Software and Tools

The software tools and codes developed by our team are available on Github.



PeakBot is a python package for peak-picking in LC-HRMS profile mode data. It uses local-maxima in the LC-HRMS dataset each of which is then exported as a standarized two-dimensional area (rt x mz), which is used as the input for a machine-learning CNN model that reports whether the local-maxima is a chromatographic peak with left/right isomeric compounds or a signal of the background. Moreover, for chromatographic peaks it suggests a bounding-box and a peak-center.



With this tool you can calculate Elementary Conversion Modes (ECMs) from metabolic networks. Combinations of ECMs form all metabolic influence an organism can exert on its environment.

ecmtool can be used in two different modes: either as a standalone command line tool, or as a Python library for your own scripts. We will describe how to install and use both modes.


Finger Sweat Analysis

This is code discussed in "Finger Sweat Analysis Enables Short Interval Metabolic Biomonitoring in Humans".


Finger Sweat Normalization

Creation and comparison of PQN, PKM, and MIX models for size effect normalization.


Team Githubs