MolTrace
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Trusted by 50+ pharmaceutical R&D teams

The Unified Intelligence Platform for Chemical and Pharmaceutical R&D.

Accelerate discovery from raw spectral data to compliant, optimized reactions with MolTrace's hybrid native AI architecture.

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94%
Structure elucidation accuracy
12x
Faster than manual analysis
500+
Regulatory submissions supported
99.9%
Uptime SLA

Trusted by 50+ pharmaceutical R&D teams worldwide

Novartis InstitutesGSK R&DAstraZenecaMerck KGaAPfizer GlobalRoche PharmaBayer AGSanofi Research

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.

Most Popular

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 with USP <761> compliance

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
Jurisdiction-ready dossier generated. 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

Enterprise-grade security and compliance.

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
Data encrypted at rest (AES-256) and in transit. Customer-managed keys for enterprise.
Flexible Deployment
Cloud SaaS, VPC deployment, or on-premises installation for air-gapped environments.
SOC 2 Type II
Annual third-party audits verify our security controls meet enterprise requirements.
Data Residency
Choose storage regions to comply with data sovereignty requirements. EU and US regions.

ROI Dashboard

Measure the impact.

Track hours saved, reports generated, and automation ROI across your organisation in real time.

847
Hours saved this month
+23% vs last month
156
Reports generated
Avg. 12 min generation
2,341
Manual steps automated
Peak picking, correction
94.2%
Model confidence
Calibration accuracy

Testimonials

Trusted by scientists who demand rigour.

“MolTrace cut our impurity characterisation time from four days to six hours. The ICH M7 CPCA output is the first tool I've trusted enough to use directly in a regulatory submission.”

Dr. Sarah Chen
Principal Analytical Scientist
Global Pharma R&D

“The Bayesian optimization module found reaction conditions our team had missed after three months of manual screening. The yield improved by 22 percentage points in 18 experiments.”

Prof. Marcus Reiter
Head of Process Chemistry
European Chemical Institute

“Having NMR structure elucidation, regulatory threshold checking, and reaction optimization in one platform with one audit trail is the workflow we've needed for a decade.”

Dr. Priya Nair
VP Regulatory Affairs
Specialty Pharma Co.

Ready to transform your analytical workflows?

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

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No credit card required · 14-day free trial · SOC 2 Type II