Don't think you can beat that view to do chemistry in Paris'....

Did you miss this.... Introducing Partial Spectra DB 🧪—an open-access database for partially annotated lipids! ✨ Explore curated spectra - Browse, Search, and Download data for your workflows. 🌍 Got spectra? Contribute & help grow this community-driven resource! 🔗 www.lipidmaps.org/databases/pa...

The French Chemical Society (Société Chimique de France - SCF) is now on Bluesky - Welcome @reseauscf.bsky.social !!!

🚨 Webinar Time Update! 🚨 For our American colleagues, the time on our last announcement was incorrect due to daylight savings. 🕙 New Time: 10:00 AM PDT | 1:00 PM EDT | 5:00 PM GMT (UK time was correct but listed as BST) ✅ Zoom registration shows the correct time. #WebinarUpdate #DaylightSavings

We are looking for a CNRS chargé de recherche position in our team in Montpellier with great expertise on computational methods for the analysis of mass spectrometry data. And a love interest in Lipid if any. Don't hesitate to contact. #massSpec

@mingxunwang.bsky.social hey hope all is good. Is it a bug in gnps2 screen .. can't be 0.7 by default can it?

The deprotomeric dance of oxylipins in a mass spectrometer compute by QCxMS

@simonhammann.bsky.social too bad it is an MDPI right? #lipidmediators

plenty of good stories if you love lipid and oxidation; #lipidthug www.amazon.com/Breaking-Cha...

You've got to buy this great book and so funny to from the great Mikhail Shchpinov

The beauty of proper in silico ms2 fragmentation, QCxMS @grimmelab.bsky.social. your typical complex H dance for fragment m/z 203 of deoxyPG... Or The second from QCxMS also acknowledge deuteration studies..

You don't want to miss that .

hello GNPS2 lovers.. is there a way to go from GNPS2 to dashboard without deposit the data in massive or whatnot or by dropping them again in dashboard. example, with this GNPS gnps2.org/status?task=... how do you get the mzml files in dashboard? using a particular ID numbers?? cheers

Forgot the @terezapupuco.bsky.social @camilleog.bsky.social 😜

Here is our last paper, a novel deoxy like prostaglandin from DHA from Pavlíčková chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/... total synthesis, high resolution msms and its simulation by QCxMS and finally a little bit of molecular networking. Enjoy. We are at our best here. Chemist 2.0😅

Out today in @nature.com: Together with the Honigmann, Shevchenko, Drobot and Hof labs, we present a general workflow for imaging the localization and transport of individual lipids in cells and mapping their metabolism. www.nature.com/articles/s41...

Nice work, demonstrating determination of omega positions in lipid acyls using only RT prediction! www.nature.com/articles/s41...

Je suis photographe animalière, je vends mes photos pour vivre. Un partage, c’est plus qu’un simple clic : c’est me rendre visible. Merci ! 🙏

Never give up on the ANR granting..😅 ❤️ with one month delay because as good french we complained. thanks for supporting us with the new project Ima-ClickChe. The future of neuroprostane signaling is there. #ANR #oxylipin @agencerecherche.bsky.social

Looks like the file summary of gnps2 is down.. @mingxunwang.bsky.social cheers

Can you spot the fifth renegat?

So just imagine the number of potential bioactive precursor hepoxilins. Stagerring

Cinq more or less were known to man...now A little bit more

I am trying to make a gesture on how many novel trioxilins we discovered in one single analysis. Serendi_lipid. My new fav. #issfalquebec

like really no one

Whose voting for that slide at #issfal Québec?

Anyone from MAssQL? CANNOT get through the filtering option in gnps2? @mingxunwang.bsky.social If you have time, the mzml is fine for gnps2 but somehow does not pass the filtering before if added before. gnps2.org/status?task=... Thank you for any help from the community too.

After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemr... #compchem

@drchrispook.bsky.social @billsimmons.bsky.social can you beat that?

MASSQL lover. Do you have a way for extracting the colored-highlighted-filtered features into cystoscape? How can you retrieved them back there to get good quality images? Cheers

@mzmine.bsky.social hey guys, how feasible would it be to visualize the (XIC or base peak) chromatogram of the precursor(s) from which we selected one particular fragment and only those precursors. same as the picture but with the XIC of the precursor not the selected fragment..;

Working on the presentation for the ORCA 6.1 release event (next Tuesday, 17/06!). Here's a fun example of some new features. I took the protein+ligand 7PFM, used the new fragmentation tool (by N. Foglia) to automatically split it into all its residues and the ligand (differentiated by color). 1/2

@simonhammann.bsky.social can it be true stuff?😅

GNPS2 lover here, missing the feature of GNPS1. how to get directly to the library match? there is no link anymore. @mingxunwang.bsky.social Cheers

Congratulations to second year Phd student Anna Abramova for her prize. She is as bright as her clickable oxylipins. Marie Demion and I, are proud supervisors. Same goes to Jamie Bride our second PhD from the IDIL program, and her amazing novel talents for confocal analysis and expansion microscopy

@pieterdorrestein.bsky.social @mingxunwang.bsky.social 😅

how good are GNPS1 and 2? pretty great!! SO I make the first complain. How is it that noone ever complained about the non-title thingy in the network visualization? how do you know once you open a million of network like I like to do? Can't sleep after bachata/salsa championship...

For the oxylipins' lovers and more

Anyone from the @grimmelab.bsky.social to test at higher level the final conformers..to fit better 13C using your machine learning tool?

En images. From bottom to left, the workflow and the final 6, truly only 3. The natural #caylobolideA does seem to twist enough to accommodate it's H bonding, and not stay squared hence the huge sorting for part1 for most of those....

the Censo workflow always allows fast sorting of high lying conformers obtained from CREST or GOAT, but this time so many of them after part1, and this one is the worst case..I get only 25 for the last optimization part.

I was so tempted to do a Goat at R2scan-3C level and wait for ever..😆

my prefered Quantum NMR simulation for complex molecules? CREST/CENSO/ORCA Would it take forever? too many conformers? @grimmelab.bsky.social @faccts.de bsky.app/profile/nats... here a small discussion too (x.com/NatureSynthe...)

No one.😅

My abstract talk at next #issfal2025. The first to catch the inspiration wins a freebie. I know it is an unusual abstratct. But hey..

Has anyone used that crazy good protocol by @gjpattij.bsky.social to go from high res to low res. doi.org/10.1021/acsm... we have already acquired the data on our prefered trioxilins at multiple collision energy.. Just need the MRM workflow. Anyone has a tutorial, the website of Gary is off...

Hey team msms. Is anyone happy with the quad isolation for qtof bruker. Not talking of the tims ones. The classical ones..like the impact 2 for examples 😅. Thank you for any feedback

Looking for a talented chemist to join the lab..

As part of a new initiative, we seek to critically examine our complex histories, ensuring the preservation of the collective memory of these practices and emphasising the importance of acknowledging the intersectionality of natural heritage.

Shall I newbie like me be scared at getting that kind of accuracy for a kinetic CO bond of a TS under silica type of cyclization. and finding that the diff relied on the proton transfer... @orca-qc-official.bsky.social @faccts.de @bernadsz.bsky.social