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kilian
2026-09-16 10:36:40 +02:00
parent 8b99e5d56e
commit 62ffba3c05
1 changed files with 37 additions and 21 deletions
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ILP/Vanilla/nmrSimilarityVanillien.py
+22 -6
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@@ -49,7 +49,7 @@ CMCOUMARICACID = {
4: ([141.29], [1]), 4: ([141.29], [1]),
5: ([121.09], [1]), 5: ([121.09], [1]),
6: ([134.46], [1]), 6: ([134.46], [1]),
7: ([121.09], [1]), 7: ([121.69], [1]),
8: ([164.15], [1]), 8: ([164.15], [1]),
9: ([122.36], [1]), 9: ([122.36], [1]),
} }
@@ -255,13 +255,24 @@ def correction(spectra, corretionppm):
newspectra[id] = ([adjustedshift], height) newspectra[id] = ([adjustedshift], height)
return newspectra return newspectra
def addspectra(spectrum1, spectrum2):
spectrum = spectrum1.copy()
for _, ([ppm2], [height2]) in spectrum2.items():
for peak, ([ppm1], [height1]) in spectrum1.items():
if ppm1 == ppm2:
spectrum[peak] == ([ppm1], [height1 + height2])
continue
spectrum[len(spectrum) + 1] = ([ppm2], [height2])
return(spectrum)
def main(): def main():
spectrumref = CNMR2 normalize = False
#1H-NMR Spectra ignoriert, da meiste H sauer, da an N gebunden spectrumrefs = [CNMR1, CNMR2]
for spectrumref in spectrumrefs:
#spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD] #spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD]
spectra = [CCINNAMICACID, CPCOUMARICACID, CMCOUMARICACID, CBENZALDEHYD, CCAFFEICACID, C3HYDROXYBENZALDEHYD, C4HYDROXYBENZALDEHYD, C34DIHYDROXYBENZALDEHYD] spectra = [CCINNAMICACID, CPCOUMARICACID, CMCOUMARICACID, CBENZALDEHYD, CCAFFEICACID, C3HYDROXYBENZALDEHYD, C4HYDROXYBENZALDEHYD, C34DIHYDROXYBENZALDEHYD]
spectranames = ["CINNAMICACID", "PCOUMARICACID", "MCOUMARICACID", "BENZALDEHYD", "CAFFEICACID", "3HYDROXYBENZALDEHYD", "4HYDROXYBENZALDEHYD", "34DIHYDROXYBENZALDEHYD"] spectranames = ["CINNAMICACID", "PCOUMARICACID", "MCOUMARICACID", "BENZALDEHYD", "CAFFEICACID", "3HYDROXYBENZALDEHYD", "4HYDROXYBENZALDEHYD", "34DIHYDROXYBENZALDEHYD"]
likelihood = [] likelihoods = []
for spectrumtrue in spectra: for spectrumtrue in spectra:
similaritybycorrection = [] similaritybycorrection = []
#Paper Chemical reviews Carbons bound to Heavy atoms (TMS) to high -> this could be reason for too high values. #Paper Chemical reviews Carbons bound to Heavy atoms (TMS) to high -> this could be reason for too high values.
@@ -274,7 +285,12 @@ def main():
similaritylist.append(similarity_nmr(spectrumtrue, spectrumrefcorrected, i)) similaritylist.append(similarity_nmr(spectrumtrue, spectrumrefcorrected, i))
similaritymean = sum(similaritylist) / len(similaritylist) similaritymean = sum(similaritylist) / len(similaritylist)
similaritybycorrection.append(similaritymean) similaritybycorrection.append(similaritymean)
likelihood.append(round(sum(similaritybycorrection)/len(similaritybycorrection), 2)) likelihoods.append(sum(similaritybycorrection)/len(similaritybycorrection))
print(likelihood) if normalize:
normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
print(normalizedlikelihood)
if not normalize:
notnormalizedlikelihood = [round(likelihood, 2) for likelihood in likelihoods]
print(notnormalizedlikelihood)
if __name__ == "__main__": if __name__ == "__main__":
main() main()