Establishing a Measure of Reproducibility of Ultrahigh-Resolution Mass Spectra for Complex Mixtures of Natural Organic Matter

2012 ◽  
Vol 84 (21) ◽  
pp. 9184-9191 ◽  
Author(s):  
Rachel L. Sleighter ◽  
Hongmei Chen ◽  
Andrew S. Wozniak ◽  
Amanda S. Willoughby ◽  
Paolo Caricasole ◽  
...  
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Complex Mixtures ◽  
Ultrahigh Resolution ◽  
Resolution Mass

Development and Comparison of Formula Assignment Algorithms for Ultrahigh-Resolution Mass Spectra of Natural Organic MatterDevelopment and Comparison of Formula Assignment Algorithms for Ultrahigh-resolution Mass Spectra of Natural Organic Matter

2020 ◽  
Author(s):  
Qing-Long Fu ◽  
Manabu Fujii ◽  
Thomas Riedel
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Mass Range ◽  
Ultrahigh Resolution ◽  
Assignment Accuracy ◽  
Soil Sediment ◽  
Target Screening ◽  
Formula Assignment ◽  
Resolution Mass

Increasing number of application of ultrahigh-resolution mass spectrometry (UHR-MS) to natural organic matter (NOM) characterization requires an efficient and accurate formula assignment from a number of mass data. Herein, we newly developed two automated batch codes (namely TRFu and FuJHA) and assessed their formula assignment accuracy together with frequently used open access algorithms (i.e., Formularity and WHOI). Overall assignment accuracy for 8,719 NOM-like emerging chemicals with known molecular formulae (mass range from 68 Da to 1,000 Da) was highest (94%) for TRFu. TRFu also showed the highest formula assignment rate (98.6%) for totally 76,880 UHR-MS peaks from 35 types of NOM (e.g., aquatic, soil/sediment, biochar). Therefore, as a reliable and practically feasible tool, the automated batch TRFu (freely available at ChemRxiv, DOI:10.26434/chemrxiv.9917399) can precisely characterize UHR-MS spectra of various NOM and could be extended to non-target screening of NOM-like emerging chemicals in natural and engineered environments including drinking water sources and wastewater effluents.<br>

scholarly journals Development and Comparison of Formula Assignment Algorithms for Ultrahigh-Resolution Mass Spectra of Natural Organic MatterDevelopment and Comparison of Formula Assignment Algorithms for Ultrahigh-resolution Mass Spectra of Natural Organic Matter

2020 ◽  
Author(s):  
Qing-Long Fu ◽  
Manabu Fujii ◽  
Thomas Riedel
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Mass Range ◽  
Ultrahigh Resolution ◽  
Assignment Accuracy ◽  
Soil Sediment ◽  
Target Screening ◽  
Formula Assignment ◽  
Resolution Mass

Increasing number of application of ultrahigh-resolution mass spectrometry (UHR-MS) to natural organic matter (NOM) characterization requires an efficient and accurate formula assignment from a number of mass data. Herein, we newly developed two automated batch codes (namely TRFu and FuJHA) and assessed their formula assignment accuracy together with frequently used open access algorithms (i.e., Formularity and WHOI). Overall assignment accuracy for 8,719 NOM-like emerging chemicals with known molecular formulae (mass range from 68 Da to 1,000 Da) was highest (94%) for TRFu. TRFu also showed the highest formula assignment rate (98.6%) for totally 76,880 UHR-MS peaks from 35 types of NOM (e.g., aquatic, soil/sediment, biochar). Therefore, as a reliable and practically feasible tool, the automated batch TRFu (freely available at ChemRxiv, DOI:10.26434/chemrxiv.9917399) can precisely characterize UHR-MS spectra of various NOM and could be extended to non-target screening of NOM-like emerging chemicals in natural and engineered environments including drinking water sources and wastewater effluents.<br>

scholarly journals Impact of instrument and experiment parameters on reproducibility of ultrahigh resolution ESI FT-ICR mass spectra of natural organic matter

2010 ◽  
Vol 41 (8) ◽  
pp. 725-733 ◽  
Author(s):  
Melissa C. Kido Soule ◽  
Krista Longnecker ◽  
Stephen J. Giovannoni ◽  
Elizabeth B. Kujawinski
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Mass Spectra ◽  
Ultrahigh Resolution ◽  
Ft Icr

Fundamentals of Molecular Formula Assignment to Ultrahigh Resolution Mass Data of Natural Organic Matter

2007 ◽  
Vol 79 (4) ◽  
pp. 1758-1763 ◽  
Author(s):  
Boris P. Koch ◽  
Thorsten Dittmar ◽  
Matthias Witt ◽  
Gerhard Kattner
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Molecular Formula ◽  
Ultrahigh Resolution ◽  
Mass Data ◽  
Formula Assignment ◽  
Resolution Mass

Selectivity of solid phase extraction of freshwater dissolved organic matter and its effect on ultrahigh resolution mass spectra

2016 ◽  
Vol 18 (7) ◽  
pp. 918-927 ◽  
Author(s):  
Julia Raeke ◽  
Oliver J. Lechtenfeld ◽  
Martin Wagner ◽  
Peter Herzsprung ◽  
Thorsten Reemtsma
Keyword(s):  
Organic Matter ◽  
Dissolved Organic Matter ◽  
Solid Phase Extraction ◽  
Mass Spectra ◽  
Solid Phase ◽  
Phase Extraction ◽  
Original Sample ◽  
Ultrahigh Resolution ◽  
Complementary Techniques ◽  
Resolution Mass

Solid phase extracts of freshwater dissolved organic matter are compared to the original sample with use of complementary techniques.

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