Familiarising a new software can be tedious sometimes. Amongst other things we have worked on this and we have added Docs section in our wep pages. Later the help will be included also into ChemAdder as well.
The topic of our presentation was New Dimensions of Quantum Mechanical Spectral Analysis QMSA.
The simplest way to analyze an sample is regressions analysis.
The new ChemAdder has possibility to run multiple SpinAdders simultaneously for analysis of multiple spectra. This makes huge impact for the analysis times of multiple spectra.
The 1000+1 model system simulates the typical human urine metabolome added by some sugars and testosterone (= the largest spin-system, with 23 particles).