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UltraMassExplorer (UME)

Natural organic matter is the most complex chemical mixture on our planet. UME is an open access, browser-based tool that allows efficient, interactive, transparent, and reproducible exploration and evaluation of ultrahigh resolution mass spectra of complex organic matter.

32
mentions
3
contributors

What UltraMassExplorer (UME) can do for you

UltraMassExplorer (UME)

Interactive evaluation of ultrahigh‐resolution mass spectrometric data

UME

  • is an open access browser-based tool providing a complete high resolution mass spectrometric data pipeline (access UME here: https://ume.awi.de/)
  • provides a molecular formula algorithm, allows interactive exploration of data, provides many state-of-the-art evaluation parameters and the export of resulting data and figures.
  • comprises an online interface to the chemical database PubChem to facilitate exploration of potential molecular structures
  • simply requires a calibrated mass list and referring mass peak intensities that can be derived from Fourier Transform Ion Cyclotron, Obitrap and Time-of-Flight mass spectrometers
  • version 1.1.0 can be used open access at https://ume.awi.de/ (R shiny application) or from a local install.

Please cite UME as:
Leefmann T., Frickenhaus S., Koch B.P (2019). UltraMassExplorer - a browser-based application for the evaluation of high-resolution mass spectrometric data. Rapid Communications in Mass Spectrometry, 33, 193–202. https://doi.org/10.1002/rcm.8315

Ressources

Logo of UltraMassExplorer (UME)
Keywords
analytical chemistry
Carbon cycle
Data analysis
Data Visualization
Earth & Environment
FAIR Data
Natural organic matter
R
Shiny
Ultrahigh resolution mass spectrometry
Programming language
  • R 100%
License
  • GPL-3.0-or-later
</>Source code

Participating organisations

Alfred Wegener Institute for Polar and Marine Research (AWI)

Mentions

Testimonials

[...] Leefmann et al. (2019) developed a new browser-based software tool for processing high resolution mass spectrometry data with the option to export the final data report and to compare with previous datasets. These kinds of databases, similarly to libraries used in chromatography and mass spectra analyses, would help a faster interpretation of the results, if previously reported, and increase the coherence between different studies with similar results.
– Derrien et al. (2019) Water Research 2019, 163. DOI: 10.1016/j.watres.2019.114908.
UltraMassExplorer, offering a complete data evaluation process, from assignment of elemental compositions to data visualization. UME was written in the R language and utilizes the Shiny package to generate the Web application.Compositional assignments are performed using a library-based approach built upon the rules suggested by Kind & Fiehn (98). The interactive visualizations include 2D and 3D van Krevelen plots, with the 3D plot allowing free rotation and enlargement of data set regions.
– Lozano et al. (2020). Petroleomics: Tools, Challenges, and Developments. Annu Rev Anal Chem 2020, 13, 405-430. DOI: 10.1146/annurev-anchem-091619-091824.

Contributors

Stephan Frickenhaus
Stephan Frickenhaus
Developer
Alfred-Wegener-Institut Helmholtzzentrum für Polar und Meeresforschung
Boris Koch
Boris Koch
Developer
Alfred Wegener Institute Helmholtz Centre for Polar and Marine Research
Tim Leefmann
Tim Leefmann
Developer
Alfred Wegener Institute Helmholtz Centre for Polar and Marine Research