Emma Schymanski

@[email protected]
104 Followers
51 Following
148 Posts
#cheminformatics nerd, professor, scientist, engineer, wife, mother, 🇦🇺 in 🇱🇺🇪🇺. FNR ATTRACT Fellow, LCSB, University of Luxembourg
#OpenScience #MassSpec #Exposome. Messages in 🇦🇺🇩🇪
ECI Group Websitehttps://wwwen.uni.lu/lcsb/research/environmental_cheminformatics
ORCIDhttps://orcid.org/0000-0001-6868-8145
Google Scholarhttps://scholar.google.com/citations?hl=en&user=ypFbzJQAAAAJ
GitHubhttps://github.com/schymane/
Show threadEmma SchymanskiJan 15
@exa oh yes, experienced that before ...
Congrats on your new position! It was mentioned in the LCSB newsletter today but I didn't have your new email address to write. Hope it goes well 🙂
Show threadEmma SchymanskiAug 3, 2025
@egonw thanks Egon and kudos to Sivani for leading the charge!
Emma SchymanskiAug 3, 2025
Egon Willigh☮gen 🟥Aug 2, 2025

interesting perspective by @schymane et al.: "Reporting Chemical Data in the Environmental Sciences" https://doi.org/10.1021/acsenvironau.5c00034

"This paper provides background, examples, and recommendations on how to report chemical data in a findable, accessible, interoperable, and reproducible (FAIR) manner within environmental science disciplines."

Show threadEmma SchymanskiJul 27, 2025
@egonw it doesn't exist yet as InChI have prioritized other developments first, seemed too much was going on in other areas to add even more complications...
Show threadEmma SchymanskiJul 24, 2025
@egonw yes that is the paper. We will be potentially getting some polymer data for MassBank EU (interest from two sources) hence my interest in whether this actually works. We may have some test data soon, but if you're at a workshop it could be nice to scope with some small examples to see if it works or not?
Show threadEmma SchymanskiJul 23, 2025
@egonw and could you create the same InChI(Key) if the Cx part is different but underlying part the same, or does this also change (consistently)? As in, would it serve as an identifier, or is it just capable of producing output but not in line with InChI concepts?
Show threadEmma SchymanskiJul 23, 2025
@egonw hmm well we tried to implement an InChI flavour that could account for various uncertainties but as far as I know that's on hold indefinitely while other project get worked on / wrapped up. So I wonder what kind of InChI that is then ...
Show threadEmma SchymanskiJul 23, 2025
@egonw is the InChI(Key) actually valid for the whole structure or just for the skeleton without the Cx bit?
Emma SchymanskiJul 10, 2025

Here are the slides for my talk on #OpenScience #metabolomics and #exposomics this morning at #JOBIM2025
https://zenodo.org/records/15819524

Thanks to the @JOBIM2025 organizers for a great event!

[JOBIM2025] Open Science Data Processing and Integration Workflows in Metabolomics and Exposomics

Keynote Presentation for the "Data Processing and Integration in Metabolomics" Session on Thursday July 10th at JOBIM2025 in Bordeaux, France. Many thanks to the organizers for the invitation! https://jobim2025.labri.fr/

Zenodo
Show threadEmma SchymanskiJun 26, 2025
@sneumann congrats to our winners and thanks for doing the delivery on our joint behalf!