Software, tools and data

The following research tools and software packages are used for general data analysis, proteomics and clinical trial statistics. DSI also curates in-house datasets that are linked with those available internationally.


General data analysis

Sustainable materials form the backbone for a transition towards a sustainable and healthy society. The research topics include, but are not limited to, organic optoelectronics, wide bandgap semiconductors, printing & coating technology, polymer upcycling technology, innovative & smart packaging, valorization schemes for biomass, and advanced material characterization. On this page you can find out more about the aforementioned topics.


Simplified Topological Approximation of Data - STAD

This tool aids in the identification of global and local structures in complex datasets.

Keywords: topological data analysis, visual analytics

Type: R package, python library

More information at


Installation: pip install stad


Contact: Jan Aerts


Pr 2019 00072E 0007 (2)


QCQuan analyzes your labeled LC-MS/MS proteomics differential expression experiment and provides you with (normalized) output files on both the non-redundant-peptide level as well as protein level, including a quality control and differential expression report in PDF format.

Keywords: proteomics workflow; mass spectrometry; differential expression; quality control; normalization

More information at

Reference: J. Proteome Res. 2019, 18, 5, 2221-2227

Contact: Joris Van Houtven

Mind (1)


Methods that predict the monoisotopic mass based on the average mass are potentially affected by imprecisions associated with the average mass. To address this issue, we have developed a framework based on simple, linear models that allows prediction of the monoisotopic mass based on the exact mass of the most-abundant (aggregated) isotope peak, which is a robust measure of mass, insensitive to the aforementioned natural and technical causes

Type: R shiny app

More information at


Contact: Dirk Valkenborg

Ac 2012 03439M 0003 (1)


BRAIN = Baffling Recursive Algorithm for Isotope distributioN calculations. This package calculates aggregated isotopic distribution and exact center-masses for chemical substances (in this version composed of C, H, N, O and S). This is an implementation of the BRAIN algorithm described in the paper by J. Claesen, P. Dittwald, T. Burzykowski and D. Valkenborg.

Type: R Bioconductor

More information at:

Reference: Anal. Chem. 2013, 85, 4, 1991-1994

Contact: Dirk Valkenborg

Clinical trial statistics



The R package 'Surrogate' allows for an evaluation of the appropriateness of a candidate surrogate endpoint based on the meta-analytic, information-theoretic, and causal-inference frameworks.

Keywords: clinical trials; endpoints

More information at

Reference: Alonso, A., Bigirumurame, T., Burzykowski, T., et al. (2017). Applied Surrogate Endpoint Evaluation with SAS and R. Boca Raton: Chapman&Hall/CRC

Contact: Geert Molenberghs