Graphical Method for Analysis of Ultrahigh-Resolution Broadband Mass Spectra of Natural Organic Matter, the Van Krevelen Diagram

Electrospray ionization mass spectrometry (ESI-MS) is becoming an important tool in the study of natural organic matter (NOM) at the molecular level. Ultrahigh-resolution ESI-MS analyses of NOM often produce very complicated spectra; therefore, visual presentation and structural interpretations of the spectra are difficult. To meet this analytical challenge, we herein propose and demonstrate an approach using the van Krevelen diagram. With this approach, complicated mass spectra can be visualized in a way that allows for (1) possible reaction pathways to be identified and presented, and (2) qualitative analyses on major classes of compounds that comprise ultrahigh-resolution spectra. The qualitative analyses…

• NS
  National Science Foundation
• OS
  Ohio State University
• NH
  National High Magnetic Field Laboratory
• DO
  Division of Chemistry