⬆️ Update results using glotaran branch/tag: maintenance/v0.4.1

👌 pyglotaran-examples commit: b567ec8

👌 pyglotaran commit: 26387f7d54349d05dba1a62c31bb5a21b3263e2a

simultaneous_analysis_3d_weight/optimized_parameters.csv

@@ -1,20 +1,20 @@
 label,value,minimum,maximum,vary,non-negative,expression
-rates.k1,0.049962937688920905,-inf,inf,True,True,None
-rates.k2,1.9912731607633931,-inf,inf,True,True,None
-rates.k3,0.499018018264336,-inf,inf,True,True,None
+rates.k1,0.049962937681165914,-inf,inf,True,True,None
+rates.k2,1.991273160784457,-inf,inf,True,True,None
+rates.k3,0.4990180172626636,-inf,inf,True,True,None
 inputs.1,0.5,-inf,inf,False,True,None
-inputs.2,0.24215137048750196,-inf,inf,True,True,None
-inputs.3,0.36316151381987144,-inf,inf,True,True,None
-inputs.7,0.16130601992248203,-inf,inf,True,True,None
-inputs.8,0.3115494066808567,-inf,inf,True,True,None
-inputs.9,0.09625647735354383,-inf,inf,True,True,None
-inputs.10,0.20794335785876955,-inf,inf,True,True,None
-irf.center1,0.4999754017925783,-inf,inf,True,True,None
-irf.center2,0.4000241077954842,-inf,inf,True,True,None
-irf.center3,0.4499863771874723,-inf,inf,True,True,None
-irf.width1,0.059954808085498426,-inf,inf,True,True,None
-irf.width2,0.11972892593415072,-inf,inf,True,True,None
+inputs.2,0.24215137136352946,-inf,inf,True,True,None
+inputs.3,0.3631615133856068,-inf,inf,True,True,None
+inputs.7,0.16130602079072107,-inf,inf,True,True,None
+inputs.8,0.3115494063435945,-inf,inf,True,True,None
+inputs.9,0.09625647865904945,-inf,inf,True,True,None
+inputs.10,0.20794335728494026,-inf,inf,True,True,None
+irf.center1,0.49997540180781685,-inf,inf,True,True,None
+irf.center2,0.4000241078165151,-inf,inf,True,True,None
+irf.center3,0.4499863772320418,-inf,inf,True,True,None
+irf.width1,0.059954808101213224,-inf,inf,True,True,None
+irf.width2,0.11972892602236565,-inf,inf,True,True,None
 scale.1,1.0,-inf,inf,False,True,None
-scale.2,0.8800495565999776,-inf,inf,True,True,None
-scale.3,72.73623218418655,-inf,inf,True,True,None
+scale.2,0.8800495567586801,-inf,inf,True,True,None
+scale.3,72.73623223492659,-inf,inf,True,True,None
 area.1,1.0,-inf,inf,False,False,None

simultaneous_analysis_3d_weight/result.md

@@ -7,7 +7,7 @@
 | Chi Square                    | 5.03e+03                        |
 | Reduced Chi Square            | 5.47e-02                        |
 | Root Mean Square Error (RMSE) | 2.34e-01                        |
-| RMSE additional penalty       | [2.84971975e-08 6.57413693e-08] |
+| RMSE additional penalty       | [8.24456947e-09 1.79876224e-08] |
 
 | RMSE (per dataset)   |   weighted |   unweighted |
 |----------------------|------------|--------------|
@@ -24,17 +24,17 @@ _Type_: kinetic-spectrum
 * **input1**:
   * *Label*: input1
   * *Compartments*: ['s1', 's2', 's3']
-  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.2: **2.42151e-01** *(StdErr: 9e+00 ,initial: 2.42290e-01)*, inputs.3: **3.63162e-01** *(StdErr: 8e+00 ,initial: 3.63180e-01)*]
+  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.2: **2.42151e-01** *(StdErr: 1e+01 ,initial: 2.42290e-01)*, inputs.3: **3.63162e-01** *(StdErr: 2e+01 ,initial: 3.63180e-01)*]
   * *Exclude From Normalize*: []
 * **input2**:
   * *Label*: input2
   * *Compartments*: ['s1', 's2', 's3']
-  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.7: **1.61306e-01** *(StdErr: 9e+00 ,initial: 1.61370e-01)*, inputs.8: **3.11549e-01** *(StdErr: 8e+00 ,initial: 3.11570e-01)*]
+  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.7: **1.61306e-01** *(StdErr: 1e+01 ,initial: 1.61370e-01)*, inputs.8: **3.11549e-01** *(StdErr: 2e+01 ,initial: 3.11570e-01)*]
   * *Exclude From Normalize*: []
 * **input3**:
   * *Label*: input3
   * *Compartments*: ['s1', 's2', 's3']
-  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.9: **9.62565e-02** *(StdErr: 9e+00 ,initial: 9.61700e-02)*, inputs.10: **2.07943e-01** *(StdErr: 8e+00 ,initial: 2.08060e-01)*]
+  * *Parameters*: [inputs.1: **5.00000e-01** *(fixed)*, inputs.9: **9.62565e-02** *(StdErr: 1e+01 ,initial: 9.61700e-02)*, inputs.10: **2.07943e-01** *(StdErr: 2e+01 ,initial: 2.08060e-01)*]
   * *Exclude From Normalize*: []
 
 ## K Matrix
@@ -91,13 +91,13 @@ _Type_: kinetic-spectrum
 * **dataset2**:
   * *Label*: dataset2
   * *Megacomplex*: ['complex1']
-  * *Scale*: scale.2: **8.80050e-01** *(StdErr: 5e-01 ,initial: 8.80052e-01)*
+  * *Scale*: scale.2: **8.80050e-01** *(StdErr: 7e-01 ,initial: 8.80052e-01)*
   * *Initial Concentration*: input2
   * *Irf*: irf2_no_dispersion
 * **dataset3**:
   * *Label*: dataset3
   * *Megacomplex*: ['complex1']
-  * *Scale*: scale.3: **7.27362e+01** *(StdErr: 1e+00 ,initial: 7.27300e+01)*
+  * *Scale*: scale.3: **7.27362e+01** *(StdErr: 2e+00 ,initial: 7.27300e+01)*
   * *Initial Concentration*: input3
   * *Irf*: irf3_no_dispersion
 

simultaneous_analysis_6d_disp/optimized_parameters.csv

@@ -1,23 +1,23 @@
 label,value,minimum,maximum,vary,non-negative,expression
-rates.k1,0.0499901473938569,-inf,inf,True,True,None
-rates.k2,0.5091922286205325,-inf,inf,True,True,None
-rates.k3,2.311128828102429,-inf,inf,True,True,None
+rates.k1,0.04999014739385692,-inf,inf,True,True,None
+rates.k2,0.509192228620524,-inf,inf,True,True,None
+rates.k3,2.311128828102274,-inf,inf,True,True,None
 inputs.1,0.5,-inf,inf,False,True,None
-inputs.2,0.30557778372300903,-inf,inf,True,True,None
-inputs.3,0.18104852760662446,-inf,inf,True,True,None
-inputs.7,0.3974407003650495,-inf,inf,True,True,None
-inputs.8,0.3899752579386673,-inf,inf,True,True,None
-inputs.9,0.35523501451820627,-inf,inf,True,True,None
-inputs.10,0.2899497438069148,-inf,inf,True,True,None
-irf.center1,0.40000462522398206,-inf,inf,True,False,None
-irf.center2,0.40999999987783603,-inf,inf,True,False,None
-irf.center3,0.4199999999006625,-inf,inf,True,False,None
-irf.width,0.059980790942255814,-inf,inf,True,False,None
+inputs.2,0.3055777837230735,-inf,inf,True,True,None
+inputs.3,0.18104852760545112,-inf,inf,True,True,None
+inputs.7,0.3974407003651315,-inf,inf,True,True,None
+inputs.8,0.38997525793612686,-inf,inf,True,True,None
+inputs.9,0.35523501451828077,-inf,inf,True,True,None
+inputs.10,0.28994974380502814,-inf,inf,True,True,None
+irf.center1,0.4000046252239818,-inf,inf,True,False,None
+irf.center2,0.40999999987783553,-inf,inf,True,False,None
+irf.center3,0.41999999990066206,-inf,inf,True,False,None
+irf.width,0.059980790942255606,-inf,inf,True,False,None
 irf.dispc,500.0,-inf,inf,False,False,None
-irf.disp1,0.009999999704839457,-inf,inf,True,False,None
-irf.disp2,0.000999999823970073,-inf,inf,True,False,None
+irf.disp1,0.00999999970483798,-inf,inf,True,False,None
+irf.disp2,0.0009999998239686077,-inf,inf,True,False,None
 scale.1,1.0,-inf,inf,False,False,None
-scale.2,1.3068418502105843,-inf,inf,True,False,None
-scale.3,1.1641989365234453,-inf,inf,True,False,None
+scale.2,1.3068418502095578,-inf,inf,True,False,None
+scale.3,1.1641989365229113,-inf,inf,True,False,None
 pen.1,1.0,-inf,inf,False,False,None
 area.1,1.0,-inf,inf,False,False,None

simultaneous_analysis_6d_disp/result.md

@@ -7,7 +7,7 @@
 | Chi Square                    | 1.49e-04                        |
 | Reduced Chi Square            | 1.61e-09                        |
 | Root Mean Square Error (RMSE) | 4.01e-05                        |
-| RMSE additional penalty       | [1.35878508e-10 4.16883013e-07] |
+| RMSE additional penalty       | [1.06956577e-10 4.16121457e-07] |
 
 | RMSE (per dataset)   |   weighted |   unweighted |
 |----------------------|------------|--------------|

study_transient_absorption/two_dataset_analysis/result_2d_co_co2/optimized_parameters.csv

@@ -3,23 +3,23 @@ inputs.1,1.0,-inf,inf,False,False,None
 inputs.0,0.0,-inf,inf,False,False,None
 inputs.iC,1.0,-inf,inf,False,False,None
 scale.1,1.0,-inf,inf,False,False,None
-scale.2,1.260432815962042,-inf,inf,True,False,None
+scale.2,1.2604328155930993,-inf,inf,True,False,None
 rel.r1,1.0,-inf,inf,False,False,None
-b.1,9.785942358466016,-inf,inf,True,True,None
-b.2,-8.785942358466016,-inf,inf,False,False,1 - $b.1
+b.1,125592638.06373021,-inf,inf,True,True,None
+b.2,-125592637.06373021,-inf,inf,False,False,1 - $b.1
 rates.k1sum,9.49943878184853,-inf,inf,False,True,None
 rates.k1,0.8265,-inf,inf,False,True,None
 rates.k2,8.7635,-inf,inf,False,True,None
-rates.k3,0.23990654563683722,-inf,inf,True,True,None
-rates.k4,0.04467399559015495,-inf,inf,True,True,None
-rates.k3d2,1.9183658801263947e+41,-inf,inf,True,True,None
-rates.k4d2,0.10611255920626933,-inf,inf,True,True,None
-rates.k5,0.018626818544432704,-inf,inf,True,True,None
+rates.k3,0.23990660741700312,-inf,inf,True,True,None
+rates.k4,0.04467399571020197,-inf,inf,True,True,None
+rates.k3d2,1.4440742410583382e+34,-inf,inf,True,True,None
+rates.k4d2,0.10611256007048057,-inf,inf,True,True,None
+rates.k5,0.018626818527973626,-inf,inf,True,True,None
 rates.kC,99.0,-inf,inf,False,True,None
-irf.center,1.2008744826476112,-inf,inf,True,False,None
-irf.width,0.07183326178475381,-inf,inf,True,False,None
+irf.center,1.200874481750241,-inf,inf,True,False,None
+irf.width,0.07183326182093072,-inf,inf,True,False,None
 irf.dispc,550.0,-inf,inf,False,False,None
-irf.disp1,0.26743626671006787,-inf,inf,True,False,None
-irf.disp2,-0.028296920718478263,-inf,inf,True,False,None
-irf.disp3,-0.0037452445020093347,-inf,inf,True,False,None
-irf2.center,0.6692470112655157,-inf,inf,True,False,None
+irf.disp1,0.26743627407534065,-inf,inf,True,False,None
+irf.disp2,-0.028296924340852785,-inf,inf,True,False,None
+irf.disp3,-0.0037452449892381562,-inf,inf,True,False,None
+irf2.center,0.6692470082127118,-inf,inf,True,False,None

study_transient_absorption/two_dataset_analysis/result_2d_co_co2/result.md

@@ -47,7 +47,7 @@ _Type_: kinetic-spectrum
   * *Matrix*: 
     * *('s2', 's1')*: rates.k1: **8.26500e-01** *(fixed)*
     * *('s3', 's1')*: rates.k2: **8.76350e+00** *(fixed)*
-    * *('s4', 's2')*: rates.k3d2: **1.91837e+41** *(StdErr: 3e-17 ,initial: 7.00000e-01)*
+    * *('s4', 's2')*: rates.k3d2: **1.44407e+34** *(StdErr: 7e-15 ,initial: 7.00000e-01)*
     * *('s4', 's3')*: rates.k4d2: **1.06113e-01** *(StdErr: 4e-03 ,initial: 8.50000e-02)*
     * *('s4', 's4')*: rates.k5: **1.86268e-02** *(StdErr: 2e-03 ,initial: 1.92859e-02)*
     * *('s6', 's6')*: rates.kC: **9.90000e+01** *(fixed)*