Write an arbitrary name in the Name field (i.e. "Compound 42")
Write the m/z of the molecular peak from MS spectrum in the Mass field with a decimal dot (i.e. 157.11)
With the "ADD IR PEAK" button add as many IR peaks as you need. For each peak enter the signal’s position in cm-1 (i.e. 2973) and if the signal is broad check the broad checkbox
With the "ADD 1H NMR PEAK" button add 1H NMR peaks. For each 1H NMR peak define the signal’s chemical shift in ppm (i.e. 0.96) with a decimal dot, select the splitting pattern of the signal (i.e. singlet, doublet, …), and an integral of this peak (i.e. 1, 2, 3, …).
After inserting all the data press the "ELUCIDATE" button
EXAMPLES
PREVIOUS COMPOUNDS
University of Ljubljana, Faculty of Computer and Information Science1 & Faculty of Chemistry and Chemical Technology2
Asst. prof. dr. Matevž Pesek1
Asst. prof. dr. Martin Gazvoda2
Andraž Juvan1
Jure Jakoš2