How are people automating reaction series data processing from chromatograms/spectra into presentation-ready materials?
Hi all,
In organic synthesis (metal complex catalysis, to be more precise) I've often ended up running large series of similar reactions (optimization screens, substrate scope studies, catalyst/load variations, etc.).
A lot of the post-lab work becomes damn repetitive and annoying: extracting information from chromatograms/spectra, collecting yields, organizing conditions and results, comparing trends, and preparing publication-ready tables, plots or figures.
I’m curious do people actually automate this workflow, especially starting from raw analytical data. Maybe some Python pipelines, Excel automation, ELNs/LIMS, AI tools, or custom scripts?
Would be interested to hear what actually works in practice.