Advances in decomposing complex metabolite mixtures using substructure-and network-based computational metabolomics approaches
Covering: up to the end of 2020 Recently introduced computational metabolome mining
tools have started to positively impact the chemical and biological interpretation of …
tools have started to positively impact the chemical and biological interpretation of …
Accelerating metabolite identification in natural product research: toward an ideal combination of liquid chromatography–high-resolution tandem mass spectrometry …
Natural product research aims to characterize specialized metabolites from various living
organisms and assess their biological properties from either a chemical ecology or drug …
organisms and assess their biological properties from either a chemical ecology or drug …
Real-time prediction of 1 H and 13 C chemical shifts with DFT accuracy using a 3D graph neural network
Nuclear magnetic resonance (NMR) is one of the primary techniques used to elucidate the
chemical structure, bonding, stereochemistry, and conformation of organic compounds. The …
chemical structure, bonding, stereochemistry, and conformation of organic compounds. The …
The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research
JB McAlpine, SN Chen, A Kutateladze… - Natural product …, 2019 - pubs.rsc.org
Covering: up to 2018 With contributions from the global natural product (NP) research
community, and continuing the Raw Data Initiative, this review collects a comprehensive …
community, and continuing the Raw Data Initiative, this review collects a comprehensive …
Computer assisted structure elucidation (CASE): current and future perspectives
M Elyashberg, D Argyropoulos - Magnetic Resonance in …, 2021 - Wiley Online Library
The first efforts for the development of methods for Computer‐Assisted Structure Elucidation
(CASE) were published more than 50 years ago. CASE expert systems based on one …
(CASE) were published more than 50 years ago. CASE expert systems based on one …
MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy
Whether chemists or biologists, researchers dealing with metabolomics require tools to
decipher complex mixtures. As a part of metabolomics and initially dedicated to identifying …
decipher complex mixtures. As a part of metabolomics and initially dedicated to identifying …
Parallel nuclear magnetic resonance spectroscopy
Nuclear magnetic resonance (NMR) spectroscopy is a principal analytical technique used
for the structure elucidation of molecules. This Primer covers different approaches to …
for the structure elucidation of molecules. This Primer covers different approaches to …
[HTML][HTML] The repository chemotion: infrastructure for sustainable research in chemistry
P Tremouilhac, CL Lin, PC Huang… - … (International ed. in …, 2020 - ncbi.nlm.nih.gov
The repository Chemotion provides solutions for current challenges to store research data in
a feasible manner. A main advantage of Chemotion is the comprehensive functionality …
a feasible manner. A main advantage of Chemotion is the comprehensive functionality …
An automated framework for NMR chemical shift calculations of small organic molecules
When using nuclear magnetic resonance (NMR) to assist in chemical identification in
complex samples, researchers commonly rely on databases for chemical shift spectra …
complex samples, researchers commonly rely on databases for chemical shift spectra …
[PDF][PDF] NFDI4Chem-towards a national research data infrastructure for chemistry in Germany
The vision of NFDI4Chem is the digitalisation of all key steps in chemical research to support
scientists in their efforts to collect, store, process, analyse, disclose and re-use research …
scientists in their efforts to collect, store, process, analyse, disclose and re-use research …