In this paper, we describe data processing and metabolite identification approaches which
lead to a rapid and semi-automated interpretation of metabolomics experiments. Data from …

Poor chemical annotation of high-resolution mass spectrometry data limits applications of
untargeted metabolomics datasets. Our new software, the Integrated Data Science …

The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …

High-resolution mass spectrometry (MS) has advanced the study of metabolism in living
systems by allowing many metabolites to be measured in a single experiment. Although …

Sample preparation remains a challenge in untargeted metabolomics studies and no
method currently results in complete extraction of all metabolite classes in human plasma …

We have come a long way in the last years of developing analytical strategies in
metabolomics. We have seen huge progress in tackling multiplatform measurement, data …

Rationale The metabolite profiling of a NIST plasma Standard Reference Material (SRM
1950) on different liquid chromatography/mass spectrometry (LC/MS) platforms showed …

The number of metabolomics studies have increased dramatically in recent years, spanning
from basic/mechanistic research to the identification and validation of clinical biomarkers …

In an effort to simplify and streamline compound identification from metabolomics data
generated by liquid chromatography time-of-flight mass spectrometry, we have created …

The aim of metabolite profiling is to monitor all metabolites within a biological sample for
applications in basic biochemical research as well as pharmacokinetic studies and …