162 lines
3.2 KiB
Python
162 lines
3.2 KiB
Python
#Also ILP? Minimize distance becuse two vectors might be shifted to oneanother (high weight on height distance to keep same height)
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#Zu hohe Komplexität bei Skalierung
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import gurobipy as gp
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from gurobipy import GRB, Model, quicksum
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#Xanthine
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HXANTHINE= {
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1: ([7.96], [1]),
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2: ([9.45], [1]),
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3: ([7.725], [1]),
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4: ([7.625], [1]),
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}
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CXANTHINE= {
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1: ([159.40], [1]),
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2: ([164.01], [1]),
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3: ([120.94], [1]),
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4: ([161.24], [1]),
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5: ([146.98], [1]),
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}
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#1-Methylxanthine
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H1XANTHINE= {
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1: ([7.93], [1]),
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2: ([9.45], [1]),
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3: ([4.05], [3]),
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4: ([7.91], [1]),
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}
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C1XANTHINE= {
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1: ([161.50], [1]),
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2: ([166.28], [1]),
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3: ([120.65], [1]),
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4: ([158.74], [1]),
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5: ([146.25], [1]),
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6: ([38.55], [1]),
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}
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#3-Methylxanthine
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H3XANTHINE= {
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1: ([4.15], [3]),
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2: ([7.73], [1]),
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3: ([7.99], [1]),
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4: ([9.49], [1]),
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}
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C3XANTHINE= {
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1: ([161.83], [1]),
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2: ([163.37], [1]),
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3: ([121.24], [1]),
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4: ([163.15], [1]),
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5: ([146.49], [1]),
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6: ([39.71], [1]),
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}
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#7-Methylxanthine
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H3XANTHINE= {
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1: ([7.55], [1]),
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2: ([4.47], [3]),
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3: ([7.72], [1]),
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4: ([7.655], [1]),
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}
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C3XANTHINE= {
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1: ([159.50], [1]),
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2: ([165.47], [1]),
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3: ([122.15], [1]),
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4: ([162.31], [1]),
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5: ([151.55], [1]),
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6: ([45.06], [1]),
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}
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#Theophylline
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H13XANTHINE= {
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1: ([4.03], [3]),
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2: ([7.98], [1]),
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3: ([4.19], [3]),
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4: ([9.49], [1]),
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}
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C13XANTHINE= {
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1: ([163.77], [1]),
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2: ([165.26], [1]),
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3: ([120.73], [1]),
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4: ([160.99], [1]),
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5: ([145.80], [1]),
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6: ([40.42], [1]),
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7: ([37.60], [1]),
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}
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#Paraxanthine
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H17XANTHINE= {
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1: ([4.50], [3]),
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2: ([7.70], [1]),
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3: ([3.98], [3]),
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4: ([7.82], [1]),
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}
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C17XANTHINE= {
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1: ([161.41], [1]),
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2: ([167.17], [1]),
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3: ([121.81], [1]),
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4: ([160.18], [1]),
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5: ([151.09], [1]),
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6: ([45.17], [1]),
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7: ([36.96], [1]),
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}
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#Theobromine
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H37XANTHINE= {
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1: ([4.49], [3]),
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2: ([7.75], [1]),
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3: ([4.11], [3]),
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4: ([7.65], [1]),
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}
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C37XANTHINE= {
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1: ([161.76], [1]),
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2: ([164.86], [1]),
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3: ([122.51], [1]),
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4: ([164.29], [1]),
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5: ([151.10], [1]),
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6: ([39.33], [1]),
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7: ([45.07], [1]),
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}
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#Caffeine
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H37XANTHINE= {
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1: ([7.73], [1]),
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2: ([4.15], [3]),
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3: ([4.52], [3]),
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4: ([4.01], [3]),
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}
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C37XANTHINE= {
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1: ([163.66], [1]),
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2: ([166.66], [1]),
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3: ([122.03], [1]),
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4: ([162.23], [1]),
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5: ([150.50], [1]),
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6: ([40.09], [1]),
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7: ([45.23], [1]),
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8: ([37.17], [1]),
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}
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#Neue Quelle für 13CNMR für beide
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#Experimental 7-Methylxanthine nmr
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HNMR1= {
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1: ([10.85], [1]),
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2: ([11.50], [1]),
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3: ([3.82], [3]),
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4: ([7.88], [1]),
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}
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#Experimental Theobromine nmr
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HNMR1= {
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1: ([11.10], [1]),
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2: ([3.33], [3]),
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3: ([3.84], [3]),
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4: ([7.97], [1]),
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}
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def build_model(name, nmrnode, nmrmeasured, excluded_support=None):
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model = Model(name)
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#Maximize likelihood or minimize Deviation
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#Values for two spectra and optimize largest for both different?
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#Spectra in Nodes to allow maximize overlapp with both spectra or one spectra.
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#Vergleiche PCA, Binning (Größere Schwankungen zwischen den Methoden) |