Software and Databases

Software projects (LC-MS and siderophore analysis)

ChelomEx
 / Isotope assisted discovery of siderophores and other metal chelating agents from high-resolution LC-MS data

MS2Browser / LC-MS/MS data pre-processing, visualization, and analysis. Particularly designed for siderophore analysis

Siderophore database for ChemBioFinderTM


Other LC-MS software

www.ms-utils.org / A compilation of LC-MS software for a wide variety of applications

MAVEN / Metabolomics data analysis and visualization 

MZmine 2 / An open-source project for LC-MS data processing

XCMS / Open source R package for metabolomics data processing


Databases (LC-MS based metabolomics and analysis of iron complexes)

Metlin / Scipps compound database. MS/MS spectra are available for a number of compounds 

Massbank / Japanese compound database for mass spectrometry

Siderophore Base / Free siderophore database by S. Bertrand

Metal chelate stability constants / a selection from the CRC Handbook of Food Additives

Norine / Database of Nonribosomal peptides and their monomers

ChEBI / 'Chemical Entities of Biological Interest' - small molecules, including metal chelates

Lipid Maps / Database with lipid structures 

PubChem / Small molecule structures and biological activity

ChemSpider / Large database of chemical structures