upload new data - Githubissues

beef-broccoli commented 3 years ago

Ni-catalyzed Suzuki cross coupling dataset (Doyle, Sigman, Merck) Section 3 of SI contain details on the reactions https://doi.org/10.26434/chemrxiv.14388557.v1

beef-broccoli commented 3 years ago

also attaching template and raw data here template+raw.zip

connorcoley commented 3 years ago

Thanks @beef-broccoli !

Template file:

K3PO4 solution input looks good
Catalyst solution input looks good
From the SI, the quantity of the aryl chloride seems to be 7.92 but 8.0 micromole is probably within the precision of that measurement
Boronic acid solution looks good (using molarity of water, 40 micromole seems approximate but good)
Procedure, setup, conditions, workup all look excellent. I find it reasonable that you've specified the internal standard input and its structure explicitly, but have omitted the messy details of that final dilution workup step.
Outcomes and analyses look good. Omitting the precise details of the analytical method is okay; you've captured the most important parts in the structured yields

Spreadsheet file

The spreadsheet doesn't align with the table in the SI, which makes it a little hard to check everything 100%. However, I mainly focused on doing some spot checks of SMILES strings and structures. All of the reactants and products look good, and I could match up enough specific yield% values between the spreadsheet and table to be confident they align
I won't check all of the ligand structures, but I imagine that the team knows how to handle its phosphine ligands :)
It might be nice to have a ligand name column in the spreadsheet to include that in the enumeration, just for human-legibility, but all of this information looks great. I will leave it up to you if you would like to add a ligand name identifier (and column) to the enumeration to re-submit the dataset, otherwise feel free to merge this in to the branch once all of the checks pass

beef-broccoli commented 3 years ago

@connorcoley Thanks! I will add the ligand names and upload the spreadsheet I used to do enumeration.

beef-broccoli commented 3 years ago

template+data.zip also uploading new template and spreadsheet used for enumeration here, just to keep a record

beef-broccoli commented 3 years ago

Also don't think I have write access to merge :(

connorcoley commented 3 years ago

This looks great! And oops sorry for the poor directions then; I'll merge this in. Thanks again!

open-reaction-database / ord-data