diff --git a/ILP/Vanilla/nmrSimilarityVanillien.py b/ILP/Vanilla/nmrSimilarityVanillien.py index da998eb..54a759c 100644 --- a/ILP/Vanilla/nmrSimilarityVanillien.py +++ b/ILP/Vanilla/nmrSimilarityVanillien.py @@ -157,14 +157,35 @@ CNMR2 = { 5: ([191.0], [1]), } -#Experimental 3,4-Dihydroxybenzaldehyd +#Experimental Caffeicacid HNMR3 = { + 1: ([6.99], [1]), #d + 2: ([6.84], [1]), #dd + 3: ([6.73], [1]), #d + 4: ([7.27], [1]), #d + 5: ([6.28], [1]), #d +} + +CNMR3 = { + 1: ([147.9], [1]), + 2: ([146.5], [1]), + 3: ([129.3], [1]), + 4: ([123.1], [1]), + 5: ([121.7], [1]), + 6: ([116.4], [1]), + 7: ([141.5], [1]), + 8: ([114.6], [1]), + 9: ([176.2], [1]), +} + +#Experimental 3,4-Dihydroxybenzaldehyd +HNMR4 = { 1: ([7.44], [1]), 2: ([7.42], [1]), 3: ([7.00], [1]), } -CNMR3 = { +CNMR4 = { 1: ([124.59], [1]), 2: ([115.21], [1]), 3: ([145.44], [1]), @@ -236,7 +257,7 @@ def main(): for spectrumtrue in spectra: similaritybycorrection = [] #Paper Chemical reviews Carbons bound to Heavy atoms (TMS) to high -> this could be reason for too high values. - correctionvalues = [2.63] #np.arange(0, 1.51, 0.01) #for C tested np.arange(-0.37, 7.64, 0.1) 0, 2.63, 1 (for CNMR3), 1.5 (true for all ref, 8.37 + 1.5 for the precision), 1 (good for first, ok for second, third because only 7 better/equal but for first much higher) np.arange(-1.5, 1.49, 0.01) (only for first), for H 0 (not good), np.arange(-0.26, 0.34, 0.01), -0.06 for first, second never first either 17 or caf higher np.arange(-0.15, 0.16, 0.01) good measure + correctionvalues = [2.5] #np.arange(0, 1.51, 0.01) #for C tested np.arange(-0.37, 7.64, 0.1) 0, 2.63, 1 (for CNMR3), 1.5 (true for all ref, 8.37 + 1.5 for the precision), 1 (good for first, ok for second, third because only 7 better/equal but for first much higher) np.arange(-1.5, 1.49, 0.01) (only for first), for H 0 (not good), np.arange(-0.26, 0.34, 0.01), -0.06 for first, second never first either 17 or caf higher np.arange(-0.15, 0.16, 0.01) good measure for correctionvalue in correctionvalues: spectrumrefcorrected = correction(spectrumref, correctionvalue) #CCAFFEINE 11 (klappt hier sehr gut) CCAFFEINE2 12 CPARAXANTHINE 10 CNMR1 9, 10 o 11 (sehr gut) CNMR2 10 o 11 similaritylist = []