The authors have used a computational framework for automatic reaction discovery and kinetic model construction to explore the elementary reactions during methane pyrolysis. They automatically build the methane reaction network, going from ab initio molecular dynamics to kinetic modeling predictions.
Highlighting a neat paper in #ChemicalScience that might have relevance to #Glycotime (I think, and I hope since I am not within this area of research. Apologies if I got this wrong!)?
"De novo glycan sequencing by electronic excitation dissociation MS2-guided MS3 analysis on an Omnitrap-Orbitrap hybrid instrument"
When this one was submitted I was really interested in the use of the hybrid instrument. Very cool analytical work!