Liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FT-ICR MS) data from soil extracts and necromass samples

Processed and quality checked FT-ICR MS data for soil and necromass samples measured by LC-FT-ICR MS in ESI negative and positive mode. Sampling and measurement conditions are described in the companion paper (Stumpf, K.; Simon, C.; Miltner, A.; Maskow, T.; Lechtenfeld, O. J., Deciphering the energy use channels in soil organic Matter: Impacts of long-term manure addition and necromass revealed by LC-FT-ICR-MS. Soil Biology and Biochemistry 2025, 208. https://doi.org/10.1016/j.soilbio.2025.109857).

The sample name, LC-segment number as well as the retention time (in min) of the respective spectrum are indicated in the evaluation summary table.
Note that unlike the data displayed in the paper, negative and positive mode data are kept separate in this archive. The data treatment for teh paper etc is equivalent to averaging the neg and pos data while keeping individual occurrences.
The archive contains four csv files:
1) Stumpf_et_al_2025_formulas_2025-04-28.csv (complete molecular formulas table for all samples and segments after blank substraction)
2) Stumpf_et_al_2025_eval.summary_2025-04-28.csv (aggreagted data for all samples and segments)
3) Necromass_markers_publish.xlsx (final list of necromass markers for BNM, FNM and PNM, cf. section 4.3 and Figure 6 in the accompanying paper)
4) Repository_file_definition_2022_03_20.csv (description of all columns in the formulas and eval.summary files)

Sampling and measurement conditions are described in the respective paper (Stumpf, K.; Simon, C.; Miltner, A.; Maskow, T.; Lechtenfeld, O. J., Deciphering the energy use channels in soil organic Matter: Impacts of long-term manure addition and necromass revealed by LC-FT-ICR-MS. Soil Biology and Biochemistry 2025, 208. https://doi.org/10.1016/j.soilbio.2025.109857).

More information on the used soil samples and their microbiological and chemical properties can be found here: https://zenodo.org/records/11207502