Data processing code for the manuscript "Multi-Isotope Characterization of DDT Isolated from Sediment Samples via Orbitrap-IRMS". Authors Tim Csernica, John M. Eiler, & Alex L. Sessions.
The repository contains (1) Sample data files; (2) "Process" .iypnb files; (3) a Generate_Figures .ipynb file.
The data files are .txt documents created by running FTStatistic on .RAW files generated by the instrument. Sample files are included here; the entire dataset is uploaded to a separate repository. Check the publication for details.
Note: in the code, the label "17" refers to "SPB" from the manuscript (the San Pedro Basin sample). The label "40" refers to "WP" from the manuscript (the White's Point sample). The "17" and "40" labels were numbers assigned to different sections of sediment when the samples were taken.
The Process files read in data from the .txt files and compute isotope ratios. The processed data are stored as .json and .csv. All measurements of a specific fragment can be read simultaneously in the same .ipynb. However, the '17' sample for the 235 fragment was given a separate notebook for clarity (fewer cases in the code).
The Generate Figures file takes the data in from the .json files and generates the plots for Figures 2, 3, and 4 in the text. In some cases, multiple figures were combined and/or annotated using Affinity Designer.