Molecular Environmental Science

Molecule Hunters

Software Tools

Compound Identification Algorithm

The formula assignment algorithm will calculate elemental formulas from mass-to-charge data generated by an ultrahigh resolution mass spectrometer. The program, Compound Identification Algorithm (CIA), is described in Kujawinski and Behn (http://dx.doi.org/10.1021/ac0600306). This code is implemented in MATLAB and is freely-available at GitHub. The README file describes how to use the program.

domdb

We have recently developed a boutique database for metabolomics data. This code is freely-available at GitHub and is described in this manuscript. The database organizes LC-MS data and metadata to allow efficient querying of data from our metabolomics experiments. The wiki at GitHub describes how to use the software.

Last updated: March 21, 2017