From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter

B. P. Koch; T. Dittmar

doi:10.1002/rcm.2386

journal article Feb 08, 2006

From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter

B. P. Koch T. Dittmar

Rapid Communications in Mass Spectrometry Vol. 20 No. 5 pp. 926-932 · Wiley

View at Publisher Save 10.1002/rcm.2386

Abstract

Abstract
Recent progress in Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) has provided extensive molecular mass data for complex natural organic matter (NOM). Structural information can be deduced solely from the molecular masses for ions with extreme molecular element ratios, in particular low H/C ratios, which are abundant in thermally altered NOM (e.g. black carbon). In this communication we propose a general aromaticity index (AI) and two threshold values as unequivocal criteria for the existence of either aromatic (AI > 0.5) or condensed aromatic structures (AI ≥ 0.67) in NOM. AI can be calculated from molecular formulae which are derived from exact molecular masses of naturally occurring compounds containing C, H, O, N, S and P, and is especially useful for substances with aromatic cores and few alkylations. In order to test the validity of our model index, AI is applied to FTICRMS data of a NOM deep‐water sample from the Weddell Sea (Antarctica), a fulvic acid standard, and an artificial dataset of all theoretically possible molecular formulae. For graphical evaluation a ternary plot is suggested for four‐dimensional data representation. The proposed aromaticity index is a step towards structural identification of NOM and the molecular identification of polyaromatic hydrocarbons in the environment. Copyright © 2006 John Wiley & Sons, Ltd.

Topics

No keywords indexed for this article. Browse by subject →

References

18

[1]

Hertkorn N (2005)

[2]

10.1038/330246a0

[3]

Benner R (2002)

[4]

10.1021/ac020019f

[5]

10.1021/ac0108313

[6]

10.1016/s0146-6380(01)00149-8

[7]

10.1021/ac026106p

[8]

10.1016/j.gca.2005.02.027

[9]

10.1021/ci960048p

[10]

10.1016/0040-4020(76)80049-x

[11]

10.1016/0003-2670(95)00291-7

[12]

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

Sunghwan Kim, Robert W. Kramer, Patrick G. Hatcher

Analytical Chemistry 10.1021/ac034415p

[13]

10.1016/j.marchem.2004.06.042

[14]

10.1021/es030124m

[15]

Dittmar T Mar. Chem. (2006)

[16]

10.1016/j.orggeochem.2004.04.004

[17]

10.1007/s00114-004-0550-8

[18]

HatcherPG HockadayWC GrannasAM KimS.American Chemical Society Abstracts of the 230th National Meeting 2005.

Cited By

1,406

Transformation mechanisms of dissolved organic matter in a full-scale initial rainwater treatment plant: An empirical study based on ultra-high-resolution mass spectrometry and microbial community analysis

Xiaowen Chen, Qiankun Liu · 2026

Journal of Environmental Chemical E...

Multi-omics reveals nitrogen dynamics associated with soil microbial blooms during snowmelt

Patrick O. Sorensen, Ulas Karaoz · 2026

Nature Microbiology

Chemodiversity of Dissolved Organic Matter in Groundwater Elucidated by the Ultrahigh-Resolution Mass Spectrometry: A Case Study of the Jianghan Plain, China

Jingjing Sun, Ying Liang · 2026

Journal of Earth Science

Constraints on vertical variability of geogenic ammonium in multi-layered aquifer systems

Wenhui Liu, Wenkai Qiu · 2025

Water Research

Optical signatures as a diagnostic tool for tracking dynamics of sedimentary dissolved organic nitrogen, phosphorus, and sulfur in an anthropogenic bay

Zhe-Xuan Zhang, Chen Zhao · 2025

Chemical Geology

Molecular Signatures of Dissolved Organic Matter Across the Glacial, Proglacial, and Fjord Continuum in NE Greenland

Alina Mostovaya, Lotte Dyrholm Thomsen · 2025

Journal of Geophysical Research: Bi...

Depth weakens effects of long-term fertilization on dissolved organic matter chemodiversity in paddy soils

Xueying Feng, Xiaomin Wang · 2025

Science of The Total Environment

Characteristics of dissolved organic matter contribute to Geogenic ammonium enrichment in coastal versus alluvial-lacustrine aquifers

Yaojin Xiong, Zhaohui Liu · 2024

Water Research

Revealing degradation pathways of soluble and dissolved organic matter in alluvial-lacustrine aquifer systems impacted by high levels of geogenic ammonium

Yaojin Xiong, Meihui Liu · 2024

Water Research

Environmental Fingerprints of Nonoxygen Heteroatomic Molecules in Aquatic Dissolved Organic Matter Elucidated by Ultra-High-Resolution Mass Spectrometry

Jingjing Sun, Qing-Long Fu · 2024

ACS ES&T Water

S-containing molecular markers of dissolved organic carbon attributing to riverine dissolved methane production across different land uses

Peipei Zhang, Lu Zhang · 2024

Water Research

Organic fertilizers incorporation increased microbial necromass accumulation more than mineral fertilization in paddy soil via altering microbial traits

Zhe Li, Xiaomeng Wei · 2024

Applied Soil Ecology

Cycling of dissolved organic nutrients and indications for nutrient limitations in contrasting Amazon rainforest ecosystems

D. Frederik Lange, Simon A. Schröter · 2024

Biogeochemistry

Paleo-Geomorphology Determines Spatial Variability of Geogenic Ammonium Concentration in Quaternary Aquifers

Yamin Deng, Yueping Li · 2023

Environmental Science & Technol...

Mixing behavior of dissolved organic matter at the Yukon and Kolyma land ocean interface

Anne M. Kellerman, Peter J. Hernes · 2023

Marine Chemistry

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Christian Ayala-Ortiz, Nathalia Graf-Grachet · 2023

Microbiome

Comparison of Sample Preparation Techniques for the (−)ESI-FT-ICR-MS Analysis of Humic and Fulvic Acids

Aleksandar I. Goranov, Amanda M. Tadini · 2022

Environmental Science & Technol...

Molecular Linkage of Dissolved Organic Matter in Groundwater with Prevalence of Chronic Kidney Disease with Unknown Etiology

Xianjiang Zeng, Wei He · 2022

Exposure and Health

Novel Insights into Dissolved Organic Matter Processing Pathways in a Coastal Confined Aquifer System with the Highest Known Concentration of Geogenic Ammonium

Yamin Deng, Zhaohui Liu · 2021

Environmental Science & Technol...

Zooplankton release complex dissolved organic matter to aquatic environments

Sarah Ellen Johnston, Kerri Finlay · 2021

Biogeochemistry

Metrics

1,406

Citations

18

References

Details

Published: Feb 08, 2006
Vol/Issue: 20(5)
Pages: 926-932
License: View

Authors

Cite This Article

B. P. Koch, T. Dittmar (2006). From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter. Rapid Communications in Mass Spectrometry, 20(5), 926-932. https://doi.org/10.1002/rcm.2386

From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter

You May Also Like