Mizoroki-Heck couplings with Ni and Pd, 4 x 96 well-plates, Newman 2023

[skearnes]

Hi @eisbr094, thanks for your submission! Could you please remove the *.xlsx files from the commit and attach them to a comment on the pull request instead?

[skearnes]

Hi @eisbr094, thanks for your submission! Could you please remove the *.xlsx files from the commit and attach them to a comment on the pull request instead?

Actually, I can take care of this as part of my review.

[eisbr094]

Hi @skearnes - just to confirm no action is needed on my part? I also made a small typo with the number - should be 384 reactions not 382. Thank you for your assistance -Eric

[skearnes]

Hi @skearnes - just to confirm no action is needed on my part? I also made a small typo with the number - should be 384 reactions not 382. Thank you for your assistance -Eric

Right, no action needed now. Will hopefully get to this in the next few days.

[skearnes]

Attaching the *.xlsx files here:

Vinyl ether plate ORD.xlsx Styrene plate ORD.xlsx Octene plate ORD.xlsx N-vinylpyrrolidone ORD.xlsx

[skearnes]

@eisbr094 can you please attach (in a comment) the reaction template pbtxt that you used for each dataset? I'm going to merge this so I can edit some minor things in the files so the tests will run.

[skearnes]

@eisbr094 could you also please update the description of this PR to include a high-level description of the data? I'll use that to update the dataset metadata that gets stored in the database via #168.

[eisbr094]

Hi @skearnes - here are the .txts for all 4 plates. I was unable to attach .pbtxt with GitHub. Can also attach to an email if you would prefer. Vinyl ether plate ORD_dataset (2) (1).txt Styrene plate ORD_dataset (2) (1).txt Octene plate ORD_dataset (2) (1).txt N-vinylpyrrolidone ORD_dataset (1) (1).txt

[skearnes]

Hi @skearnes - here are the .txts for all 4 plates. I was unable to attach .pbtxt with GitHub. Can also attach to an email if you would prefer. Vinyl ether plate ORD_dataset (2) (1).txt Styrene plate ORD_dataset (2) (1).txt Octene plate ORD_dataset (2) (1).txt N-vinylpyrrolidone ORD_dataset (1) (1).txt

Oh I'm actually looking for the short pbtxt template with the $ annotations that you coupled with the spreadsheets? You can upload the lot as a zip/tar to avoid the github file extension issues.

[eisbr094]

Hi @skearnes - here are the zipped templates. With respect to high level details for the PR - where should I do this? Thanks -Eric EI pbtxts.zip

[skearnes]

Hi @skearnes - here are the zipped templates. With respect to high level details for the PR - where should I do this? Thanks -Eric EI pbtxts.zip

Thanks; you can either add a new comment here or edit the PR description at the top.

[eisbr094]

Thank you - I have updated the title. Is this level of detail appropriate?

Thanks for all your help, Eric

[skearnes]

Great, thanks!

[skearnes]

@eisbr094 I'm going to make two additional changes based on the ord-help@ thread:

• I'm removing KOtBu entries where the amount added was zero
• I'm renaming the changed GC-FID analysis to GC-FID (slow) so there is a distinction in the analysis name as well as the description

Does that sound good to you?

[skearnes]

@eisbr094 I'm going to make two additional changes based on the ord-help@ thread:

• I'm removing KOtBu entries where the amount added was zero
• I'm renaming the changed GC-FID analysis to GC-FID (slow) so there is a distinction in the analysis name as well as the description

Does that sound good to you?

• I found 352 zero-valued amounts (expected since you said there were 8 non-zero per plate)
• I found 192 analyses where the "special" GC-FID method was used---should that have only affected one plate?

[eisbr094]

@skearnes sounds good for removing KOtBu where not applicable - makes sense that there were 352 non there. There should only be one plate (96 reactions) with the special GC-FID method was used (octene).The remaining plates were analyzed as normal. I realized there was a typo in the styrene plate. The fixed .pbtxt is here: styrene plate.zip

Sorry about that!

Eric

[skearnes]

Thanks!