Workshop : Untargeted Exposomics
Workshop : Untargeted Exposomics
June 17th 2026, Bordeaux, France
June 17th 2026, Bordeaux, France
Objective : To inspect a single HRMS data file and its spectra
Instructions:
1) Download the test mzML files from this Zenodo Link https://zenodo.org/records/20703625/files/workshop_mzfiles.zip?download=1 . If internet is slow, download individual mzML files from this Zenodo accession https://zenodo.org/records/20703625
Unzip the file to location where you can easily find the files.
2) Open the IDSL mzML Studio App https://bloodexposome.org/mzml/ in three separate tabs
3) Import a single mzML file 1950_A_2_NEG_C18.mzML (NIST SRM 1950 Samples are from MSV000087018 . Locate the PFOS peak and check the MS/MS spectra and search against the IDSL Spectral Database
4) Repeat the same for Plasma_Suite_1_A_2_NEG_C18.mzML
5) Import the file Method3_Set134369_17_UPIT-03990.mzML (RP Negative mode from Metabolon HD4 platform)
6) Import the file Method4_Set134365_17_UPIT-03990.mzML (HILIC Negative mode from Metabolon HD4 platform)
Instructions:
1) Get the InchiKey for a compound
2) Go to https://bloodexposome.org/spectra_prediction/ and use inchikey as input
3) Get the SMILES code for a compound
4) Go to https://bloodexposome.org/spectra_prediction/ and use SMILES as input
Download the spectra txt file and see if you can spot the spectra in one of the example mzML files
Dataset is from this paper
Hamsanathan, S., Anthonymuthu, T., Prosser, D., Lokshin, A., Greenspan, S. L., Resnick, N. M., ... & Gurkar, A. U. (2024). A molecular index for biological age identified from the metabolome and senescence‐associated secretome in humans. Aging Cell, 23(4), e14104.
https://onlinelibrary.wiley.com/doi/10.1111/acel.14104
Instructions:
1) Download the example dataset from here - https://zenodo.org/records/20703625/files/MTBLS1991_input.xlsx?download=1
2) Open the downloaded MTBSL1991_input.xlsx file
3) Go to the Google Colab Notebook at here - https://colab.research.google.com/drive/15n-jlSp0_7pBXDTNJAcNfvVQTGonieON?usp=sharing
4) Explore the correlation between exposure compounds (Xenobiotics) and Age and other variables