MolTrace
Evidence-first AI for regulated pharma & chemical R&D

Analytical evidence you can trace under audit.

MolTrace turns raw NMR and LC-MS data into verified structures, ICH-aligned regulatory deliverables, and optimized reactions — every result backed by calibrated confidence scores, citations, and a tamper-evident audit trail.

Request DemoSee how evidence works
SpectraCheck
Raw spectra → structure evidence
Regentry
Evidence → ICH action items
Repho
Constraints → optimized reactions
Report
Audit-ready dossier & human sign-off

Designed to support 21 CFR Part 11 · EU Annex 11 · ICH Q-Series · GxP / GAMP 5

Designed to support regulated R&D workflows

21 CFR Part 11EU Annex 11ICH Q-seriesGxPGAMP 5ALCOA+

Platform

Three modules. One unified platform.

Each module is purpose-built for scientific rigour, with transparent AI reasoning and mandatory human oversight at every decision point.

How SpectraCheck worksHow Regentry worksHow Repho works
Start Here

Spectroscopy Intelligence

Interpret raw FID files, elucidate molecular structures from 1H/13C/2D NMR, and annotate unknown compounds from LC-MS/MS. AI-assisted, human-verified.

Capabilities

  • 1D & 2D NMR interpretation (COSY, HSQC, HMBC)
  • LC-MS/MS fragmentation annotation
  • Unknown compound structure elucidation
  • Peak-to-structure mapping with confidence scores
  • Residual solvent & impurity detection
  • qNMR quantification designed to support USP <761>

Workflow

SpectraCheck → Regulatory Hub → Optimization → Report & Submit

MolTrace connects analytical evidence to regulatory action — then uses that action to guide better chemistry. One continuous workflow.

01
SpectraCheck
Generate analytical evidence from NMR, MS and LC-MS data.
02
Regulatory Hub
Analytical evidence converts automatically to ICH action items.
03
Optimization
Analytical evidence and Regulatory constraints guide Bayesian reaction optimization.
04
Report & Submit
Dossier formatted to support jurisdiction-specific submission. Human sign-off. Export.
Evidence-First AI · Human Review at Every Step

Evidence-First AI

Transparent reasoning.
Traceable decisions.

No black boxes. Every AI interpretation comes with confidence scores, supporting citations, identified contradictions, and a complete audit trail designed for GxP environments.

  • Confidence scoring
    Every interpretation returns a calibrated confidence score with uncertainty bounds.
  • Citation linking
    AI reasoning cites spectral databases, literature, and ICH guidelines automatically.
  • Contradiction flags
    Automatic detection when evidence conflicts — flagged for human review before sign-off.
  • Full audit trail
    Every decision timestamped, attributed, and exportable for regulatory inspection.

Structure Candidate #1

C12H16N2O3  MW 236.27

Requires Review
Overall Confidence87.3%

Evidence Breakdown

NMR Match92%
MS/MS Fit89%
LC-MS Family78%
Literature94%

Expected 13C peak at 142 ppm not observed in spectrum

Citations

SDBS Database Entry #12847

J. Org. Chem. 2023, 88, 4521–4539

Enterprise

Security and compliance controls designed for regulated industries.

Built for regulated industries. Your data stays yours, with the controls and audit trails required for GxP environments.

Role-Based Access
Granular permissions for analysts, reviewers, and administrators with project-level isolation.
Complete Audit Logs
Every action timestamped and attributed. Export audit packages for regulatory inspection.
End-to-End Encryption
Designed to encrypt data at rest (AES-256) and in transit. Customer-managed keys available for enterprise deployments.
Flexible Deployment
Cloud SaaS, VPC deployment, or on-premises installation for air-gapped environments.
Designed for SOC 2 Type II
Security controls designed to support a SOC 2 Type II audit and enterprise requirements.
Data Residency
Choose storage regions designed to support data residency requirements.

Example ROI Dashboard

See the impact you could measure.

Designed to track hours saved, reports generated, and automation ROI across your organisation. Figures below are illustrative sample data.

Illustrative — sample data

847
Hours saved this month
Sample data
156
Reports generated
Sample data
2,341
Manual steps automated
Sample data
94.2%
Model confidence
Sample data

FAQ

Frequently asked questions about MolTrace

What is MolTrace?

MolTrace is an AI-native scientific intelligence platform for academic, chemical and pharmaceutical R&D, spanning spectroscopy, regulatory and reaction work in three modules — SpectraCheck, Regentry and Repho. It links raw analytical data to decisions on one audit-ready evidence trail, so any number in a report traces back to the spectrum, recipe, citation and reviewer behind it.

What modules does MolTrace include?

Three, on one shared evidence stack: SpectraCheck for spectroscopy intelligence (NMR/MS structure elucidation from raw FID and LC-MS/MS), Regentry for regulatory intelligence (dossier drafting and impurity assessment designed to support ICH/FDA/EMA review), and Repho for multi-objective reaction optimization.

Who is MolTrace built for?

MolTrace is built for pharmaceutical and chemical R&D teams, regulatory affairs professionals, CRO and analytical labs, and academic researchers who need analytical claims they can defend under inspection.

Does MolTrace's AI make the analytical or regulatory decisions?

No. MolTrace is architected deterministic-first: regulated math and classifications come from a version-pinned rule engine, an auditable verifier is the sole arbiter of correctness, and AI is strictly advisory — it proposes and drafts, then a qualified human signs off. No regulatory document is released without explicit human review.

Is MolTrace 21 CFR Part 11 compliant?

MolTrace's controls — a tamper-evident HMAC-chained audit ledger, electronic signatures, and an immutable SHA-256-hashed raw-data vault — are designed to support 21 CFR Part 11 and GAMP 5. MolTrace does not claim the product is itself compliant or validated; full computerized-system validation, SOPs, and identity management remain the customer's responsibility.

Can I trace a MolTrace result back to the raw data?

Yes. MolTrace is evidence-first: every claim — a chemical shift, a peak integration, a candidate score — links back to a specific spectrum file, a processing-recipe hash, a literature citation, and the reviewer who released it, with raw vendor archives SHA-256-hashed in an immutable, write-once vault.

Ready to transform your analytical workflows?

See how MolTrace is designed to cut time-to-insight from days to minutes while maintaining the scientific rigor your work demands.

Request DemoSee the evidence trail

Request a demo · Built for regulated R&D · Designed to support SOC 2 readiness