MS/MS data analysis R code

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 jenna.ditto@gmail.com 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)

SIRIUSImport code (R0: 09/12/2019)

  • To import results from SIRIUS and prepare them for functional group searching

PythonImport code (R1: 11/20/2019)

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