Recent developments of ChemCalc (www.chemcalc. org): an online tool for mass spectrometrists

摘要

Real life research problems are often not easy to solve using commercial softwares. We will show innovative applications of the ChemCalc tools to help the mass spectrometrist to analyze data directly from a web browser. Based on a simple scripting language it is possible to automatically match predicted spectra with experimental data and generate interactive reports that can be shared between colleagues. Real case examples involving peptide complexes, isotopic enrichment and GC/MS will be shown as example.