Matlab code package for automated peak identification in complex mass spectra. Latest testing in Matlab2023b.
Please refer to Mickwitz et al. (2025) for further details about the algorithm processes. If you do use the algorithm for analysis of data, please cite the afore mentioned paper.
To run the algorithm open the script "runAlgorithm.m", it contains instructions for editing parameters, importing and exporting data. Before running the algorithm, make sure your files contain peak shape and mass calibration data.
The code and methods were developed and written by Valter Mickwitz based on an idea by Mikael Ehn. The code is copyright to Valter Mickwitz. All contributions are welcome. Due to limited testing and userbase, bugs and crashes are likely, if you do not have time to update the code accordingly please do not hesitate to contact valter.mickwitz@helsinki.fi. With more users and reports the code can be improved over time.
I thank Heikki Junninen and the tofWare team for inspiring this project.
Disclaimer: No responsibility is taken for loss of data or damage to software or hardware when using this code.