Nice piece of #CompMS.
Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses #JCherminform link.springer.com/article/10.1...
Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses - Journal of Cheminformatics
Quantification is a challenge for non-targeted analysis (NTA) with liquid chromatography–high resolution mass spectrometry (LC–HRMS), due to the lack of analytical standards. Quantification via struct...
link.springer.com
December 7, 2025 at 8:06 PM
Nice piece of #CompMS.
Up before sunrise and a little nervous, it’s my first keynote ever!
Speaking tonight at #ISMB2025 in the CompMS track about making proteomics AI ready. Expect metadata, MLMarker, and a lot of public data love. See you there!
@iscb.bsky.social
Speaking tonight at #ISMB2025 in the CompMS track about making proteomics AI ready. Expect metadata, MLMarker, and a lot of public data love. See you there!
@iscb.bsky.social
July 22, 2025 at 5:25 AM
Up before sunrise and a little nervous, it’s my first keynote ever!
Speaking tonight at #ISMB2025 in the CompMS track about making proteomics AI ready. Expect metadata, MLMarker, and a lot of public data love. See you there!
@iscb.bsky.social
Speaking tonight at #ISMB2025 in the CompMS track about making proteomics AI ready. Expect metadata, MLMarker, and a lot of public data love. See you there!
@iscb.bsky.social
A long due overview of our "secret" engine:
metabolomics.blog/2026/03/how-...
#metabolomics #lipidomics #lcms #compms #masster
metabolomics.blog/2026/03/how-...
#metabolomics #lipidomics #lcms #compms #masster
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 ...
metabolomics.blog
March 29, 2026 at 6:42 AM
A long due overview of our "secret" engine:
metabolomics.blog/2026/03/how-...
#metabolomics #lipidomics #lcms #compms #masster
metabolomics.blog/2026/03/how-...
#metabolomics #lipidomics #lcms #compms #masster
⏳ 1 week left to apply! Seeking proteomics data analysis wizards that are eager to push beyond the current boundaries of biology. Please RT 🙏 #PlantBiology, #Proteomics, #CompMS, #PlantSciJobs, @plantpostdocs, #Bioinformatics, #MassSpec, #PlantSci, tinyurl.com/pdcyzheb
April 28, 2026 at 7:22 AM
⏳ 1 week left to apply! Seeking proteomics data analysis wizards that are eager to push beyond the current boundaries of biology. Please RT 🙏 #PlantBiology, #Proteomics, #CompMS, #PlantSciJobs, @plantpostdocs, #Bioinformatics, #MassSpec, #PlantSci, tinyurl.com/pdcyzheb
I have realised that I don't have to put up with incomplete and inconsistent lipidomics data in MS-DIAL. Claude has decoded the internal .lbm2 lipidomics library and is writing me a parser so that I can add new data.
#VibeCoding #CompMS #Lipidomics #Metabolomics
#VibeCoding #CompMS #Lipidomics #Metabolomics
May 20, 2026 at 3:27 AM
I have realised that I don't have to put up with incomplete and inconsistent lipidomics data in MS-DIAL. Claude has decoded the internal .lbm2 lipidomics library and is writing me a parser so that I can add new data.
#VibeCoding #CompMS #Lipidomics #Metabolomics
#VibeCoding #CompMS #Lipidomics #Metabolomics
I don't think so. I believe his preferred SocMed is the CompMS Slack channel.
February 22, 2026 at 6:19 PM
I don't think so. I believe his preferred SocMed is the CompMS Slack channel.
#PlantScience, #PlantSci, #PlantBiology, #PlantSciJobs,
@plantpostdocs.bsky.social , #ComputationalProteomics, #Proteomics, #Bioinformatics, #MassSpec, #StructuralProteomics, #CompMS, @plantscience.bsky.social, @proteocure.bsky.social, @proteomicsnews.bsky.social
@plantpostdocs.bsky.social , #ComputationalProteomics, #Proteomics, #Bioinformatics, #MassSpec, #StructuralProteomics, #CompMS, @plantscience.bsky.social, @proteocure.bsky.social, @proteomicsnews.bsky.social
Job alert🚨 Postdoc (Computational Proteomics × Plant Immunity) 🌱
Join us to build a cross-species plant pan-terminome & study proteolysis in immunity with excellent collaborators: Bernhard Kuester, Mathias Wilhelm, @degradomics.bsky.social, Patrick Willems, @patrickbryant1.bsky.social
Please RT 🙏
Join us to build a cross-species plant pan-terminome & study proteolysis in immunity with excellent collaborators: Bernhard Kuester, Mathias Wilhelm, @degradomics.bsky.social, Patrick Willems, @patrickbryant1.bsky.social
Please RT 🙏
April 5, 2026 at 3:29 PM
Learn more about the CompMS COSI and discover ways to engage with the community:
Public Info
ISCB - International Society for Computational Biology
www.iscb.org
March 11, 2025 at 9:02 AM
Learn more about the CompMS COSI and discover ways to engage with the community:
Thanks! You've inspired me to begin laying out my desired outcomes in prompt form. Excited to see whether I can realise my compMS dreams.
January 22, 2026 at 4:03 AM
Thanks! You've inspired me to begin laying out my desired outcomes in prompt form. Excited to see whether I can realise my compMS dreams.
With two mixed teams of DaiSyBio, CompMS, and friends at the start, we had a great group out there despite the rain ☔ .
A special highlight: our first team placed 16th out of 103 teams 🎉
A special highlight: our first team placed 16th out of 103 teams 🎉
May 12, 2026 at 1:03 PM
With two mixed teams of DaiSyBio, CompMS, and friends at the start, we had a great group out there despite the rain ☔ .
A special highlight: our first team placed 16th out of 103 teams 🎉
A special highlight: our first team placed 16th out of 103 teams 🎉
This is the most amusingly misinterpretatable paper title I think I've ever come across.
#Metabolomics
#CompMS
#Python
#NoNotThatPython
www.nature.com/articles/s42...
#Metabolomics
#CompMS
#Python
#NoNotThatPython
www.nature.com/articles/s42...
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...
www.nature.com
March 19, 2026 at 8:41 PM
This is the most amusingly misinterpretatable paper title I think I've ever come across.
#Metabolomics
#CompMS
#Python
#NoNotThatPython
www.nature.com/articles/s42...
#Metabolomics
#CompMS
#Python
#NoNotThatPython
www.nature.com/articles/s42...
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
arxiv.org/abs/2510.21484
#Python #CompMS #MassSpec #metabolomics
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 ...
arxiv.org
December 2, 2025 at 4:42 AM
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
arxiv.org/abs/2510.21484
#Python #CompMS #MassSpec #metabolomics
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
🐦 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
December 1, 2023 at 12:29 PM
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
🐦 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
Extremely cool new #CompMS #Metabolomics preprint. from the team at Metabolomics Australia. Worth checking out for the compound name standardisation feature alone, but offers lots more.
chemrxiv.org/doi/full/10....
chemrxiv.org/doi/full/10....
Mapping out the Metabolome: Metabolite Annotation Propagation and Synthesis (MAPS) | ChemRxiv
Identification and annotation of unknown metabolites remain a significant challenge in untargeted metabolomics due to the vast chemical diversity and limitations of individual annotation tools. The putative identification of metabolites frequently yields ...
chemrxiv.org
April 28, 2026 at 4:08 AM
Extremely cool new #CompMS #Metabolomics preprint. from the team at Metabolomics Australia. Worth checking out for the compound name standardisation feature alone, but offers lots more.
chemrxiv.org/doi/full/10....
chemrxiv.org/doi/full/10....
This is a neat application of #CompMS to identifying pesticide residues in any DDA file.
github.com/j-a-dietrich...
github.com/j-a-dietrich...
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
github.com
March 18, 2026 at 6:57 PM
This is a neat application of #CompMS to identifying pesticide residues in any DDA file.
github.com/j-a-dietrich...
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
#CompMS
January 21, 2026 at 9:53 AM
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
#CompMS
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
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
Releases · systemsomicslab/MsdialWorkbench
Universal workbench incorporating msdial, msfinder, and mrmprobs - systemsomicslab/MsdialWorkbench
github.com
October 20, 2025 at 2:23 AM
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
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
💻 The CompMS Community of Special Interest fosters collaboration in computational mass spectrometry through the annual ISMB CompMS track and the CompMS Slack workspace at
Slack
compms.slack.com
January 9, 2026 at 10:02 AM
💻 The CompMS Community of Special Interest fosters collaboration in computational mass spectrometry through the annual ISMB CompMS track and the CompMS Slack workspace at
Bringing together researchers from proteomics, metabolomics, and related fields, CompMS bridges experimental and theoretical research to improve data integration and drive new discoveries in mass spectrometry.
March 11, 2025 at 9:02 AM
Bringing together researchers from proteomics, metabolomics, and related fields, CompMS bridges experimental and theoretical research to improve data integration and drive new discoveries in mass spectrometry.
Today’s COSI spotlight is on CompMS: Computational Mass Spectrometry!
CompMS advances the analysis of mass spectrometry data by fostering collaboration, innovation, and training in computational approaches.
CompMS advances the analysis of mass spectrometry data by fostering collaboration, innovation, and training in computational approaches.
March 11, 2025 at 9:02 AM
Today’s COSI spotlight is on CompMS: Computational Mass Spectrometry!
CompMS advances the analysis of mass spectrometry data by fostering collaboration, innovation, and training in computational approaches.
CompMS advances the analysis of mass spectrometry data by fostering collaboration, innovation, and training in computational approaches.