MS/MS data processing code accompanying “Non-targeted tandem mass spectrometry analysis reveals diversity and variability in aerosol functional groups across multiple sites, seasons, and times of day”.
Jenna C. Ditto et al., https://doi.org/10.1021/acs.estlett.9b00702
Please reach out to firstname.lastname@example.org if you have questions about how to use this code. These files were uploaded at the time of publication and code may have evolved over subsequent months. Please reach out for the latest updates.
Instructions for MS/MS data processing (R0: 09/12/2019)
- For use with Targeted MS/MS data acquisition in Agilent Mass Hunter
CEF file conversion code (R1: 11/20/2019)
- To convert Agilent Mass Hunter output to a format useable in SIRIUS with CSI:FingerID: https://bio.informatik.uni-jena.de/software/sirius/
SIRIUSImport code (R0: 09/12/2019)
- To import results from SIRIUS and prepare them for functional group searching
PythonImport code (R1: 11/20/2019)
- To import results from Python APRL-SSP by Ruggeri and Takahama (https://www.atmos-chem-phys.net/16/4401/2016/acp-16-4401-2016.pdf), and combine them with other useful information for data analysis, like volatility, compound class, neutral mass, etc.