• Publications
  • Influence
Identifying small molecules via high resolution mass spectrometry: communicating confidence.
T increased availability of high resolution mass spectrometry (HR-MS) in chemical analysis has dramatically improved the detection and identification of compounds in environmental (and other)Expand
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MetFrag relaunched: incorporating strategies beyond in silico fragmentation
BackgroundThe in silico fragmenter MetFrag, launched in 2010, was one of the first approaches combining compound database searching and fragmentation prediction for small molecule identification fromExpand
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Strategies to characterize polar organic contamination in wastewater: exploring the capability of high resolution mass spectrometry.
Wastewater effluents contain a multitude of organic contaminants and transformation products, which cannot be captured by target analysis alone. High accuracy, high resolution mass spectrometric dataExpand
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Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
The vast, diverse universe of organic pollutants is a formidable challenge for environmental sciences, engineering, and regulation. Nontarget screening (NTS) based on high resolution massExpand
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Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis.
Benzotriazoles are widely used domestic and industrial corrosion inhibitors and have become omnipresent organic micropollutants in the aquatic environment. Here, the range of aerobic biologicalExpand
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Metabolite identification: are you sure? And how do your peers gauge your confidence?
Metabolomics is still faced with several significant challenges which currently limit its full scientific potential. Expand
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Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
We review the state-of-the-art and discuss future perspectives of non-target screening using high-resolution mass spectrometry in water analysis. Expand
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The exposome and health: Where chemistry meets biology
Despite extensive evidence showing that exposure to specific chemicals can lead to disease, current research approaches and regulatory policies fail to address the chemical complexity of our world.Expand
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Automatic recalibration and processing of tandem mass spectra using formula annotation.
High accuracy, high resolution tandem mass spectrometry (MS/MS) is becoming more common in analytical applications, yet databases of these spectra remain limited. Databases require good qualityExpand
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Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects
Abstract At present, mass spectrometry (MS)-based metabolomics has been widely used to obtain new insights into human, plant, and microbial biochemistry; drug and biomarker discovery; nutritionExpand
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