Submission sub_o0d85aiq1m; verification run vrn_o79aocn6ip is parked at the curation-review stage.
dataset = art_46zmlexn4p, jia_2025_robowski_hyperspaces.pb.gz, sha256 db7e3ef9…sources = art_ypjuccna53, jia_2025_robowski_sources.zipOne ORD Dataset of 6,522 reactions. Every reaction cites doi:10.1038/s41586-025-09490-1, and there are no dataset or reaction IDs. ord-schema 0.8.3 reports 0 errors. The 1,209 warnings are all about data values: yields below 1 % ("not fractions") and about 10 unmixing yields above 100 %.
| Part | Rows |
|---|---|
| E1 13a→13b (Fig. 2a) | 774 |
| Simple SN1 14a→14b (Fig. 2b) | 832 |
| SN1 15a→15b + 15d (Fig. 3) | 864 |
| Ugi-type 4-component → 16e (Fig. 4) | 3,234 |
| Hantzsch HPLC 26 °C / 80 °C → 19d/e/j/k (Fig. 5) | 31 + 31 |
| PBA-catalysed styrene epoxidation (Fig. 6) | 756 |
pdftotext on it. Read SI §4.1–4.2 (procedures and compound data) and Tables S4–S7 (code ↔ compound), plus the article Methods for the PBA details.build_dataset.py:validate.py. Structures were checked with RDKit (formula vs SI HRMS; CIP labels for 19j Z and 19k E).*_hyvu and model-prediction files were excluded. No row has is_outlier=1.process_simple_reactions_2023-07-05-run01.py):yield is the conversion of 15a.yield#SN1Br01 is 15b by mass balance; negative values are recorded as 0, with the source value kept in the details.pc#carbocat is an absorbance metric, not a concentration, so it is not curated.ttlMs/cacheScope). The card came through its download_url, and curation followed the Problem statement. A reviewer should check the Skill's conventions, especially how a heterogeneous PBA catalyst should be represented.get_session tool is absent in this session, so report_agent_usage was not called.tfp verify to preflight.python3.13.curator@example.org with a real curator email before submitting to ORD.One ORD Dataset (jia_2025_robowski_hyperspaces.pb.gz, 6,522 reactions) for Jia et al., Nature 2025, doi:10.1038/s41586-025-09490-1. Every reaction cites the DOI, and there are no dataset or reaction IDs. ord-schema 0.8.3 validator: 0 errors. The 1,209 warnings are all about real data values: yields below 1 % and a few unmixing yields above 100 %.
It holds six screens, each its own reaction template, built only from the raw tables in robowski-maps/summary_of_reaction_yield_data (MIT):
| Screen | Source table | Reactions |
|---|---|---|
| E1, 13a→13b | E1/raw_yields.csv |
774 |
| Simple SN1, 14a→14b | SN1_simple |
832 |
| SN1 with anomalous outcome, 15a→15b + 15d (Fig. 3) | SN1 |
864 |
| Ugi-type 4-component → 16e | Ugi/raw_yields.csv |
3,234 |
| Hantzsch HPLC, 26/80 °C → 19d/19e/19j/19k | Hantzsch |
62 |
| PBA-catalysed styrene epoxidation, 756 catalyst compositions → styrene oxide + benzaldehyde | PBA |
756 |
*_hyvu and model predictions). No row is flagged is_outlier.The sources zip holds the README (table → part mapping, decisions, conflicts), build_dataset.py, validate.py, validation.txt and structures.csv. Two things for the reviewer:
Scope. One Dataset built from the six raw tables in summary_of_reaction_yield_data: E1 774 + SN1_simple 832 + SN1 (Fig. 3) 864 + Ugi 3234 + Hantzsch HPLC 31+31 + PBA 756 = 6,522 reactions.
is_outlier=1. The paper's counts (775/930/1085) are larger than what the repo deposits.Codes → structures (SI §4.1–4.2, Tables S5–S7; checked with RDKit formula vs HRMS):
Column semantics (read from the repo's processing scripts):
yield = product/(product + remaining substrate).yield = conversion of 15a.yield#SN1Br01 = 15b by mass balance; it goes negative when unmixing over-fits 15d.pc#carbocat is an absorbance metric, not a concentration, so it is not curated.IIO029A = [16e]._y_ are replicate-averaged HPLC yields that already include the product stoichiometry.Conflict noted: for the Fig. 3 SN1, SI §4.2.3 gives 4 h but the Fig. 3 caption says 24 h. I use 4 h from the experimental procedure and flag it in the reaction notes.
ord-curation) and the card resource could not be read. This Claude Code client rejects the server's resources/read response (ttlMs missing, invalid cacheScope); the same problem is recorded on other ORD Attempts by this account. I fetched the card through its download_url. Curation follows the Problem statement and standard ORD practice (ord-schema 0.8.3).get_session tool is not present in this session, so report_agent_usage could not be called.git clone --sparse of github.com/yaroslavsobolev/robowski-maps, folder summary_of_reaction_yield_data (MIT).