The structure and function of major plant metabolite modifications
Plants produce a myriad of structurally and functionally diverse metabolites that play many
different roles in plant growth and development and in plant response to continually …
different roles in plant growth and development and in plant response to continually …
Effect-directed analysis supporting monitoring of aquatic environments—an in-depth overview
Aquatic environments are often contaminated with complex mixtures of chemicals that may
pose a risk to ecosystems and human health. This contamination cannot be addressed with …
pose a risk to ecosystems and human health. This contamination cannot be addressed with …
MolNetEnhancer: enhanced molecular networks by integrating metabolome mining and annotation tools
Metabolomics has started to embrace computational approaches for chemical interpretation
of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular …
of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular …
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Background The in silico fragmenter MetFrag, launched in 2010, was one of the first
approaches combining compound database searching and fragmentation prediction for …
approaches combining compound database searching and fragmentation prediction for …
Metabolomics by gas chromatography–mass spectrometry: Combined targeted and untargeted profiling
O Fiehn - Current protocols in molecular biology, 2016 - Wiley Online Library
Gas chromatography–mass spectrometry (GC‐MS)–based metabolomics is ideal for
identifying and quantitating small‐molecule metabolites (< 650 Da), including small acids …
identifying and quantitating small‐molecule metabolites (< 650 Da), including small acids …
Hydrogen rearrangement rules: computational MS/MS fragmentation and structure elucidation using MS-FINDER software
Compound identification from accurate mass MS/MS spectra is a bottleneck for untargeted
metabolomics. In this study, we propose nine rules of hydrogen rearrangement (HR) during …
metabolomics. In this study, we propose nine rules of hydrogen rearrangement (HR) during …
Topic modeling for untargeted substructure exploration in metabolomics
The potential of untargeted metabolomics to answer important questions across the life
sciences is hindered because of a paucity of computational tools that enable extraction of …
sciences is hindered because of a paucity of computational tools that enable extraction of …
Accelerating metabolite identification in natural product research: toward an ideal combination of liquid chromatography–high-resolution tandem mass spectrometry …
Natural product research aims to characterize specialized metabolites from various living
organisms and assess their biological properties from either a chemical ecology or drug …
organisms and assess their biological properties from either a chemical ecology or drug …
Computational metabolomics: a framework for the million metabolome
“Sola dosis facit venenum.” These words of Paracelsus,“the dose makes the poison”, can
lead to a cavalier attitude concerning potential toxicities of the vast array of low abundance …
lead to a cavalier attitude concerning potential toxicities of the vast array of low abundance …
Ozonation of lake water and wastewater: Identification of carbonous and nitrogenous carbonyl-containing oxidation byproducts by non-target screening
J Houska, T Manasfi, I Gebhardt… - Water …, 2023 - research-collection.ethz.ch
Ozonation of drinking water and wastewater is accompanied by the formation of disinfection
byproducts (DBPs) such as low molecular weight aldehydes and ketones from the reactions …
byproducts (DBPs) such as low molecular weight aldehydes and ketones from the reactions …