LC-MS untargeted metabolomics dataset annotated with MS1-Tools (PROTECT pediatric IBD cohort)

Untargeted metabolomics dataset from the stool samples of the peadiatric ulceratie colitis cohort (Schirmer et. al (2024), PMID: 38215740) annotated by MS1-Tools. To see the data, unzip the file in an arbitray location. Inside the working directory, run: docker run -it -v `pwd`:/data/ -w /data/ -p 8888:8888 ms1tools jupyter notebook In a browser access the Jupyter Notebook server and run one of the URLs as instructed. Or copy and paste one of these URLs: http://451eec4d9c90:8888/tree?token=349280a42a584a3794d6628f09ee6a02d43f0b55f9d41eac http://127.0.0.1:8888/tree?token=349280a42a584a3794d6628f09ee6a02d43f0b55f9d41eac and replace the IP address accordingly if running on a remote server. Once in Jupyter notebook, the metabolomics data can be accessed and searched with `search_notebook.ipynb`. For further instructions, see Supplementary Note or the notebook itself.