# A software framework for translating literature-derived χDL procedures into execution-format programs on the Chemspeed automation platform

https://mdr.nims.go.jp/datasets/3093d8b0-a06a-4db0-aeff-d25e6020b851

## File

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## Id

3093d8b0-a06a-4db0-aeff-d25e6020b851

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-09-01T08:48:56.445330Z

## Updated at

2026-09-03T11:51:21.579807Z

## Published at

2026-09-04T01:23:42.625515Z

## Doi



## First published url

https://doi.org/10.1039/d6dd00301j

## Date published

2026-08-17

## Recorded date published



## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: A software framework for translating literature-derived χDL procedures into
    execution-format programs on the Chemspeed automation platform
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: und

## Creator

- name: Yuuya Nagata
  role: author
  orcid: https://orcid.org/0000-0001-5926-5845
- name: Kojiro Machi
  role: author
- name: Seiji Akiyama
  role: author
- name: Masaharu Yoshioka
  role: author
  orcid: https://orcid.org/0000-0002-2096-1218

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

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## Keyword

- subject: Chemical synthesis automation
  schema: not_defined
- subject: Machine-readable synthesis procedures
  schema: not_defined
- subject: Chemical Description Language
  schema: not_defined
- subject: Large language models
  schema: not_defined
- subject: Chemspeed automation
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

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## Journal

- title: Digital Discovery
  issn: 2635098X

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## Funding

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

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## Fileset

- id: 19394299-dbea-4317-bc99-41a480b3b5e4
  filename: d6dd00301j.pdf
  content_type: application/pdf
  size: 742460
  md5: 2bb94d59d4b49e1a3ad4f782bb8bbb1c

## Thumbnail

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filename: d6dd00301j.pdf