ZODIAC evaluation data

ZODIAC is a method for molecular formula annotation of small molecules in LC-MS/MS data. We use five datasets to evaluate ZODIAC performance. The input mzML/mzXML files for the five datasets are available at MassIVE (https://massive.ucsd.edu/), with the following accession numbers: dendroides (MSV000080502), NIST1950 (MSV000081364), tomato (MSV000081463), diatoms (MSV000081731) and mice stool dataset (MSV000079949). Here, we provide the processed spectrum files, SIRIUS and ZODIAC results (ZODIAC-evaluation-data.zip).The virtual machine containing input mzML files, OpenMS (https://www.openms.de/), SIRIUS and ZODIAC binaries and processing scripts, can be used to reconstruct (interim) results. To run the virtual machine use VirtualBox or VMware. The virtual Debian system credentials are: user ‘zodiac’ with password ‘zodiac’. For more details see the ‘README.txt’.