scientists from Trent University, Peterborough and RB Consulting (both Ontario, Canada) used LC-MS to compare the metabolites from ash trees attacked by the insect with those from unaffected trees, thus providing a convenient method of early detection.

Read More thumbnail image: Tree metabolite identification combats beetle devastation

Network premiere for fumarase-insufficient cells

Date: Jan 16, 2018

Author: Ryan De Vooght-Johnson

Fumarase is an important enzyme, and work with rats suggested that low levels may affect amino acid levels and possibly be associated with hypertension. Scientists in China have examined the metabolites of human cells that had been genetically altered to be deficient in fumarase, comparing them to the metabolites from control cells using GC-MS and chemometric methods, such as pathway analysis.

Read More thumbnail image: Network premiere for fumarase-insufficient cells

Journal Highlight: Feasibility of desorption electrospray ionization mass spectrometry for diagnosis of oral tongue squamous cell carcinoma

Date: Jan 15, 2018

Author: spectroscopyNOW

DESI-MS has been used to differentiate oral tongue squamous cell carcinoma from adjacent normal epithelium using PCA-LDA of the spectra, the m/z 700–900 prediction model showing a 91% accuracy rate.

Read More thumbnail image: Journal Highlight Feasibility of desorption electrospray ionization mass spectrometry for diagnosis of oral tongue squamous cell carcinoma

Astronomically aromatic: Organics in space

Date: Jan 15, 2018

Author: David Bradley

Astronomers using information from the Green Bank Telescope and a lot of chemical nous have made the first definitive interstellar detection of benzonitrile, an aromatic molecule that could provide a missing link between simpler organic compounds and polycyclic aromatic hydrocarbons.

Read More thumbnail image: Astronomically aromatic Organics in space

Chemometrics gets to the root of TCM UHPLC data

Date: Jan 1, 2018

Author: Ryan De Vooght-Johnson

Morinda root, or ba ji tian, is commonly used in traditional Chinese medicine for a variety of conditions, but there is a lack of analytical methods that give an overall picture of the active compounds present. Researchers from the Institute of Medicinal Plant Development in China have developed a method using UHPLC to assay 11 bioactive compounds in morinda root, classifying samples by means of hierarchical cluster analysis, principal component analysis and partial least-squares discriminant analysis.

Read More thumbnail image: Chemometrics gets to the root of TCM UHPLC data
Page:   Prev 1 2 3 4 5 6 7 Next

Social Links

Share This Links

Bookmark and Share

Microsites

Suppliers Selection
Societies Selection

Banner Ad

Click here to see
all job opportunities

Copyright Information

Interested in separation science? Visit our sister site separationsNOW.com

Copyright © 2018 John Wiley & Sons, Inc. All Rights Reserved