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Process chemistry · Hard

Reaction-calorimetry safety assessment

Convert calibration pulses, blank dosing experiments, and reaction heat-flow traces into auditable run metrics, replicate summaries, and protocol-level scale-up decisions.

From raw traces to an auditable decision

Every screening outcome must remain traceable to calibration, corrections, and protocol-level evidence.

Input 01Electrical pulsesheat-flow sensitivity
Input 02Blank dosingnon-reaction heat
Input 03Reaction runstime + feed + events
01Calibratepulse-derived sensitivity
02Correctbaseline + blank
03Summarizeruns + replicates
04Screendeclared criteria
ΔTadMTSRaccumulationpost-feed heatheat recovery

Derived metrics remain linked to the corrected trace and source protocol.

3 stagescalibration, correction, assessment
6 CSVstraceable tabular outputs
3 plotsheat flow and safety summaries
1 reportmethods and screening rationale

Workflow

  1. Establish calibration

    Derive heat-flow sensitivity from electrical pulses and quantify blank dosing heat.

  2. Correct the time series

    Apply baseline and blank corrections while retaining run, protocol, time, feed, and event provenance.

  3. Derive thermal metrics

    Integrate released heat and calculate reaction enthalpy, adiabatic rise, accumulation, MTSR, post-feed heat, and recovery.

  4. Screen by protocol

    Summarize replicates and map each decision and reason back to declared configuration criteria.

Artifact contract

analysis.pycalibration + blank CSVsprocessed time seriesrun thermal metricsprotocol safety summaryscale-up decision table3 diagnostic plotsreaction_calorimetry_report.md