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Added the latest version 2.3 and 2.4 of ReSpecTh data #35

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Added the latest version 2.3 and 2.4 of ReSpecTh data #35

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4b83ca2
Added the latest version 2.3 and 2.4 of ReSpecTh data
LekiaAnonim Mar 28, 2026
44a685b
fix: re-generate YAML files with corrected unit handling
LekiaAnonim Mar 28, 2026
edf7188
Regenerate YAML files with full property coverage in ReSpecTh
LekiaAnonim Mar 28, 2026
089ad23
regenerate YAML with inline uncertainty on properties and composition…
LekiaAnonim Mar 28, 2026
ce0a374
regenerate YAML with equivalence-ratio units, flow-style values, stan…
LekiaAnonim Mar 28, 2026
54722f1
Added GitHub actions for PR creation, and scripts for running CI for …
LekiaAnonim Mar 30, 2026
cfa4ff5
Fix validate_chemked.py to handle kdetermination/tdetermination files
LekiaAnonim Apr 1, 2026
2254ab3
Regenerate all ChemKED YAMLs with updated batch_convert fixes
LekiaAnonim Apr 2, 2026
e1ef300
Regenerate YAMLs: fix ignition target semicolons, add relative concen…
LekiaAnonim Apr 2, 2026
6741807
Regenerate YAMLs: capture amount for relative concentration ignition …
LekiaAnonim Apr 2, 2026
8037ffd
Re-convert existing files with updated PyKED batch converter
LekiaAnonim Apr 5, 2026
4365c9a
Add 133 new datasets from ReSpecTh batch conversion
LekiaAnonim Apr 5, 2026
a75baac
Re-converted ReSpecTh data to capture multiple apparatus mode, And co…
LekiaAnonim Apr 6, 2026
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118 changes: 118 additions & 0 deletions H2_O2_NOx/Allen_1998/x30400001.yaml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,118 @@
file-authors:
- name: Chemical Kinetics Laboratory, Institute of Chemistry, ELTE, Budapest, Hungary
file-version: 0
chemked-version: 0.4.1
reference:
doi: 10.1016/s0010-2180(97)00128-4
authors:
- name: M T Allen
- name: R A Yetter
- name: F L Dryer
journal: Combust Flame
year: 1998
volume: 112
pages: 302--311
detail: Converted from ReSpecTh XML file x30400001.xml
experiment-type: concentration time profile measurement
apparatus:
kind: flow reactor
institution: ''
facility: ''
common-properties:
pressure: &id001
- 3 atm
temperature: &id002
- 995 K
composition: &id003
kind: mole fraction
species:
- species-name: H2
InChI: 1S/H2/h1H
amount:
- 0.0053
- species-name: N2O
InChI: 1S/N2O/c1-2-3
amount:
- 0.0106
- species-name: 'NO'
InChI: 1S/NO/c1-2
amount:
- 0.00015
- species-name: N2
InChI: 1S/N2/c1-2
amount:
- 0.98395
datapoints:
- concentration-profiles:
- species-name: N2O
InChI: 1S/N2O/c1-2-3
quantity:
units: mole fraction
time:
units: s
values:
- - 0.13
- 0.01034
- - 0.169
- 0.01012
- - 0.213
- 0.00997
- - 0.258
- 0.00982
- - 0.302
- 0.00971
- - 0.348
- 0.00961
- - 0.392
- 0.00947
- - 0.438
- 0.00931
- species-name: H2
InChI: 1S/H2/h1H
quantity:
units: mole fraction
time:
units: s
values:
- - 0.13
- 0.0049
- - 0.169
- 0.0048
- - 0.213
- 0.00474
- - 0.258
- 0.0046
- - 0.302
- 0.00449
- - 0.348
- 0.00442
- - 0.392
- 0.00432
- - 0.438
- 0.00412
- species-name: H2O
InChI: 1S/H2O/h1H2
quantity:
units: mole fraction
time:
units: s
values:
- - 0.13
- 0.000423
- - 0.169
- 0.000542
- - 0.213
- 0.000644
- - 0.258
- 0.000745
- - 0.302
- 0.000864
- - 0.348
- 0.000899
- - 0.392
- 0.001118
- - 0.438
- 0.001237
pressure: *id001
temperature: *id002
composition: *id003
230 changes: 230 additions & 0 deletions H2_O2_NOx/Allen_1998/x30400002.yaml
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Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,230 @@
file-authors:
- name: Chemical Kinetics Laboratory, Institute of Chemistry, ELTE, Budapest, Hungary
file-version: 0
chemked-version: 0.4.1
reference:
doi: 10.1016/s0010-2180(97)00128-4
authors:
- name: M T Allen
- name: R A Yetter
- name: F L Dryer
journal: Combust Flame
year: 1998
volume: 112
pages: 302--311
detail: Converted from ReSpecTh XML file x30400002.xml
experiment-type: concentration time profile measurement
apparatus:
kind: flow reactor
institution: ''
facility: ''
common-properties:
pressure: &id001
- 3 atm
temperature: &id002
- 995 K
composition: &id003
kind: mole fraction
species:
- species-name: H2
InChI: 1S/H2/h1H
amount:
- 0.0053
- species-name: N2O
InChI: 1S/N2O/c1-2-3
amount:
- 0.011
- species-name: N2
InChI: 1S/N2/c1-2
amount:
- 0.9837
datapoints:
- concentration-profiles:
- species-name: N2O
InChI: 1S/N2O/c1-2-3
quantity:
units: mole fraction
time:
units: s
values:
- - 0.099
- 0.00904
- - 0.12
- 0.00883
- - 0.142
- 0.00853
- - 0.164
- 0.00826
- - 0.186
- 0.00808
- - 0.207
- 0.00793
- - 0.229
- 0.0076
- - 0.251
- 0.00733
- - 0.273
- 0.00715
- - 0.295
- 0.00694
- - 0.317
- 0.0067
- - 0.339
- 0.00658
- - 0.361
- 0.00625
- - 0.383
- 0.00622
- - 0.405
- 0.0061
- species-name: H2
InChI: 1S/H2/h1H
quantity:
units: mole fraction
time:
units: s
values:
- - 0.099
- 0.00348
- - 0.12
- 0.00309
- - 0.142
- 0.00276
- - 0.164
- 0.00231
- - 0.186
- 0.00207
- - 0.207
- 0.0018
- - 0.229
- 0.00141
- - 0.251
- 0.00114
- - 0.273
- 0.00087
- - 0.295
- 0.00066
- - 0.317
- 0.00039
- - 0.339
- 0.00027
- - 0.361
- 3.0e-05
- - 0.383
- 0.0
- - 0.405
- 0.0
- species-name: H2O
InChI: 1S/H2O/h1H2
quantity:
units: mole fraction
time:
units: s
values:
- - 0.099
- 0.00168
- - 0.12
- 0.00201
- - 0.142
- 0.00225
- - 0.164
- 0.00258
- - 0.186
- 0.00279
- - 0.207
- 0.00303
- - 0.229
- 0.00333
- - 0.251
- 0.0036
- - 0.273
- 0.00384
- - 0.295
- 0.00402
- - 0.317
- 0.00429
- - 0.339
- 0.00444
- - 0.361
- 0.00468
- - 0.383
- 0.0048
- - 0.405
- 0.00492
- species-name: NH3
InChI: 1S/H3N/h1H3
quantity:
units: mole fraction
time:
units: s
values:
- - 0.099
- 9.8e-06
- - 0.12
- 1.16e-05
- - 0.142
- 1.35e-05
- - 0.164
- 1.46e-05
- - 0.186
- 1.54e-05
- - 0.207
- 1.61e-05
- - 0.229
- 1.64e-05
- - 0.251
- 1.65e-05
- - 0.273
- 1.58e-05
- - 0.295
- 1.52e-05
- - 0.317
- 1.36e-05
- - 0.339
- 1.25e-05
- - 0.361
- 8.1e-06
- - 0.383
- 5.9e-06
- - 0.405
- 2.6e-06
- species-name: 'NO'
InChI: 1S/NO/c1-2
quantity:
units: mole fraction
time:
units: s
values:
- - 0.099
- 8.8e-06
- - 0.12
- 9.6e-06
- - 0.142
- 1.08e-05
- - 0.164
- 1.21e-05
- - 0.186
- 1.3e-05
- - 0.207
- 1.35e-05
- - 0.229
- 1.35e-05
- - 0.251
- 1.39e-05
- - 0.273
- 1.39e-05
- - 0.295
- 1.3e-05
- - 0.317
- 1.22e-05
- - 0.339
- 1.17e-05
- - 0.361
- 9.2e-06
- - 0.383
- 8.4e-06
- - 0.405
- 7.2e-06
pressure: *id001
temperature: *id002
composition: *id003
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