QcxMS simulation to retrieve unknown? here is an unknown trioxilin. I used 4 different deprotomers of this trioxilin each at two different energy. Average it all, and run a search (based on a simplecosine and a few simple tricks, like removing too many even mz/weighted-fit) against oxidized PUFA

pubs.acs.org/doi/10.1021/... Another step for oxylipins. Now with ion identity. Thank you the Barbas team for this great collaboration . And of course @angelsi.bsky.social

Where has this molecule been detected before across samples, organisms, body parts, and environments? With StructureMASST, you can explore this directly by entering a molecule name and running a search in your browser. 🔗 structure-masst.gnps2.org 📄 www.nature.com/articles/s41...

Our paper on the #ORCA #Python Interface OPI is published in #JCTC! pubs.acs.org/doi/full/10.... Check it out and join the OPI community. OPI on GitHub: github.com/faccts/opi OPI documentation: www.faccts.de/docs/opi/docs #FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Hey Avogadro fan.. 1.2 version only. Is there like a magic way to properly draw and optimize (just for the sake of then going to xtb) some cobalt carbonyl complexes . Mine goes bunker's everytime . First time with metal for me.

Today they told me no more than an hour for weekly presentation in the group.. I did 20 min too long and still got my cake.

The full revident is reading for our initial training

Karolinska Institute is hiring: Postdoctoral studies (scholarship) lipid mediator metabolomics and mass spectrometry

my workshop is available here: jorainer.github.io/xcms4gnps2/ - with contribution from @philouail.bsky.social

Tout le monde connaît les photos retouchées de l'époque stalinienne, et comme disait Karl, "la 1e fois comme tragédie, la seconde comme farce", on a maintenant l'équivalent trumpien plaqué or, les plaques officielles de la Maison Blanche insultant ses prédécesseurs... www.nbcnews.com/politics/whi...

Big baby has arrived..

The video is up in YouTube! CASSCF with ORCA, merging metal and ligand fragment wavefunctions to retrieve all metal 3d orbitals. #compchem #chemsyk #CASSCF #Corrole #ORCA youtu.be/LAm9jEFDjKM

Really no one

What do you think is coming to the lab?

Stage de master 1 au labo pour la synthèse de dérivés de produits naturels.. appliquez..

Stage master 2 au labo. Etude ciblée et non ciblée de l’épilipidome par spectrométrie de masse haute résolution : utilisation des « réseaux moléculaires »... Sponsorisé par Gattefose ...

Old spectrometer stuff is always useful.. spot it 😎😅and from what...

🎉 This month’s LIPID MAPS Webinar is TODAY 🥳 📢 Presenter: Dr Sven Heiles 📝 Talk: "Visualizing cellular lipid distributions by mass spectrometry imaging" Don’t miss out— last chance to register: buff.ly/5PrZRnr ⏰ Note unusual US timings due to daylight savings: 10 AM PDT | 1 PM EDT | 5 PM GMT

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