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説明:

xdl2chemspeed is a software framework that translates literature-derived χDL procedures into execution-format programs for the Chemspeed automation platform. The workflow reads χDL files, uses an LLM-assisted mapping stage to generate an intermediate Chemspeed command CSV, and applies a deterministic downstream converter for CSV quoting, zone renaming, unit normalisation, reflux-temperature substitution, global loading scaling, and reagent-position table generation. A deterministic XML-parsing reference converter was implemented to test the χDL-to-CSV mapping independently of the LLM. For four Organic Syntheses procedures containing 47 χDL actions, the reference converter and LLM-assisted route produced byte-for-byte identical intermediate and final CSV files after downstream conversion. The reference route also writes row-level provenance sidecars that link each generated row to the source χDL step, source parameter, normalized value, conversion rule, software version, and file hashes, while preserving the Chemspeed execution CSV schema. An expert fidelity audit assigned 44 actions as correctly expanded and 3 as intentionally omitted because the current Chemspeed execution format has no corresponding field, with no action-level mistranslations. Ten independent runs with remote and local language models gave byte-for-byte identical final execution files after deterministic post-processing. The generated program for the benzylation of 3,4-dimethoxyphenol was executed on a Chemspeed SWING workstation without manual CSV correction, affording 4-benzyloxy-1,2-dimethoxybenzene in 84.4% isolated yield at 2.65 mmol scale. The framework provides an auditable bridge between structured synthesis procedures and commercial laboratory automation hardware.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: Chemical synthesis automation, Machine-readable synthesis procedures, Chemical Description Language, Large language models, Chemspeed automation

刊行年月日: 2026-08-17

出版者: Royal Society of Chemistry (RSC)

掲載誌:

• Digital Discovery (ISSN: 2635098X)

研究助成金:

• Support for Pioneering Research Initiated by the Next Generation JPMJSP2119
• Japan Society for the Promotion of Science JP23H03810
• Japan Society for the Promotion of Science JP23K18500
• New Energy and Industrial Technology Development Organization Develop Common Platforms Supporting the Widespread
• Exploratory Research for Advanced Technology JPMJER1903
• Hokkaido University

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1039/d6dd00301j

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更新時刻: 2026-09-03 20:51:21 +0900

MDRでの公開時刻: 2026-09-04 10:23:42 +0900