Interactive exploration of high resolution mass spectrometric data
- is an open access browser-based tool providing a complete high resolution mass spectrometric data pipeline
- 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
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.
Click here to access UltraMassExplorer (version 1.1.0; Aug 2019):
News and Updates
- Performance improved (factor 2 faster compared to version 1.0.0)
- UME now automatically considers any element/isotope contained in the formula library
- Tab layout reorganized and extended
- New data plots added
- 34S and 15N isotope validation added
For all details see here.
UME Wiki pages with helpful infos are now available: https://gitlab.com/BorisKoch/ultramassexplorer/wikis
The UME code is available at:
The first version of UME is online and up to five ports can be used freely!
Data will not be saved and automatically deleted after the session has ended.
Please keep in mind when using UME: the goal of UME computing is not to create a dataset with unambiguous formula assignments, but to support data exploration through interactivity. Any selection of formula library and filter settings must be justified.
UltraMassExplorer is a free software that may be distributed and / or modified under the terms of the general public GNU Affero License, Version 3, as published by the Free Software Foundation.
UltraMassExplorer is offered in the hope of improving the efficiency and transparency of data analysis in the field of high-resolution mass spectrometry on complex samples. Any warranty is excluded. For more information, see the GNU Affero General Public License.
UltraMassExplorer does not store data. This applies to uploaded peak lists and any results of the evaluation. After each evaluation all data of the session will be deleted.
To improve the transparency and reproducibility of the evaluation, we recommend UltraMassExplorer users to include the peak list and the UME report file in publications. Both can be exported in UME after the final data evaluation.
Support & Download
- available at: https://gitlab.com/BorisKoch/ultramassexplorer/wikis
Example peak list
- Peak list (csv-file) with 13 FT-ICR-MS analyses (4 areas; 3 samples each; 1 blank): download
- Build molecular formula library (zip-file)
- UME R code: https://gitlab.com/BorisKoch/ultramassexplorer/tree/1.0.0