Read Route -> Check Incompatibilities -> Pull Thermal Data -> Flag Hazards -> Draft Checklist -> Route to Safety Lead

Process Safety Route Pre-Screen

The Process Safety Route Pre-Screen reads a proposed route or recipe and flags reactive-hazard red flags such as incompatible pairs, exotherm risk, and gas evolution, using incompatibility references and past thermal data. It drafts a pre-experiment hazard checklist with the reason behind each flag. It reads references, it does not replace lab testing, and your safety lead approves before any experiment runs.

The Problem

The incompatibility nobody caught until the flask heated up.

A process chemist writes up a three-step route for a scale-up next week. Step two mixes a strong oxidizer with a solvent that can form peroxides, and step three quenches a metal hydride with water on a reaction that evolves gas. None of this is hidden, it is all in the references, but the pre-experiment review is a busy Friday afternoon and the reviewer is reading from memory. The first sign of trouble is a pressure spike on the pilot line.

What Changes

Catch the incompatible pair before the flask heats up.

The agent checks every reagent pair in the route against incompatibility references and pulls past thermal data for the same chemistry, then flags exotherm, gas-evolution, and incompatible-pair risks with the reason behind each one. It drafts the pre-experiment checklist so the review starts from a written list instead of memory. The reading and cross-referencing happen before the flask heats up.

Humans stay in control: the agent flags and drafts, your safety lead reviews every flag and approves the checklist. The agent never clears an experiment or replaces lab testing.

HOW THE AGENT WORKS

TRIGGERLLMAPIDECISIONACTIONWAIT

TRIGGERNew route submitted in ELNA proposed route or recipe is submitted for scale-up or a new experiment.

APIRead route and materialsReagents, quantities, and order of addition are extracted.

APICheck incompatibility referencesEach reagent pair is checked against reactivity references.

APIPull past thermal dataCalorimetry and screening reports for similar chemistry are loaded.

LLMIdentify reactive-hazard flagsExotherm, gas-evolution, and incompatible-pair risks are flagged with reasons.

DECISIONAny high-severity flag?

LLMDraft pre-experiment checklistA safety checklist is drafted from the flags and the references.

ACTIONNotify safety leadThe flags and checklist go to the safety lead to approve.

The agent does not run the reaction or clear the experiment. Your safety lead does. The agent removes the from-memory reference check and drafts the hazard checklist to review.

HOW TO BUILD IT

Three levels of depth. Pick the one that matches where you are.

For the ops person who needs to understand what's involved and brief their team.

Proposed RouteRecipe or bill of materials

The AgentWorkflow engine + LLM

Safety LeadApproves the checklist

WHAT YOUR TEAM PROVIDES ONCE

ELN or route store - the proposed synthesis to screen
Incompatibility references - reactive pair and reactivity data
Past thermal reports - calorimetry and screening history
Hazard flags with reasons - the specific red flags found
Drafted pre-experiment checklist - safety steps for the lead to approve

What happens day-to-day: a chemist submits a route, the agent checks each reagent pair against incompatibility references and past thermal data, flags exotherm, gas-evolution, and incompatible-pair risks with the reason, and drafts a pre-experiment safety checklist. Your safety lead reviews the flags, adds lab judgment, and approves before any experiment runs.

For the IT person or technical lead who needs to scope the integration.

INQUIRY SOURCES

ELN route submission

Scale-up request form

Safety review queue

WORKFLOW ENGINE (N8N)

Watch the ELN for new routes

Read the route and bill of materials

Query incompatibility and reactivity references

Pull past thermal screening reports

Identify reactive-hazard flags with reasons

Separate high-severity flags from advisories

Draft the checklist and notify the safety lead

CONNECTS TO

ELN or route store (Benchling / IDBS / Signals Notebook)Read: route, reagents, quantities. Write: none

Reactivity references (Bretherick / PubChem / CAMEO Chemicals)Read: incompatibility and reactivity data. Write: none

Thermal report store (SharePoint / document store)Read: calorimetry and screening reports. Write: none

Notification channel (Slack / Teams / Outlook)Read: none. Write: hazard flags, drafted checklist

WITHOUT PMS API

Without an API, the agent works from an exported route sheet and saved reference tables. It screens from the file and drafts the checklist as a document, and a person attaches past calorimetry reports and routes it to the safety lead by hand.

WITH PMS API

When the ELN and reference sources expose an API, the agent reads the route and matching thermal history on submission, screens against live reactivity data, and posts the flags and draft checklist to the safety channel. Best experience.

For the person who wants to build this agent step by step. Each node below maps to an n8n workflow node.

TRIGGERNode 1

Trigger - watch for new routes

Webhook or poll on ELN route submission tagged for scale-up or a new experiment.

Output: Route id and contents

APINode 2

Route Read - parse the recipe

Extract reagents, quantities, order of addition, and process steps from the route or bill of materials.

Output: Structured step and reagent list

APINode 3

Reference Lookup - pull reactivity data

Query incompatibility references for each reagent pair and pull past thermal reports for the same or similar chemistry.

Output: Reactivity data and thermal history

LLMNode 4

LLM - flag reactive hazards

Pass the steps, reagent pairs, and thermal history. Ask for hazard flags with type, reagents, reason, and severity, plus suggested checklist items.

Output: Hazard flags and checklist items

You are pre-screening a proposed synthetic route for reactive hazards. Base every flag on the references and thermal data provided. Do not clear the route.

Route steps and reagents:
{route_steps}

Reactivity and incompatibility data:
{reactivity_data}

Past thermal screening:
{thermal_history}

List each hazard with a type, the reagents involved, the reason, and a severity of high, medium, or low. Suggest pre-experiment checklist items. Respond ONLY with valid JSON. No explanation.

INPUT

A three-step route mixing sodium hypochlorite with diisopropyl ether in step two, and an aqueous quench of a metal hydride in step three, with calorimetry showing an onset near 60 C.

OUTPUT

{"flags":[{"type":"incompatible_pair","reagents":["sodium hypochlorite","diisopropyl ether"],"reason":"Strong oxidizer with a peroxide-forming ether","severity":"high"},{"type":"gas_evolution","step":3,"reason":"Aqueous quench of residual metal hydride can release hydrogen","severity":"medium"}],"checklist_items":["Confirm peroxide test on ether stock before use","Add pressure relief and inert purge to step 3","Compare calorimetry onset near 60 C to the process maximum"]}

DECISIONNode 5

Decision - route by severity

Any high-severity flag holds the route for mandatory safety review. Advisories attach to the draft checklist.

Output: Route held or advisory-only

ACTIONNode 6

Action - draft checklist and notify

Assemble the pre-experiment checklist and post it with the flags to the safety lead. No experiment is cleared by the agent.

Output: Draft checklist and safety notification

MVP vs Advanced — Where To Start

MVP — START HERE

Start with one lab's routes and top reagents
Load a static incompatibility table
Attach past calorimetry as reference files
Run the hazard-flag LLM node
Post flags and a draft checklist to a channel
Safety lead approves every checklist

ADVANCED — ADD LATER

=+ Connect the ELN API on route submission
=+ Match thermal reports by reaction class
=+ Add order-of-addition and solvent checks
=+ Escalate high-severity flags to a review gate
=+ Record references and reports behind each flag
=+ Track recurring flags across routes

Full Video Walkthrough Coming Soon

Watch the agent screen a proposed route and draft the pre-experiment safety checklist.

Everything on this page is free to learn.

When you're ready to build — do it yourself or bring us in.

Book a call to scope this

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Frequently asked questions

Process Safety Route Pre-Screen is an AI agent that flags reactive-hazard red flags and drafts the pre-experiment safety checklist.

The incompatibility nobody caught until the flask heated up. The Process Safety Route Pre-Screen addresses this: flags reactive-hazard red flags and drafts the pre-experiment safety checklist.

No. Your team stays in control. The agent does not run the reaction or clear the experiment. Your safety lead does. The agent removes the from-memory reference check and drafts the hazard checklist to review.

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