The Isaacman-VanWertz group makes publicly available a range of software packages and code developed for data analysis. Links to data repositories and in some cases executables are provided here. Please contact Dr. Isaacman-VanWertz with any questions
TERN (TAG ExploreR and iNtegration)
Contributors: Isaacman-VanWertz, Gabriel; Lerner, Brian; Sueper, Donna
Description: TERN is a complete software package for the analysis of chromatographic data. TERN is free to download, modify, and use, though it is built within WaveMetrics Igor Pro (compatible with version 6 through 9), which requires a separate license. Functionality of TERN includes qualitatively exploring chromatograms, defining lists of target peaks, and quantifying and displaying these data. Currently compatible data formats include NetCDF (produced by Agilent and Thermo instruments), delimited text, and Agilent MS files. As of version 3.0 (not released as of 7/1/2022), functionality will include automated data ingest, retention time correction, and data processing to produce real-time quantitative data.
Available at: https://sites.google.com/site/terninigor/ (note: user guide is for 2.2.9, most functionality is unchanged)
Related papers:
Isaacman-VanWertz, G., D.T. Sueper, K.C. Aikin, B.M. Lerner, J.B. Gilman, J.A. de Gouw, D.R. Worsnop, and A.H. Goldstein. Automated single-ion peak fitting as an efficient approach for analyzing complex chromatographic data, J. Chrom. A, 1529, 81-92, https://www.doi.org/10.1016/j.chroma.2017.11.005, 2017.
PEACh (Parameter Estimation for Atmospheric Chemistry)
Contributors: Isaacman-VanWertz, Gabriel; Aumont, Bernard
Description: This package written for Igor Pro 8.0 estimates the physicochemical properties of molecular formulas. Output of PEACh is formula-based estimations of vapor pressure, Henry’s Law Constants, and gas-phase OH rate constants.
Available at: https://github.com/gabrielivw/PEACh
Related papers:
Isaacman-VanWertz, G. and B. Aumont: The impact of structure on the estimation of atmospherically relevant physicochemical parameters. Atmospheric Chemistry and Physics, 21, 6541-6563, doi: 10.5194/acp-21-6541-2021, 2021.
DOSync (DigitalOcean Sync)
Contributors: Isaacman-VanWertz, Gabriel
Description: Syncs a local folder with a DigitalOcean online Spaces repository.
Executable and source code available at: https://github.com/gabrielivw/DOsync