jacs-supplementary

Supporting Information (jacs-supplementary)

When to trigger

• The main text is set and the SI must be assembled
• A reviewer could ask "where is the procedure / spectrum / CIF?"
• You are unsure what belongs in the SI vs the main text
• Crystal structures need depositing before submission

What the SI must contain

The SI is where JACS rigor is verified. It should let an independent chemist

reproduce every result and confirm every structure.

General experimental

• [ ] Materials and sources; drying/purification of solvents and reagents
• [ ] Inert-atmosphere / glovebox conditions where relevant
• [ ] Instruments and conditions (NMR field/solvent reference, HRMS mode, IR mode, diffractometer, etc.)
• [ ] Safety/hazard notes for dangerous reagents or procedures

Per-compound (for every new compound)

• [ ] Full procedure — scale, equivalents, temperature, time, workup, purification; isolated yield
• [ ] Characterization block — ¹H, ¹³C{¹H} (+ heteronuclear as needed), HRMS (calcd/found), IR, mp/[α]D/UV-vis as appropriate
• [ ] Purity — EA (calcd vs found) or HPLC/GC trace
• [ ] Stereochemistry — chiral HPLC/GC/SFC traces (racemate + sample), dr determination
• [ ] Copies of key spectra — ¹H and ¹³C (and diagnostic 2D/heteronuclear) for each new compound, legible, labeled with compound number

Crystallography

• [ ] CIF deposited with CCDC; CCDC number cited in SI and text
• [ ] Crystal data and refinement table; checkCIF/PLATON report addressed
• [ ] Note disorder/restraints and how handled

Catalysis / mechanism support

• [ ] Control-experiment procedures and results
• [ ] Kinetics data, rate laws, KIE, labeling experiments with raw traces
• [ ] Computational details + optimized coordinates (xyz) and energies, if used

Data and code

• [ ] Data availability statement consistent with main text
• [ ] Raw-data location (FIDs, chromatograms, diffraction frames) if archived/deposited
• [ ] Computational input/output or scripts where appropriate

Main text vs SI

| Goes in main text | Goes in SI |

|-------------------|-----------|

| The headline result, key scheme/figure | Full step-by-step procedures |

| Representative scope / mechanism figure | Complete characterization data per compound |

| One or two diagnostic spectra (if essential) | Copies of all spectra |

| Crystal-structure figure + CCDC # | Full crystal/refinement tables, checkCIF |

Checklist

• [ ] Every new compound has a procedure + characterization + spectra copies
• [ ] Every compound number in the SI matches the main text
• [ ] All CIFs deposited; CCDC numbers present and correct
• [ ] checkCIF alerts resolved or justified in the SI
• [ ] Chiral/purity traces included for stereochemical/purity claims
• [ ] Computational coordinates and details included if computation is used
• [ ] SI is paginated, with a table of contents, and self-consistent with the text

Anti-patterns

• "Characterization data available on request" — must be in the SI
• Spectra copies missing or illegible for some compounds
• CIF not deposited; CCDC number a placeholder
• SI compound numbering diverging from the main text
• Procedures missing scale/equivalents so yields can't be reproduced
• Computational claims with no coordinates

Operating pass for Journal of the American Chemical Society

Treat this skill as an executable review pass, not a prose hint. First lock the chemical novelty, characterization chain, controls, and scope or mechanism evidence; then judge whether the current manuscript answers the venue's real reader: chemistry reviewers who expect a molecule/material/reaction claim to be supported by rigorous characterization and mechanistic insight.

• Do the pass: Return a claim-evidence-risk ledger rather than a prose-only diagnosis; every recommendation must point to a manuscript location or missing artifact.
• Return a ledger: give claim / evidence / risk / manuscript location rows, so the next agent can edit rather than rediscover the issue.
• Sibling guard: compare against ACS Central Science for broad conceptual reach, Angewandte for communication style, specialized ACS journals for narrower chemistry; if a sibling owns the contribution, recommend re-routing before polishing format.
• Stop condition: do not give submission-ready advice until the pack's resources/official-source-map.md has been checked for volatile rules and the manuscript has one concrete fix for the largest venue-specific risk.

Output format

【Compounds in SI】N; procedures complete [ ] / missing [...]
【Spectra copies】complete? Y/N — missing: [...]
【Purity/chiral traces】present? Y/N
【CCDC #】[...]; checkCIF addressed? Y/N
【Computation】coords + details included? Y/N / NA
【SI ↔ text consistency】Y/N
【Next】jacs-writing-style → jacs-submission

Related resources

• [../jacs-submission/templates/checklist.md](../jacs-submission/templates/checklist.md) — pre-submission self-check
• [../../resources/external_tools.md](../../resources/external_tools.md) — CCDC deposition, checkCIF/PLATON, NMR/computation tools