Introduction to the ChemInfo ELN of ISIC
CH-609 / 1 credit
Teacher(s): Patiny Luc, Schwaller Philippe, Vacat .
Language: English
Remark: October 10th 2022
Frequency
Only this year
Summary
This course will be on Electronic Laboratory Notebooks and is aimed at (future) users. Multiple electronic lab notebooks exists. The course will focus on the Cheminfo tools (https://eln.epfl.ch/).
Content
Pre-workshop assignment
- Documentation of current research data management and research workflow (what data are generated, how are they analyzed, stored, and backed up)
- What are the current bottlenecks and pain-points
- What works well?
- Fill pre-workshop survey
- User story of how the ELN should look like
Workshop (10.10.2022, in person in Sion)
- Introduction to the cheminfo ecosystem:
- Philosophy
- Store/retrieve original data
- Extract knowledge
- Publish machine actionable data
- Overview of existing tools in the cheminfo ELN (image analysis, mass spec, ML, XRD, isotherm, export, TGA,  )
- Deep dive into three tools available in the cheminfo ELN
- Interactive discussions:
- What is missing?
- What does not work?
- What would be the best support mechanism?
Post-Workshop
- Submit feature requests, bug reports, ideas
Keywords
electronic laboratory notebooks
Learning Prerequisites
Required courses
Basic thermodynamics and some basic knowledge on computational methods (e.g., Matlab or programming)
Learning Outcomes
By the end of the course, the student must be able to:
- Make chemical data machine actionable.
- Use ELNs to store and retrieve data,
Resources
Bibliography
Jablonka, K. M.; Patiny, L.; Smit, B. Making the Collective Knowledge of Chemistry Open and Machine Actionable.
Nat. Chem. 2022, 14 (4), 365–376. https://doi.org/10.1038/s41557-022-00910-7.
(2) Patiny, L.; Zasso, M.; Kostro, D.; Bernal, A.; Castillo, A. M.; Bolaños, A.; Asencio, M. A.; Pellet, N.; Todd, M.;
Schloerer, N.; Kuhn, S.; Holmes, E.; Javor, S.; Wist, J. The C6H6 NMR Repository: An Integral Solution to Control
the Flow of Your Data from the Magnet to the Public. Magnetic Resonance in Chemistry 2018, 56 (6), 520–528.
https://doi.org/10.1002/mrc.4669.
In the programs
- Exam form: Project report (session free)
- Subject examined: Introduction to the ChemInfo ELN of ISIC
- Lecture: 7 Hour(s)
- Project: 14 Hour(s)