Related Experiment Video
Updated: Mar 13, 2026

Protease- and Acid-catalyzed Labeling Workflows Employing 18O-enriched Water
Published on: February 20, 2013
Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry Data
Hendrik Treutler1,2, Steffen Neumann3
1Department of Stress and Developmental Biology, Leibniz Institute for Plant Biochemistry, Weinberg 3, Halle 06120, Germany. hendrik.treutler@ipb-halle.de.
Abstract:
Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we present an approach for the improved detection of isotope clusters using chemical prior knowledge and the validation of detected isotope clusters depending on the substance mass using database statistics. We find remarkable improvements regarding the number of detected isotope clusters and are able to predict the correct molecular formula in the top three ranks in 92 % of the cases. We make our methodology freely available as part of the Bioconductor packages xcms version 1.50.0 and CAMERA version 1.30.0.
More Related Videos
Related Concept Videos
Mass Spectrometry: Isotope Effect
MALDI-TOF Mass Spectrometry
Tandem Mass Spectrometry
Mass Spectrometers
Mass Spectrum: Interpretation
Mass Spectrometry: Overview

