| "Molecular formulas of precursor ions are determined from accurate mass, isotope ratio, and product ion information. All isomer structures of the predicted formula are retrieved from metabolome databases and MS/MS fragmentations are predicted in silico. The structures are ranked by a combined weighting score considering bond dissociation energies, mass accuracies, fragment linkages and, most importantly, nine HR rules."" |
hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/recetox_msfinder
| Name | Description | Version | Minimum Galaxy Version |
|---|---|---|---|
| Annotation of fragment peaks in mass spectral libraries. | 3.5.2+galaxy0 | 16.01 | |