Published October 3, 2024 | Version 1.0
Dataset Open

FTICR MS data for standards and mixtures for quantitative peak intensity investigation

Authors/Creators

  • 1. ROR icon Pacific Northwest National Laboratory
  • 2. ROR icon Environmental Molecular Sciences Laboratory
  • 3. ROR icon University of Arizona
  • 4. ROR icon Uppsala University

Description

This upload contains raw (Bruker .d format) FTICR mass spectrometry data (direct infusion, negative mode ESI) for standards in different mixtures and matrices for the purposes of investigating the (non)quantitative nature of the data. 
Processed data (Excel format), and Python scripts used for data processing are also included. 

Note - the Python scripts used CoreMS version prior to V2.0 for analysis - to re-run these scripts with a more recent release likely requires syntax updates. 

Files

ChlorogenicAcids.zip

Files (19.4 GB)

Name Size
md5:12e8bd02f50ee992ed1de1b6f0471c28
299.9 MB Preview Download
md5:999dcdc352a0f1aa5c942e48c7706a8c
14.0 kB Preview Download
md5:ee8d0607f4876302582faad8e660cca4
10.9 GB Preview Download
md5:4cb16f5d80c87c6605509ac78c16f531
1.3 MB Preview Download
md5:b0ac1513d9d4cb2e2d79868b955d94a3
8.1 GB Preview Download

Additional details

Related works

Is supplement to
Preprint: 10.5194/egusphere-2022-1105 (DOI)

Funding

United States Department of Energy
Understanding Biases in Natural Organic Matter FTICR Mass Spectrometry to More Accurately Model Complex Environmental Systems 51667
United States Department of Energy
Multi-Watershed Perturbation-Response Traits Derived Through Ecological Theory 74193