How we analyze untargeted metabolomics data - yet another metabolomics club As a lab primarily interested in metabolomics applications, our publications usually focus on the biological results and their relevance. Much more rarely do we describe the infrastructure that turns ...

A long due overview of our "secret" engine:
metabolomics.blog/2026/03/how-...

#metabolomics #lipidomics #lcms #compms #masster

Python metabolomics uncovers a conserved postprandial metabolite and gut–brain feeding pathway - Nature Metabolism Leveraging pythons as an extreme model of feeding and fasting behaviour, this study uncovers para-tyramine-O-sulphate as a conserved postprandial metabolite that links nutrient intake to energy balanc...

This is the most amusingly misinterpretatable paper title I think I've ever come across.
#Metabolomics
#CompMS
#Python
#NoNotThatPython

www.nature.com/articles/s42...

GitHub - j-a-dietrich/Spectral-Alerts: Spectral alerts for nontarget screening of pesticides. Spectral alerts for nontarget screening of pesticides. - j-a-dietrich/Spectral-Alerts

This is a neat application of #CompMS to identifying pesticide residues in any DDA file.

github.com/j-a-dietrich...

Apparently Claude 4.5 was released in Nov 2025, so things continue to develop. I have no idea how good the older models were, but this one is really impressive.
#CompMS

Nice piece of #CompMS.

eMZed 3: flexible and interactive development of scalable LC-MS/MS data analysis workflows in Python Liquid chromatography-mass spectrometry (LC-MS/MS) data analysis requires adaptable software solutions to meet diverse analytical needs. We present eMZed 3, a modern Python framework for flexible and ...

eMZed 3: flexible and interactive development of scalable LC-MS/MS data analysis workflows in Python
arxiv.org/abs/2510.21484
#Python #CompMS #MassSpec #metabolomics

Releases · systemsomicslab/MsdialWorkbench Universal workbench incorporating msdial, msfinder, and mrmprobs - systemsomicslab/MsdialWorkbench

Nice. The latest release from @msdial.bsky.social
has reintroduced support for the MZ-Tab export format.
github.com/systemsomics...

There's already a #Python library for parsing MZ-Tab output to pandas dfs.
pyteomics.readthedocs.io/en/latest/ap...
#MassSpec #Metabolomics #CompMS

EuBIC Winter School 2024 Five days of keynotes, workshops, flash talks, posters, and more on computational mass spectrometry 15-19 January 2024 @ Winterberg, Germany https://www.eubic-ms.org/events/2024-winter-school Keynote speakers: Ben Neely, Cecilia Lindskog, Dirk Valkenborg, Juan Antonio Vizcaino, Laurent Gatto, Nils Hoffmann, Niveda Sundararaman, Robbin Bouwmeester, Thomas Burger, Wen-Feng Zeng Special guest: Ben Orsburn Sponsors: MSAID, Evosep, Matrix Science, Bioinformatics Solutions Inc Powered by: EuPA, PROTrEIN, de.NBI

Today is the last day to:
🐦 Register with extended early bird
📃 Submit an abstract for a flash talk / poster
for the #EuBIC2024 Winter School on computational mass spectrometry.

Check out the full program on eubic-ms.org/events/2024-...

#teammassspec #proteomics #compms