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Soil Organic Matter (SOM): Mass Spectrometry Data Analysis

Book ·
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Considered a general purpose tool for characterization of samples at the molecular level in environmental and life sciences, mass spectrometry (MS) is commonly used for measuring organic matter in air, water and soil. Broad base of commercially available instrumentation and data analysis tools provide functional analytical platforms for molecular characterization for a variety of applications and samples. MS instrumentation with ultrahigh resolving power (m/ΔmFWHM > 200 000) is necessary for broad identification of thousands of molecular components present in organic matter samples. This article discusses basic principles of data analysis for ultrahigh resolution MS measurements of small molecules of organic matter.
Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1440697
Report Number(s):
PNNL-SA-117244; 48698; KP1704020
Country of Publication:
United States
Language:
English

References (10)

Higher-Order Mass Defect Analysis for Mass Spectra of Complex Organic Mixtures journal June 2011
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry journal March 2007
Two- and Three-Dimensional van Krevelen Diagrams:  A Graphical Analysis Complementary to the Kendrick Mass Plot for Sorting Elemental Compositions of Complex Organic Mixtures Based on Ultrahigh-Resolution Broadband Fourier Transform Ion Cyclotron Resonance Mass Measurements journal May 2004
Truly “exact” mass: Elemental composition can be determined uniquely from molecular mass measurement at ∼0.1mDa accuracy for molecules up to ∼500Da journal April 2006
Kendrick Mass Defect Spectrum:  A Compact Visual Analysis for Ultrahigh-Resolution Broadband Mass Spectra journal October 2001
Bibliometric Mapping: Eight Decades of Analytical Chemistry, With Special Focus on the Use of Mass Spectrometry journal March 2015
A Mass Scale Based on CH 2 = 14.0000 for High Resolution Mass Spectrometry of Organic Compounds. journal December 1963
From mass to structure: an aromaticity index for high-resolution mass data of natural organic matter journal February 2006
Graphical Method for Analysis of Ultrahigh-Resolution Broadband Mass Spectra of Natural Organic Matter, the Van Krevelen Diagram journal October 2003
Indexing Permafrost Soil Organic Matter Degradation Using High-Resolution Mass Spectrometry journal June 2015

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Related Subjects

Environmental Molecular Sciences Laboratory
Fourier transform ion cyclotron resonance
formula assignment
high resolution mass spectrometry
mass defect
small molecules
visualization