All NMR vs Stoichiometry

App to predict ¹³C and ¹H NMR spectra: draw a structure to see its spectra. The accuracy (Mean Average Error) of the algorithm is about 1.5 ppm for ¹³C and 0.21 ppm for ¹H (RMSE = 2.8 and 0.31 ppm correspondingly). - Instantly re-calculate spectra while changing structure; - Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version; - Email PDF report; - Zoom in spectrum; - Zoom in structure (important for iPhone users); - Option to display chemical shift values on structure; - Simple clean interface. The prediction algorithm is a combination of neural network and spheric codes based algorithms.

Stoichiometry is an ultimate tool for balancing chemical reactions, finding molar masses, moles and actual masses of reactants and products based on their chemical formulas, stoichiometric coefficients and any quantitative data provided, that available on Apple Store for iOS and Mac . It is enough to provide initial or final (after reaction accomplishment) mass or moles of one of the reaction component, to calculate all required and obtained masses and moles of all components. If data is available for several components, then limiting reagent will be found based on reaction stoichiometry. Molecular formula format: charge or unpaired electrons (in free radicals), if exist, must be provided as well, separated by coma: Na,+ ; R,: ; SO4,2- . Application supports state indexes: (g), (s), (l), (aq) – all are lowercase only, placed at the end of compound formula. App can send the data to  Gas Phase Stoichiometry app to further calculate pressures and volumes of gaseous compounds. Either moles or masses can be filled in, but if by mistake both are provided and they don’t match, then the moles value will have a preference. Component will be taken into consideration once the stoichiometric coefficient is provided for it. For balancing redox reactions please refer to Electrochemistry application. Further information and examples are provided at http://www.volard.wordpress.com.