Code to Generate Proton and Carbon NMR Spectrum

String formula = MolecularFormulaManipulator.getString(moleculeFormula) DecimalFormat df = new DecimalFormat( . 00 )  

7 Predictive Methods for Organic Spectral Data Simulation 

CH NAME Buspirone CH COMPOUND CLASS N/A CH FORMULA C21H31N502 CH EXACT MASS 385.24778 

AC CHROMATOGRAPHY RETENTION TIME 12.830 min AC MASS SPECTROMETRY MS TYPE MS AC MASS SPECTROMETRY ION MODE POSITIVE 

AC CHROMATOGRAPHY COLUMN NAME 2.1 rrm id - 3. 5 mu m XTerra C18MS AC CHROMATOGRAPHY COLUMN TEMPERATURE 35 C AC MASS SPECTROMETRY IONIZATION ESI AC CHROMATOGRAPHY SAMPLING CONE 15 V, 30 V 

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