Birgitta Ryback

This type of stuff always freaks me out! But it seems unlikely that the coumarin content would actually be on toxic levels

Identifying molecules from MS1 spectra Master the art of turning intact mass spectrometry signals into molecules - no fragmentation needed

Ever wonder how to figure out a molecule’s formula just from its mass?
In today’s edition of Bioanalytical Bees, I break down how to ID compounds from scratch - no library, no MS2, just some mass spec magic.

bioanalytics.substack.com/p/identifyin...

#metabolomics #lcms

Thursday this week btw! Food>date with limited characters

Important MOB talk coming up: A tutorial on depositing data to Metabolomics Workbench. I’ll admit: I only do it when a journal requires it, and I don’t usually go the extra mile with metadata. Hoping this seminar changes my ways!

(Also, there’s free food 😊)
www.moboston.com/about

#metabolomics

I think they used both? Honestly I'm cool with MS1 ID (better than throwing out perfectly good features) especially if there's a validation experiment, but it should be with a reasonable tolerance and formula/rt matching. I tried to check the raw data but the DB didn't find the ID :/

Processing PubChem with Polars (Python) How to wrangle the world's largest chemical database on your laptop.

Need a reference database for metabolite profiling? Training an ML model on chemical structures? Pubchem is the world’s largest chemical database, @pola.rs streaming engine lets you wrangle it on your laptop.

bioanalytics.substack.com/p/processing...
#cheminformatics #bioinformatics #Chemsky

Top-4 DDA for a C18 separation leading to 631 differential metabolites? I do 2 complementary HILIC runs, top-15 DDA, and 600 _metabolites_ (not differential) is a 99th percentile result. I guess some of these annotations come from MS1 matching at that super generous 30 ppm allowable error?

What are internal standards, and why do they matter in LC/MS? Choosing the right standard to overcome matrix effects and improve data quality

What are internal standards and how exactly do we use them to correct for experimental hiccups? Shedding light on this important application of labelled metabolites.

bioanalytics.substack.com/p/what-are-i...

I hope that's the case because alternatives are worse 😆 And agreed I expect more rigor from Cell Metabolism

Do we still PubPeer? This is basically impossible

Optimizing Chromatography for Untargeted Metabolomics A data-driven approach

In untargeted (metabol)omics, we don’t know what we’re looking for, so how do we optimize separation while maximizing metabolite coverage?

Check out this post for some practical chromatography tips I wish I’d known earlier: bioanalytics.substack.com/p/optimizing...

#metabolomics #lcms

Our paper showing that ergothioneine controls mitochondrial function and exercise performance via direct activation of MPST is now published @cp-cellmetabolism.bsky.social

Thanks to everyone involved!

www.cell.com/cell-metabol...

A little late to Blusky but first things first: Join us at Metabolomics of Boston if you work on small molecule mass spectrometry! Come for the talks, stay for the people (& snacks, but maybe that's just me)