From 6e75fb523f2feb193ae948265279e7ff99bfcd4e Mon Sep 17 00:00:00 2001 From: kilian Date: Tue, 18 Aug 2026 12:25:45 +0200 Subject: [PATCH] Dateien nach "ILP/Kaffee" hochladen --- ILP/Kaffee/caffeinesynthesis.py | 14 +++++++------- ILP/Kaffee/nmrSimilarityCaffeine.py | 6 +++--- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/ILP/Kaffee/caffeinesynthesis.py b/ILP/Kaffee/caffeinesynthesis.py index 58e4354..40831bb 100644 --- a/ILP/Kaffee/caffeinesynthesis.py +++ b/ILP/Kaffee/caffeinesynthesis.py @@ -21,13 +21,13 @@ HYPEREDGES = { VERTICES = ['Xanthine', '1-Methylxanthine', '3-Methylxanthine', '7-Methylxanthine', 'Theophylline', 'Paraxanthine', 'Theobromine', 'Caffeine'] #Change to only have one likelihood, where with manual order association -NMRLIKELYHOODS = [0.0, 0.52, 0.43, 0.62, 0.53, 0.56, 0.68, 0.0] -#Results for comparison with 7-Methylxanthine -NMRLIKELYHOODS1 = [0.54, 0.52, 0.43, 0.62, 0.52, 0.56, 0.48, 0.5] -#Results for comparison with 3,7-Methylxanthine -NMRLIKELYHOODS2 = [0.52, 0.52, 0.52, 0.61, 0.52, 0.56, 0.61, 0.59] -#Results for comparison with 3,7-Methylxanthine with Methyl C of spectrum 2 bei -NMRLIKELYHOODS3 = [0.5, 0.53, 0.59, 0.59, 0.53, 0.56, 0.68, 0.62] +NMRLIKELYHOODS = [0.0, 0.49, 0.43, 0.6, 0.5, 0.51, 0.67, 0.0] +#Results for comparison with 7-Methylxanthine bei shift von 2.5 +NMRLIKELYHOODS1 = [0.46, 0.49, 0.43, 0.6, 0.49, 0.6, 0.45, 0.51] +#Results for comparison with 3,7-Methylxanthine bei shift von 2.5 +NMRLIKELYHOODS2 = [0.45, 0.52, 0.52, 0.63, 0.52, 0.57, 0.59, 0.59] +#Results for comparison with 3,7-Methylxanthine with Methyl C of spectrum 2 bei shift von 2.5 +NMRLIKELYHOODS3 = [0.48, 0.5, 0.51, 0.59, 0.5, 0.51, 0.67, 0.61] FIXED_FLOWS = { 1: 1, diff --git a/ILP/Kaffee/nmrSimilarityCaffeine.py b/ILP/Kaffee/nmrSimilarityCaffeine.py index fdff018..fff5a46 100644 --- a/ILP/Kaffee/nmrSimilarityCaffeine.py +++ b/ILP/Kaffee/nmrSimilarityCaffeine.py @@ -97,7 +97,7 @@ C17XANTHINE = { 1: ([153.04], [1]), 2: ([158.80], [1]), 3: ([113.44], [1]), - 4: ([1651.81], [1]), + 4: ([151.81], [1]), 5: ([142.72], [1]), 6: ([36.80], [1]), 7: ([28.59], [1]), @@ -284,7 +284,7 @@ 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 = [HXANTHINE, H1XANTHINE, H3XANTHINE, H7XANTHINE, H1XANTHINE, H17XANTHINE, H37XANTHINE, H137XANTHINE] spectra = [CXANTHINE, C1XANTHINE, C3XANTHINE, C7XANTHINE, C1XANTHINE, C17XANTHINE, C37XANTHINE, C137XANTHINE] @@ -293,7 +293,7 @@ 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 = []