Automated LC-MS analysis and data extraction for high-throughput chemistry

[bdeadman]

I'm reviewing the dataset and will then replace the file before opening the PR. Will need to update the branch as well.

[github-actions[bot]]

Change summary:	Filename	Added	Removed	Changed
dataset.pbtxt	0	0	0
	0	0	0

[github-actions[bot]]

Change summary:	Filename	Added	Removed	Changed
data/54/ord_dataset-5415f83da68e4797856ddd330dda5c61.pb.gz	48	0	0
	48	0	0

[bdeadman]

Original dataset preparation by @qai222 in #192, and reviewed by me. As part of the review I have directly implemented my corrections into a replacement dataset file.

This is a 48 reaction dataset which was included in the paper introducing the PyParse LC processing software (dx.doi.org/10.1039/d3dd00167a). In review I have made the following edits:

• Moved the details about how the catalyst input was added (as a solution, and then evaporated) to the addition device details with CUSTOM type.
• Replaced some special character codes (e.g. \316\274) with a simple text equivalent (e.g. mu -> u) to ensure it displays in ORD.
• Removed some line breaks and white space.
• Added CAS and MDL numbers for the catalysts - this is the start of the ORD catalyst library.
• Tweaked format of RecordCreation timestamp to ensure it validates in submission.

Preparation files for the revised dataset here qai-2 BJD preparation files.zip

[bdeadman]

Oops - the new dataset may be missing the correct name and description. Fix incoming.

Now fixed!

[github-actions[bot]]

Change summary:	Filename	Added	Removed	Changed
data/54/ord_dataset-5415f83da68e4797856ddd330dda5c61.pb.gz	48	0	0
	48	0	0

[github-actions[bot]]

Change summary:	Filename	Added	Removed	Changed
data/54/ord_dataset-5415f83da68e4797856ddd330dda5c61.pb.gz	48	0	0
	48	0	0

[bdeadman]

@skearnes - another dataset for GitHub review. This was prepared by @qai222 but then I've made some changes in review. A full review isn't needed, but a quick check would be useful.