Dataset for: PACE-SIMS: Checkpoint-Gated Autonomous SIMS Characterization with AI-Agent Data Quality Control.

PACE-SIMS blind-study dataset Measurement data, quality-control record, sealed ground truth and run documentation for "PACE-SIMS: Checkpoint-Gated Autonomous SIMS Characterization with AI-Agent Data Quality Control" (Digital Discovery, DOI: TBD). Code repository: TBD (Zenodo: TBD). Layout: profiles/ (35 calibrated depth profiles incl. invalidated acquisitions), summary/ (per-sample results and composition calibration), qc/ (per-measurement QC log, replay input for the code repo), calibration/ (AFM crater-depth profiles and XRR reflectivity curves), sealed_truth/ (Envelopes C and M, pre-registered predictions and outcomes), acquisition/ (species lists, QC policy), metadata/ (per-measurement sidecars), docs/ (full run transcript PDF, phase index, Video S1). The blind structure is preserved: measurement files carry blind labels S1-S4; the mapping to deposition conditions lives only in sealed_truth/. All columns defined in DATA_DICTIONARY.md. License: CC-BY 4.0. Raw 4D datasets (vendor format, ~GB/measurement) are available from the corresponding author on reasonable request; every quantitative claim in the paper flows through the reduced data deposited here. How this record is organised Zenodo stores a flat file list, so the folder tree lives inside PACE-SIMS_data.zip. Unpack it to get: profiles/calibrated/ 35 depth profiles, one per measurement of the session profiles/raw_scan_indexed/ 24 main measurements, scan-indexed, pre-calibration summary/ per-sample and per-measurement results, composition calibration qc/ qc_log.csv (35 rows) and the flagged-event index calibration/ AFM crater profiles (afm_raw/), XRR curves (xrr/), derived rates sealed_truth/ Envelopes C and M, pre-registered predictions and outcomes acquisition/ tracked species lists and the quality-control policy metadata/ experiment-state store and position registry docs/ run transcript and phase index README.md, DATA_DICTIONARY.md and SI_1_full_transcript.pdf are also attached to this record as separate files so they can be read without downloading the archive, and Video_S1.mp4 is attached separately because of its size. Both copies of each duplicated file are identical.