From 3b7d785b241902457c27dd352729cc693d643c48 Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 10 Jun 2026 12:48:12 +0200 Subject: [PATCH] Dateien nach "ILP" hochladen --- ILP/nmrSimilarity.py | 112 +++++++++++++++++++++++++++++++++++-------- 1 file changed, 92 insertions(+), 20 deletions(-) diff --git a/ILP/nmrSimilarity.py b/ILP/nmrSimilarity.py index 239680d..5d23bf7 100644 --- a/ILP/nmrSimilarity.py +++ b/ILP/nmrSimilarity.py @@ -1,14 +1,17 @@ +#Binning mostly for broader peaks? +# + import math import numpy as np #Xanthine -HXANTHINE= { +HXANTHINE = { 1: ([7.96], [1]), 2: ([9.45], [1]), 3: ([7.725], [1]), 4: ([7.625], [1]), } -CXANTHINE= { +CXANTHINE = { 1: ([159.40], [1]), 2: ([164.01], [1]), 3: ([120.94], [1]), @@ -17,13 +20,13 @@ CXANTHINE= { } #1-Methylxanthine -H1XANTHINE= { +H1XANTHINE = { 1: ([7.93], [1]), 2: ([9.45], [1]), 3: ([4.05], [3]), 4: ([7.91], [1]), } -C1XANTHINE= { +C1XANTHINE = { 1: ([161.50], [1]), 2: ([166.28], [1]), 3: ([120.65], [1]), @@ -33,13 +36,13 @@ C1XANTHINE= { } #3-Methylxanthine -H3XANTHINE= { +H3XANTHINE = { 1: ([4.15], [3]), 2: ([7.73], [1]), 3: ([7.99], [1]), 4: ([9.49], [1]), } -C3XANTHINE= { +C3XANTHINE = { 1: ([161.83], [1]), 2: ([163.37], [1]), 3: ([121.24], [1]), @@ -49,7 +52,7 @@ C3XANTHINE= { } #7-Methylxanthine -H7XANTHINE= { +H7XANTHINE = { 1: ([7.55], [1]), 2: ([4.47], [3]), 3: ([7.72], [1]), @@ -65,13 +68,13 @@ C7XANTHINE= { } #Theophylline -H13XANTHINE= { +H13XANTHINE = { 1: ([4.03], [3]), 2: ([7.98], [1]), 3: ([4.19], [3]), 4: ([9.49], [1]), } -C13XANTHINE= { +C13XANTHINE = { 1: ([163.77], [1]), 2: ([165.26], [1]), 3: ([120.73], [1]), @@ -82,13 +85,13 @@ C13XANTHINE= { } #Paraxanthine -H17XANTHINE= { +H17XANTHINE = { 1: ([4.50], [3]), 2: ([7.70], [1]), 3: ([3.98], [3]), 4: ([7.82], [1]), } -C17XANTHINE= { +C17XANTHINE = { 1: ([161.41], [1]), 2: ([167.17], [1]), 3: ([121.81], [1]), @@ -98,14 +101,25 @@ C17XANTHINE= { 7: ([36.96], [1]), } +CPARAXANTHINE = { +1: ([26.7], [1]), +2: ([32.9], [1]), +3: ([151.1], [1]), +4: ([106.5], [1]), +5: ([147.4], [1]), +6: ([155.3], [1]), +7: ([143.0], [1]), +} + + #Theobromine -H37XANTHINE= { +H37XANTHINE = { 1: ([4.49], [3]), 2: ([7.75], [1]), 3: ([4.11], [3]), 4: ([7.65], [1]), } -C37XANTHINE= { +C37XANTHINE = { 1: ([161.76], [1]), 2: ([164.86], [1]), 3: ([122.51], [1]), @@ -116,13 +130,13 @@ C37XANTHINE= { } #Caffeine -H37XANTHINE= { +H137XANTHINE = { 1: ([7.73], [1]), 2: ([4.15], [3]), 3: ([4.52], [3]), 4: ([4.01], [3]), } -C37XANTHINE= { +C137XANTHINE = { 1: ([163.66], [1]), 2: ([166.66], [1]), 3: ([122.03], [1]), @@ -133,7 +147,29 @@ C37XANTHINE= { 8: ([37.17], [1]), } -#Neue Quelle für 13CNMR für beide +CCAFFEINE = { + 1: ([155.7], [1]), + 2: ([148.8], [1]), + 3: ([107.7], [1]), + 4: ([152.2], [1]), + 5: ([143.0], [1]), + 6: ([27.2], [1]), + 7: ([29.1], [1]), + 8: ([32.9], [1]), +} + +CCAFFEINE2 = { +1: ([27.7], [1]), +2: ([29.3], [1]), +3: ([33.1], [1]), +4: ([151.0], [1]), +5: ([148.1], [1]), +6: ([106.6], [1]), +7: ([154.5], [1]), +8: ([142.8], [1]), +} + + #Experimental 7-Methylxanthine nmr HNMR1= { 1: ([10.85], [1]), @@ -142,6 +178,15 @@ HNMR1= { 4: ([7.88], [1]), } +CNMR1= { + 1: ([155.85], [1]), + 2: ([151.35], [1]), + 3: ([149.30], [1]), + 4: ([143.01], [1]), + 5: ([106.90], [1]), + 6: ([33.03], [1]), +} + #Experimental Theobromine nmr @@ -181,12 +226,23 @@ def bin_array(spectra, highest_ppm, lowest_ppm, bin_width): normalizedbin = np.divide(bin, np.sum(bin)) return normalizedbin -def similarity_nmr(spectraref, spectranew, bin_width, highest_ppm, lowest_ppm): +def define_border_values(spectraref, spectranew): + shifts = [] + for _,(shift,_) in spectraref.items(): + shifts.append(shift[0]) + for _,(shift,_) in spectranew.items(): + shifts.append(shift[0]) + highest_ppm = math.ceil(max(shifts)) + lowest_ppm = math.floor(min(shifts)) + return (lowest_ppm, highest_ppm) + +def similarity_nmr(spectraref, spectranew, bin_width): #Maximize likelihood or minimize Deviation #Values for two spectra and optimize largest for both different? #Spectra in Nodes to allow maximize overlapp with both spectra or one spectra. #5.4.2 Eliminating X–H signals from 1H NMR spectra + lowest_ppm, highest_ppm = define_border_values(spectraref, spectranew) binref = bin_array(spectraref, highest_ppm, lowest_ppm, bin_width) binnew = bin_array(spectranew, highest_ppm, lowest_ppm, bin_width) crosscorr = overlap(binref, binnew) @@ -196,9 +252,25 @@ def similarity_nmr(spectraref, spectranew, bin_width, highest_ppm, lowest_ppm): return(simidx) def main(): - print(similarity_nmr(H1XANTHINE, HNMR1, 0.4, 13, 3)) - print(similarity_nmr(H3XANTHINE, HNMR1, 0.4, 13, 3)) - print(similarity_nmr(H7XANTHINE, HNMR1, 0.4, 13, 3)) + positive = 0 + negative = 0 + bad_binwidth = [] + + '''for i in [0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.5, 3.0, 3.5, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0, 10.0, 12.0, 14.0, 16.0, 18.0, 20.0, 25.0, 30.0, 35.0]: + print(similarity_nmr(CNMR1, CNMR2, i), i) + if(similarity_nmr(CCAFFEINE2, CCAFFEINE, i) - similarity_nmr(CPARAXANTHINE, CCAFFEINE, i) < 0): + negative += 1 + bad_binwidth.append(i) + else: + positive += 1 + print(f'Wrong similarity result: {negative} and Right similarity result: {positive}') + print(bad_binwidth)''' + for i in np.arange(0.01, 0.07, 0.01): + print(f'Increment i: {i}') + print(similarity_nmr(HNMR1, HNMR2, i)) + print(similarity_nmr(H1XANTHINE, HNMR1, i)) + print(similarity_nmr(H3XANTHINE, HNMR1, i)) + print(similarity_nmr(H7XANTHINE, HNMR1, i)) if __name__ == "__main__": main() \ No newline at end of file