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⬆️ Update results using glotaran branch/tag: maintenance/v0.4.1
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👌 pyglotaran-examples commit: b567ec8

👌 pyglotaran commit: 26387f7d54349d05dba1a62c31bb5a21b3263e2a
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github-actions[bot] committed Aug 26, 2021
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Binary file modified ex_spectral_constraints/no_penalties/dataset1.nc
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8 changes: 4 additions & 4 deletions ex_spectral_constraints/no_penalties/optimized_parameters.csv
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@@ -1,7 +1,7 @@
label,value,minimum,maximum,vary,non-negative,expression
inputs.s1,0.5,-inf,inf,False,False,None
inputs.s2,0.5,-inf,inf,False,False,None
irf.center,0.40000209673744747,-inf,inf,True,False,None
irf.width,0.05997848875381874,-inf,inf,True,False,None
rates.k1,0.25003115579016194,-inf,inf,True,False,None
rates.k2,0.9999470794810041,-inf,inf,True,False,None
irf.center,0.400002096738232,-inf,inf,True,False,None
irf.width,0.05997848875436452,-inf,inf,True,False,None
rates.k1,0.2500311557944875,-inf,inf,True,False,None
rates.k2,0.9999470795394774,-inf,inf,True,False,None
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12 changes: 6 additions & 6 deletions ex_spectral_guidance/optimized_parameters.csv
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@@ -1,15 +1,15 @@
label,value,minimum,maximum,vary,non-negative,expression
inputs.s1,0.0,-inf,inf,False,False,None
inputs.s2,1.0,-inf,inf,False,False,None
rates.k1,0.24665265477631584,-inf,inf,True,True,None
rates.k2,0.16029979920973705,-inf,inf,True,True,None
rates.k1,0.24693780673483698,-inf,inf,True,True,None
rates.k2,0.1598841008630304,-inf,inf,True,True,None
rates.k3,0.087,-inf,inf,False,True,None
rates.k4,0.24905515296705624,-inf,inf,True,True,None
rates.k5,0.0064310041704369264,-inf,inf,True,True,None
rates.k6,1.3317972791189523e-06,-inf,inf,True,True,None
rates.k4,0.24914596704373607,-inf,inf,True,True,None
rates.k5,0.0064317384668320056,-inf,inf,True,True,None
rates.k6,1.3317923012112445e-06,-inf,inf,True,True,None
area.1,3.4634,-inf,inf,False,False,None
rel.r1,1.0,-inf,inf,False,False,None
scale.1,1.0,-inf,inf,False,False,None
scale.2,0.8555380846401296,-inf,inf,True,False,None
scale.2,0.855560224221609,-inf,inf,True,False,None
irf.center,-0.00100000005,-inf,inf,False,False,None
irf.width,0.000415255752,-inf,inf,False,False,None
20 changes: 10 additions & 10 deletions ex_spectral_guidance/result.md
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Expand Up @@ -7,12 +7,12 @@
| Chi Square | 9.80e+06 |
| Reduced Chi Square | 8.71e+02 |
| Root Mean Square Error (RMSE) | 2.95e+01 |
| RMSE additional penalty | [4.02486899] |
| RMSE additional penalty | [4.06507309] |

| RMSE (per dataset) | weighted | unweighted |
|----------------------|------------|--------------|
| 1.dataset1: | 3.00e+01 | 3.00e+01 |
| 2.dataset2: | 5.85e-04 | 5.85e-04 |
| 2.dataset2: | 5.59e-04 | 5.59e-04 |

# Model

Expand All @@ -36,18 +36,18 @@ _Type_: kinetic-spectrum
* **km1**:
* *Label*: km1
* *Matrix*:
* *('s1', 's4')*: rates.k1: **2.46653e-01** *(StdErr: 1e-01 ,initial: 2.10000e-01)*
* *('s3', 's1')*: rates.k2: **1.60300e-01** *(StdErr: 2e-01 ,initial: 1.95500e-01)*
* *('s1', 's4')*: rates.k1: **2.46938e-01** *(StdErr: 4e-02 ,initial: 2.10000e-01)*
* *('s3', 's1')*: rates.k2: **1.59884e-01** *(StdErr: 8e-02 ,initial: 1.95500e-01)*
* *('s2', 's1')*: rates.k3: **8.70000e-02** *(fixed)*
* *('s5', 's2')*: rates.k4: **2.49055e-01** *(StdErr: 1e-01 ,initial: 2.67000e-01)*
* *('s6', 's3')*: rates.k5: **6.43100e-03** *(StdErr: 2e+00 ,initial: 6.40000e-03)*
* *('s6', 's6')*: rates.k6: **1.33180e-06** *(StdErr: 5e-01 ,initial: 1.30000e-06)*
* *('s5', 's5')*: rates.k6: **1.33180e-06** *(StdErr: 5e-01 ,initial: 1.30000e-06)*
* *('s5', 's2')*: rates.k4: **2.49146e-01** *(StdErr: 2e-02 ,initial: 2.67000e-01)*
* *('s6', 's3')*: rates.k5: **6.43174e-03** *(StdErr: 2e-01 ,initial: 6.40000e-03)*
* *('s6', 's6')*: rates.k6: **1.33179e-06** *(StdErr: 4e-01 ,initial: 1.30000e-06)*
* *('s5', 's5')*: rates.k6: **1.33179e-06** *(StdErr: 4e-01 ,initial: 1.30000e-06)*

* **km2**:
* *Label*: km2
* *Matrix*:
* *('s5', 's5')*: rates.k6: **1.33180e-06** *(StdErr: 5e-01 ,initial: 1.30000e-06)*
* *('s5', 's5')*: rates.k6: **1.33179e-06** *(StdErr: 4e-01 ,initial: 1.30000e-06)*


## Irf
Expand All @@ -74,7 +74,7 @@ _Type_: kinetic-spectrum
* **dataset2**:
* *Label*: dataset2
* *Megacomplex*: ['complex2']
* *Scale*: scale.2: **8.55538e-01** *(StdErr: 2e+00 ,initial: 8.62000e-01)*
* *Scale*: scale.2: **8.55560e-01** *(StdErr: 2e+00 ,initial: 8.62000e-01)*
* *Initial Concentration*: input2

## Megacomplex
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20 changes: 10 additions & 10 deletions ex_two_datasets/optimized_parameters.csv
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@@ -1,14 +1,14 @@
label,value,minimum,maximum,vary,non-negative,expression
inputs.1,0.5,-inf,inf,False,True,None
inputs.2,0.6251007487962285,-inf,inf,True,True,None
inputs.3,0.6440032313449164,-inf,inf,True,True,None
inputs.7,0.312491928174787,-inf,inf,True,True,None
inputs.8,0.16078807217404562,-inf,inf,True,True,None
inputs.2,0.6251007624286558,-inf,inf,True,True,None
inputs.3,0.6440032387605901,-inf,inf,True,True,None
inputs.7,0.31249193542274667,-inf,inf,True,True,None
inputs.8,0.16078807334902276,-inf,inf,True,True,None
scale.1,1.0,-inf,inf,False,False,None
scale.2,1.1005772349774614,-inf,inf,True,False,None
rates.k1,0.2499204155302954,-inf,inf,True,True,None
rates.k2,0.5001823571312244,-inf,inf,True,True,None
rates.k3,1.0004565006802675,-inf,inf,True,True,None
irf.center,0.4000043376185317,-inf,inf,True,False,None
irf.width,0.05997159131802224,-inf,inf,True,False,None
scale.2,1.1005772349753022,-inf,inf,True,False,None
rates.k1,0.24992041465821352,-inf,inf,True,True,None
rates.k2,0.5001823549975374,-inf,inf,True,True,None
rates.k3,1.00045650135843,-inf,inf,True,True,None
irf.center,0.40000433761774934,-inf,inf,True,False,None
irf.width,0.059971591317168414,-inf,inf,True,False,None
area.1,1.0,-inf,inf,False,False,None
4 changes: 2 additions & 2 deletions ex_two_datasets/result.md
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@@ -1,13 +1,13 @@
| Optimization Result | |
|-------------------------------|---------------------------------|
| Number of residual evaluation | 14 |
| Number of residual evaluation | 13 |
| Number of variables | 10 |
| Number of datapoints | 51104 |
| Degrees of freedom | 51094 |
| Chi Square | 3.14e+02 |
| Reduced Chi Square | 6.15e-03 |
| Root Mean Square Error (RMSE) | 7.84e-02 |
| RMSE additional penalty | [8.22186121e-07 5.10459540e-07] |
| RMSE additional penalty | [8.03437706e-07 4.77945741e-07] |

| RMSE (per dataset) | weighted | unweighted |
|----------------------|------------|--------------|
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2 changes: 1 addition & 1 deletion example_commit_sha.txt
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@@ -1 +1 @@
b629b140d80160d985347acb1cb7b5a2e9a412c8
b567ec8995c5b83b5a4d55c7e515f996afec0e3f
2 changes: 1 addition & 1 deletion pyglotaran_commit_sha.txt
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@@ -1 +1 @@
0ece818d5dfa8f3b720f43c57e359cd796563dd8
26387f7d54349d05dba1a62c31bb5a21b3263e2a
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34 changes: 17 additions & 17 deletions simultaneous_analysis_3d_disp/optimized_parameters.csv
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@@ -1,23 +1,23 @@
label,value,minimum,maximum,vary,non-negative,expression
rates.k1,0.049990825370333704,-inf,inf,True,True,None
rates.k2,2.3105924062499894,-inf,inf,True,True,None
rates.k3,0.5093333103368035,-inf,inf,True,True,None
rates.k1,0.049990825370333676,-inf,inf,True,True,None
rates.k2,2.3105924062500236,-inf,inf,True,True,None
rates.k3,0.5093333103367842,-inf,inf,True,True,None
inputs.1,0.5,-inf,inf,False,True,None
inputs.2,0.17963227181380348,-inf,inf,True,True,None
inputs.3,0.3029716868860467,-inf,inf,True,True,None
inputs.7,0.38686255337659076,-inf,inf,True,True,None
inputs.8,0.3940873591602809,-inf,inf,True,True,None
inputs.9,0.28768623660043907,-inf,inf,True,True,None
inputs.10,0.3521968452600308,-inf,inf,True,True,None
irf.center1,0.4000046246770365,-inf,inf,True,False,None
irf.center2,0.41000000013778987,-inf,inf,True,False,None
irf.center3,0.42000000007761623,-inf,inf,True,False,None
irf.width,0.05998079092079281,-inf,inf,True,False,None
inputs.2,0.17963227181383312,-inf,inf,True,True,None
inputs.3,0.30297168688607234,-inf,inf,True,True,None
inputs.7,0.38686255337664105,-inf,inf,True,True,None
inputs.8,0.39408735916029825,-inf,inf,True,True,None
inputs.9,0.2876862366005007,-inf,inf,True,True,None
inputs.10,0.35219684526005324,-inf,inf,True,True,None
irf.center1,0.4000046246770367,-inf,inf,True,False,None
irf.center2,0.4100000001377893,-inf,inf,True,False,None
irf.center3,0.42000000007761634,-inf,inf,True,False,None
irf.width,0.05998079092079342,-inf,inf,True,False,None
irf.dispc,500.0,-inf,inf,False,False,None
irf.disp1,0.009999999986774841,-inf,inf,True,False,None
irf.disp2,0.0010000001765553342,-inf,inf,True,False,None
irf.disp1,0.009999999986775684,-inf,inf,True,False,None
irf.disp2,0.0010000001765575772,-inf,inf,True,False,None
scale.1,1.0,-inf,inf,False,False,None
scale.2,1.3055691453651839,-inf,inf,True,False,None
scale.3,1.163541757787924,-inf,inf,True,False,None
scale.2,1.3055691453653409,-inf,inf,True,False,None
scale.3,1.1635417577879414,-inf,inf,True,False,None
pen.1,1.0,-inf,inf,False,False,None
area.1,1.0,-inf,inf,False,False,None
2 changes: 1 addition & 1 deletion simultaneous_analysis_3d_disp/result.md
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Expand Up @@ -7,7 +7,7 @@
| Chi Square | 1.47e-04 |
| Reduced Chi Square | 1.60e-09 |
| Root Mean Square Error (RMSE) | 4.00e-05 |
| RMSE additional penalty | [3.25435394e-08 4.25963663e-08] |
| RMSE additional penalty | [3.30719558e-08 4.25250619e-08] |

| RMSE (per dataset) | weighted | unweighted |
|----------------------|------------|--------------|
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26 changes: 13 additions & 13 deletions simultaneous_analysis_3d_nodisp/optimized_parameters.csv
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@@ -1,18 +1,18 @@
label,value,minimum,maximum,vary,non-negative,expression
rates.k1,0.04999013046488316,-inf,inf,True,True,None
rates.k2,1.997422631657569,-inf,inf,True,True,None
rates.k3,0.4996469155604171,-inf,inf,True,True,None
rates.k1,0.04999013046535276,-inf,inf,True,True,None
rates.k2,1.9974226320596415,-inf,inf,True,True,None
rates.k3,0.49964691565392244,-inf,inf,True,True,None
inputs.1,0.5,-inf,inf,False,True,None
inputs.2,0.1612920770042807,-inf,inf,True,True,None
inputs.3,0.31139091532583485,-inf,inf,True,True,None
inputs.7,0.3225612503779625,-inf,inf,True,True,None
inputs.8,0.4150967974663758,-inf,inf,True,True,None
inputs.9,0.2419257974558619,-inf,inf,True,True,None
inputs.10,0.36324283106787003,-inf,inf,True,True,None
irf.center,0.4000083526587221,-inf,inf,True,False,None
irf.width,0.05997858783818852,-inf,inf,True,False,None
inputs.2,0.16129207694653075,-inf,inf,True,True,None
inputs.3,0.3113909153644291,-inf,inf,True,True,None
inputs.7,0.3225612503041918,-inf,inf,True,True,None
inputs.8,0.4150967975208058,-inf,inf,True,True,None
inputs.9,0.24192579738464523,-inf,inf,True,True,None
inputs.10,0.36324283112484207,-inf,inf,True,True,None
irf.center,0.40000835265847146,-inf,inf,True,False,None
irf.width,0.05997858783782479,-inf,inf,True,False,None
scale.1,1.0,-inf,inf,False,False,None
scale.2,1.272382538510287,-inf,inf,True,False,None
scale.3,1.1361915459734324,-inf,inf,True,False,None
scale.2,1.2723825385253948,-inf,inf,True,False,None
scale.3,1.1361915459777805,-inf,inf,True,False,None
pen.1,1.0,-inf,inf,False,False,None
area.1,1.0,-inf,inf,False,False,None
2 changes: 1 addition & 1 deletion simultaneous_analysis_3d_nodisp/result.md
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Expand Up @@ -7,7 +7,7 @@
| Chi Square | 6.78e+02 |
| Reduced Chi Square | 7.37e-03 |
| Root Mean Square Error (RMSE) | 8.59e-02 |
| RMSE additional penalty | [1.30065822e-05 1.08228374e-05] |
| RMSE additional penalty | [1.30710348e-05 1.08650085e-05] |

| RMSE (per dataset) | weighted | unweighted |
|----------------------|------------|--------------|
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16 changes: 8 additions & 8 deletions study_fluorescence/optimized_parameters.csv
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@@ -1,15 +1,15 @@
label,value,minimum,maximum,vary,non-negative,expression
input.1,1.0,-inf,inf,False,False,None
input.0,0.0,-inf,inf,False,False,None
irf.center,-84.31133525103294,-inf,inf,True,False,None
irf.width,1.5540575561333239,-inf,inf,True,False,None
irf.center,-84.31133524863624,-inf,inf,True,False,None
irf.width,1.5540575567734258,-inf,inf,True,False,None
irf.backsweep,13200.0,-inf,inf,False,False,None
kinetic.1,2.0,-inf,inf,False,True,None
kinetic.2,0.1,-inf,inf,False,True,None
kinetic.3,0.06306009464181953,-inf,inf,True,True,None
kinetic.4,0.027141300112118964,-inf,inf,True,True,None
kinetic.5,0.05660918567499161,-inf,inf,True,True,None
kinetic.6,0.039668587958354935,-inf,inf,True,True,None
kinetic.7,0.13327895438868007,-inf,inf,True,True,None
kinetic.8,0.00016315989087188545,-inf,inf,True,True,None
kinetic.3,0.06306009489207275,-inf,inf,True,True,None
kinetic.4,0.027141299992796613,-inf,inf,True,True,None
kinetic.5,0.05660918702521469,-inf,inf,True,True,None
kinetic.6,0.03966858784848106,-inf,inf,True,True,None
kinetic.7,0.13327895595919062,-inf,inf,True,True,None
kinetic.8,0.00016315989097290083,-inf,inf,True,True,None
area.1,1.0,-inf,inf,False,False,None
2 changes: 1 addition & 1 deletion study_fluorescence/result.md
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Expand Up @@ -7,7 +7,7 @@
| Chi Square | 9.01e+07 |
| Reduced Chi Square | 1.99e+03 |
| Root Mean Square Error (RMSE) | 4.46e+01 |
| RMSE additional penalty | [59.57132812 44.56694356] |
| RMSE additional penalty | [59.5713306 44.56694013] |

# Model

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24 changes: 12 additions & 12 deletions study_transient_absorption/target_analysis/optimized_parameters.csv
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Expand Up @@ -4,18 +4,18 @@ 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
rel.r1,1.0,-inf,inf,False,False,None
b.1,0.16000469981335186,-inf,inf,True,True,None
b.2,0.8399953001866481,-inf,inf,False,False,1.0 - $b.1
b.1,0.16000469743208243,-inf,inf,True,True,None
b.2,0.8399953025679175,-inf,inf,False,False,1.0 - $b.1
rates.k1sum,9.49943878184853,-inf,inf,False,True,None
rates.k1,1.519954850684987,-inf,inf,False,False,$b.1 * $rates.k1sum
rates.k2,7.979483931163544,-inf,inf,False,False,$b.2 * $rates.k1sum
rates.k3,0.3609048784495783,-inf,inf,True,True,None
rates.k4,0.03994944035116396,-inf,inf,True,True,None
rates.k5,0.02005345725260483,-inf,inf,True,True,None
rates.k1,1.5199548280642639,-inf,inf,False,False,$b.1 * $rates.k1sum
rates.k2,7.979483953784267,-inf,inf,False,False,$b.2 * $rates.k1sum
rates.k3,0.3609048854048959,-inf,inf,True,True,None
rates.k4,0.03994944043409722,-inf,inf,True,True,None
rates.k5,0.020053457253569423,-inf,inf,True,True,None
rates.kC,99.0,-inf,inf,False,True,None
irf.center,1.200942139162152,-inf,inf,True,False,None
irf.width,0.06122819951279809,-inf,inf,True,False,None
irf.center,1.200942138937369,-inf,inf,True,False,None
irf.width,0.061228199556317794,-inf,inf,True,False,None
irf.dispc,550.0,-inf,inf,False,False,None
irf.disp1,0.28937718103240934,-inf,inf,True,False,None
irf.disp2,-0.07684417979206254,-inf,inf,True,False,None
irf.disp3,0.00988957659785934,-inf,inf,True,False,None
irf.disp1,0.289377182283309,-inf,inf,True,False,None
irf.disp2,-0.0768441801638121,-inf,inf,True,False,None
irf.disp3,0.009889576400272077,-inf,inf,True,False,None
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Expand Up @@ -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.2,1.2586307569392319,-inf,inf,True,False,None
scale.2,1.260432815962042,-inf,inf,True,False,None
rel.r1,1.0,-inf,inf,False,False,None
b.1,0.013338856674772097,-inf,inf,True,True,None
b.2,0.9866611433252279,-inf,inf,False,False,1 - $b.1
b.1,9.785942358466016,-inf,inf,True,True,None
b.2,-8.785942358466016,-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.k3,0.2361014109187071,-inf,inf,True,True,None
rates.k4,0.044737589982769756,-inf,inf,True,True,None
rates.k3d2,49.99665537873238,-inf,inf,True,True,None
rates.k4d2,0.10624381679939837,-inf,inf,True,True,None
rates.k5,0.018597621673533155,-inf,inf,True,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.kC,99.0,-inf,inf,False,True,None
irf.center,1.2045022691083003,-inf,inf,True,False,None
irf.width,0.06942319672723987,-inf,inf,True,False,None
irf.center,1.2008744826476112,-inf,inf,True,False,None
irf.width,0.07183326178475381,-inf,inf,True,False,None
irf.dispc,550.0,-inf,inf,False,False,None
irf.disp1,0.27060857082251777,-inf,inf,True,False,None
irf.disp2,-0.11586264241057032,-inf,inf,True,False,None
irf.disp3,0.03800710402069975,-inf,inf,True,False,None
irf2.center,0.6914972621279207,-inf,inf,True,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
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