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Fix accidentally found errors in experiments - #436

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comcon1 merged 6 commits into
NMRLipids:mainfrom
comcon1:fix-other-errors-in-exps
Aug 3, 2026
Merged

Fix accidentally found errors in experiments#436
comcon1 merged 6 commits into
NMRLipids:mainfrom
comcon1:fix-other-errors-in-exps

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@comcon1

@comcon1 comcon1 commented Jul 12, 2026

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  1. Fix Error for SD5PC (sn-1 and sn-2 were mixed)
  2. Fix Some accidentally failed composition POPC-PAPC

@comcon1 comcon1 self-assigned this Jul 12, 2026
@comcon1 comcon1 added contribute:exp Contribution to experiments bug:workflow Something isn't working in workflows labels Jul 12, 2026
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comcon1 requested a review from korbinib July 31, 2026 10:40

@korbinib korbinib left a comment

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There are key duplications in the README.yaml

TEMPERATURE: 298
MEMBRANE_COMPOSITION:
PAPC: 1.0
POPC: 1.0

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This seem to be inconsistent with R22?
If it is 2 different lipids it should be both here?

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fixed

TOTAL_HYDRATION: 50
PH: 7.5
PH_METHOD: buffer
REAGENT_SOURCES: |

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duplicated? with R21?

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fixed

REAGENT_SOURCES: |
Phosphatidylcholine lipids with arachidonoyl chains were synthesized and selectively deuterated.
Phosphatidylcholine lipids with oleoyl chains were synthesized and selectively deuterated.
SAMPLE_PROTOCOL: |

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Duplicated? R24?

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fixed

@comcon1
comcon1 force-pushed the fix-other-errors-in-exps branch from 2056708 to c2e0fc5 Compare July 31, 2026 19:54
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comcon1 commented Jul 31, 2026

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Thx, @korbinib. I've massively reviewed metadata for experiments/OrderParameters/10.1039/c2cp42738a/1/README.yaml. I will replicate it for all measurements from this paper.

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comcon1 requested a review from korbinib August 1, 2026 08:29
@comcon1
comcon1 merged commit 2768a14 into NMRLipids:main Aug 3, 2026
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comcon1 deleted the fix-other-errors-in-exps branch August 3, 2026 11:59
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2 participants