ArticleAnalytical chemistry2024
Detection and Exclusion of False-Positive Molecular Formula Assignments via Mass Error Distributions in UHR Mass Spectra of Natural Organic Matter.
Article in Analytical chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Functional Group Distribution Shapes Chemical Properties of Degraded Terrestrial and Marine Dissolved Organic Matter.Environmental science & technology · 2025Article
- Effect of Pressing Process on Metabolomics Profiling and Sensory Properties: A Comparative Study of Fu Brick Tea Versus Fu Loose Tea from Identical Raw Dark Tea.Foods (Basel, Switzerland) · 2025Article
- Evaluation of the current methods for assigning molecular formulas to dissolved organic matter using high resolution mass spectrometry.Scientific reports · 2025Article
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Authors and funding
6 authors.
Funding
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Abstract
Ultrahigh resolution mass spectrometry (UHRMS) routinely detects and identifies thousands of mass peaks in complex mixtures, such as natural organic matter (NOM) and petroleum. The assignment of several chemically plausible molecular formulas (MFs) for a single accurate mass still poses a major problem for the reliable interpretation of NOM composition in a biogeochemical context. Applying sensible chemical rules for MF validation is often insufficient to eliminate multiple assignments (MultiAs)─especially for mass peaks with low abundance or if ample heteroatoms or isotopes are included - and requires manual inspection or expert judgment. Here, we present a new approach based on mass error distributions for the identification of true and false assignments among MultiAs. To this end, we used the mass error in millidalton (mDa), which was superior to the commonly used relative mass error in ppm. We developed an automatic workflow to group MultiAs based on their shared formula units and Kendrick mass defect values and to evaluate the mass error distribution. In this way, the number of valid assignments of chlorinated disinfection byproducts was increased by 8-fold as compared to only applying
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Registered trials
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