• 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



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