Phili
philouail.bsky.social
Phili
@philouail.bsky.social
A happy (and a bit stressed) PhD student, doing her best to navigate software development in R and having fun doing it.
Wanna learn LC-MS/MS analysis in R ? Click https://github.com/rformassspectrometry/Metabonaut
Reposted by Phili
let's get the community rolling 💪! Thanks to Vilhelm Suksi from @antagomir.bsky.social 's group for the contribution of the notame vignette 🙌
January 7, 2026 at 3:25 PM
🚀 New release: Metabonaut v1.4.0 is here!

1️⃣ New integration with the notame package for robust feature selection. 2️⃣ Added GNPS2 FBMN export for molecular networking.

Explore the updates: rformassspectrometry.github.io/Metabonaut/

#Metabolomics #RStats #OpenScience #MassSpec #Bioconductor
Exploring and Analyzing LC-MS Data
This resource hosts tutorials and end-to-end workflows describing how to analyze LC-MS/MS data, from raw files to annotation, using Bioconductor packages.
rformassspectrometry.github.io
January 7, 2026 at 1:15 PM
Reposted by Phili
Great work from @philouail.bsky.social 🙌

#xcms now fully integrated into @bioconductor.bsky.social 💪

👉 #metabolomics #MassSpectrometry #rstats
Out now! xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem doi.org/10.1021/acs....
with Phillipine and @jorainer.bsky.social (EURAC), @metabomichael.bsky.social, Hendrik and Norman from @ipbhalle.bsky.social, @janstanstrup.bsky.social, et al.
xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem
High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing data set scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and streamlined workflows. Since its introduction in 2005, the xcms R package has become one of the most widely used tools for LC-MS data preprocessing. Developed through an open-source, community-driven approach, xcms maintains long-term stability while continuously expanding its capabilities and accessibility. We present recent advancements that position xcms as a central component of a modular and interoperable software ecosystem for metabolomics data analysis. Key improvements include enhanced scalability, enabling the processing of large-scale experiments with thousands of samples on standard computing hardware. These developments empower users to build comprehensive, customizable, and reproducible workflows tailored to diverse experimental designs and analytical needs. An expanding collection of tutorials, documentation, and teaching materials further supports both new and experienced users in leveraging broader R and Bioconductor ecosystems. These resources facilitate the integration of statistical modeling, visualization tools, and domain-specific packages, extending the reach and impact of xcms workflows. Together, these enhancements solidify xcms as a cornerstone of modern metabolomics research.
doi.org
December 9, 2025 at 7:11 AM
Reposted by Phili
September 17, 2025 at 9:24 AM
Reposted by Phili
Philippine @philouail.bsky.social presenting #xcms , summary of 20 years development and recent extensions at the #MetSoc2025 conference!

#ProudPI 😎 #rstats @bioconductor.bsky.social #metabolomics #MassSpectrometry
June 26, 2025 at 9:10 AM
Reposted by Phili
@jorainer.bsky.social and @philouail.bsky.social gave a great overview of the ecosystem around #RforMassSpectrometry and #XCMS!

#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)
June 26, 2025 at 9:32 AM
🚀 New in Metabonaut: tested xcms on a 4,000+ sample LC-MS dataset — all on a laptop! 💻
Fully reproducible + now possible thanks to dev improvements in xcms.
Vignette: rformassspectrometry.github.io/Metabonaut/a...

Big thanks to @jorainer.bsky.social

#RStats #MassSpec #OpenScience #Metabonaut
Large Scale Data Preprocessing with xcms
rformassspectrometry.github.io
June 4, 2025 at 11:14 AM
Reposted by Phili
Work from @philouail.bsky.social with contributions from William Kumler, Pablo Vangeenderhuysen and Carl Brunius! Thanks! 🥳
April 18, 2025 at 7:02 AM
Reposted by Phili
And big thanks also to the @eubic-ms.org hackathon team contributing to our #SpectriPy package github.com/RforMassSpec... !

Next on the list submission of the package to 👉 @bioconductor.bsky.social
April 11, 2025 at 10:56 AM
Reposted by Phili
One thing maybe not discussed enough is the long term opportunity cost of not investing and supporting open source software. Imagine the more and better Blenders, GIMPs, Firefoxs, InkScapes, QGISs etc we would of had (+ could have) if open source was taken more seriously by government and businesses
February 23, 2025 at 8:19 PM
Reposted by Phili
Je ne ferai pas de starter pack.

Ni de dessins copiant Ghibli sans l'autorisation de Miyazaki.

Ces images générées par IA sont irrespectueuses pour des artistes déjà précaires.

Et c'est un gouffre énergétique insensé.

Je préfère qu'il reste de l'eau et de l'art à nos enfants.
April 11, 2025 at 6:25 AM
Combine R + Python seamlessly for LC-MS/MS annotation using #SpectriPy 🧬
Fully reproducible with public #MetaboLights data
🔗 rformassspectrometry.github.io/Metabonaut/a...
#RStats #MassSpec
LC-MS/MS Data Annotation using R and Python
rformassspectrometry.github.io
April 11, 2025 at 10:13 AM
🚀 Starting the week by sharing Metabonaut:

rformassspectrometry.github.io/Metabonaut/

A collection of comprehensive tutorials for LC-MS/MS data analysis in R! Learn raw data processing, annotation & stats with xcms, RforMassSpectrometry & Bioconductor—all reproducible & community-driven! #rstats
Exploring and Analyzing LC-MS Data
This resource hosts tutorials and end-to-end workflows describing how to analyze LC-MS/MS data, from raw files to annotation, using Bioconductor packages.
rformassspectrometry.github.io
March 31, 2025 at 6:51 AM