Dateien nach "ILP/Vanilla" hochladen

ILP/Vanilla/nmrSimilarityVanillien.py

@@ -2,12 +2,17 @@ import math
 import numpy as np
 
 ["CINNAMICACID", "PCOUMARICACID", "MCOUMARICACID", "BENZALDEHYD", "CAFFEICACID", "3HYDROXYBENZALDEHYD", "4HYDROXYBENZALDEHYD", "34DIHYDROXYBENZALDEHYD"]
-#H noch machen
+#H noch machen: Problem, Multiplett. Cinnamic acid voll Katastrophe, kombiniertmit einem Mangel an Informationen zu peak ppm in der Literatur
 
 likelihood = []
 #Cinnamicacid
 HCINNAMICACID = {
-
+    1: ([5.78], [1]), #s
+    2: ([6.55, 6.34], [1]), #d
+    3: ([7.79, 7.57], [1]), #d
+    4: ([7.63, 7.55], [2]), #d
+    5: ([7.50, 7.47, 7.38, 7.21], [2]), #dd
+    6: ([7.32 , 7.32 ], [1]), #t
 }
 CCINNAMICACID = {
     1: ([171.56], [1]),
@@ -93,7 +98,10 @@ C3HYDROXYBENZALDEHYD = {
 
 #4-Hydroxybenzaldehyd
 H4HYDROXYBENZALDEHYD = {
-
+    1: ([9.96], [1]), #s
+    2: ([7.85, 7.77], [2]), #d
+    3: ([6.72, 6.66], [2]), #d
+    4: ([4.75], [1]), #s
 }
 C4HYDROXYBENZALDEHYD = {
     1: ([191.53], [1]),
@@ -248,7 +256,7 @@ def correction(spectra, corretionppm):
     return newspectra
 
 def main():
-    spectrumref = CNMR3
+    spectrumref = CNMR2
     #1H-NMR Spectra ignoriert, da meiste H sauer, da an N gebunden
     #spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD]
     spectra = [CCINNAMICACID, CPCOUMARICACID, CMCOUMARICACID, CBENZALDEHYD, CCAFFEICACID, C3HYDROXYBENZALDEHYD, C4HYDROXYBENZALDEHYD, C34DIHYDROXYBENZALDEHYD]

ILP/Vanilla/vanillasynthesis.py

@@ -7,9 +7,9 @@ HYPEREDGES = {
     3: (['Cinnamicacid'], ['m-Coumaricacid']),
     4: (['Cinnamicacid'], ['Benzaldehyd']),
     5: (['p-Coumaricacid'], ['Caffeicacid']),
-    6: (['p-Coumaricacid'], ['3-Hydroxybenzaldehyd']),
+    6: (['p-Coumaricacid'], ['4-Hydroxybenzaldehyd']),
     7: (['m-Coumaricacid'], ['Caffeicacid']),
-    8: (['m-Coumaricacid'], ['4-Hydroxybenzaldehyd']),
+    8: (['m-Coumaricacid'], ['3-Hydroxybenzaldehyd']),
     9: (['Benzaldehyd'], ['3-Hydroxybenzaldehyd']),
     10: (['Benzaldehyd'], ['4-Hydroxybenzaldehyd']),
     11: (['Caffeicacid'], ['34Dihydroxybenzaldehyd']),
@@ -27,7 +27,11 @@ HYPEREDGES = {
 VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd',  '34Dihydroxybenzaldehyd']
 
 #Change to only have one likelihood, where with manual order association
-NMRLIKELYHOODS = [0.0, 0.2, 0.7, 0.1, 0.1, 0.2, 0.7, 0.0]
+NMRLIKELYHOODS = [0.0, 0.65, 0.38, 0.25, 0.37, 0.24, 0.62, 0.0]
+#Results for comparison with p-Coumaricacid bei shift von 2.5
+NMRLIKELYHOODS1 = [0.37, 0.65, 0.38, 0.25, 0.55, 0.2, 0.47, 0.44]
+#Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5
+NMRLIKELYHOODS2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51]
 
 FIXED_FLOWS = {
     1: 1,