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- Publications
- Influence
Identifying small molecules via high resolution mass spectrometry: communicating confidence.
- E. Schymanski, Junho Jeon, +4 authors J. Hollender
- Chemistry, Medicine
- Environmental science & technology
- 29 January 2014
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
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
- Christoph Ruttkies, E. Schymanski, S. Wolf, J. Hollender, S. Neumann
- Computer Science, Medicine
- Journal of Cheminformatics
- 29 January 2016
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 from… Expand
Strategies to characterize polar organic contamination in wastewater: exploring the capability of high resolution mass spectrometry.
- E. Schymanski, H. Singer, +5 authors J. Hollender
- Chemistry, Medicine
- Environmental science & technology
- 14 January 2014
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 data… Expand
Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
- J. Hollender, E. Schymanski, H. Singer, P. Ferguson
- Engineering, Medicine
- Environmental science & technology
- 26 September 2017
The vast, diverse universe of organic pollutants is a formidable challenge for environmental sciences, engineering, and regulation. Nontarget screening (NTS) based on high resolution mass… Expand
Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis.
- Sebastian Huntscha, T. Hofstetter, E. Schymanski, Stéphanie Spahr, J. Hollender
- Chemistry, Medicine
- Environmental science & technology
- 31 March 2014
Benzotriazoles are widely used domestic and industrial corrosion inhibitors and have become omnipresent organic micropollutants in the aquatic environment. Here, the range of aerobic biological… Expand
Metabolite identification: are you sure? And how do your peers gauge your confidence?
- D. Creek, W. Dunn, +9 authors J. Wolfender
- Computer Science
- Metabolomics
- 8 April 2014
TLDR
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
- E. Schymanski, H. Singer, +25 authors J. Hollender
- Computer Science, Medicine
- Analytical and Bioanalytical Chemistry
- 15 May 2015
TLDR
The exposome and health: Where chemistry meets biology
- R. Vermeulen, E. Schymanski, Albert-László Barabási, G. W. Miller
- Biology, Chemistry
- Science
- 24 January 2020
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
Automatic recalibration and processing of tandem mass spectra using formula annotation.
- Michael A Stravs, E. Schymanski, H. Singer, J. Hollender
- Chemistry, Medicine
- Journal of mass spectrometry : JMS
- 2013
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 quality… Expand
Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects
- M. Vinaixa, E. Schymanski, S. Neumann, M. Navarro, R. Salek, O. Yanes
- Chemistry
- 1 April 2016
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; nutrition… Expand