Python SDK

Python is the primary automation language for many MolTrace users, so every example on this page must be complete, runnable, and verified against the sandbox API before customer release.

Installation

pip install moltrace

Authentication

from moltrace import MolTrace

client = MolTrace(api_key="mt_sk_live_YOUR_KEY")

For production scripts, prefer environment-based configuration:

from moltrace import MolTrace

client = MolTrace()  # reads MOLTRACE_API_KEY

Analyse a spectrum

analysis = client.analyses.create(
    fid_path="./data/batch_001/fid",
    acqus_path="./data/batch_001/acqus",
    nucleus="1H",
    instrument="bruker",
)

result = client.analyses.wait(analysis.id, timeout=120)

print(f"Confidence: {result.confidence}%")
print(f"Peaks detected: {len(result.peaks)}")
print(f"Impurities: {len([p for p in result.peaks if p.category == 'impurity'])}")

Download a regulatory report

client.reports.download(
    analysis_id=result.id,
    format="pdf",
    jurisdiction="FDA",  # FDA, EMA, PMDA, or Health Canada after verification
    output_path="./reports/batch_001_report.pdf",
)

print("Report saved.")

Examples to add before release

• Upload and process one Bruker FID.
• Poll an analysis until complete.
• Retrieve the peak table.
• Download a report.
• Batch upload a directory of spectra with retry handling.

Common errors

Error	Likely cause	Fix
Unauthorized	Missing or invalid API key.	Rotate the key and verify MOLTRACE_API_KEY.
ValidationError	Missing acqus file or invalid enum.	Upload complete instrument metadata and use documented enum values.
RateLimitExceeded	Too many concurrent uploads.	Reduce parallel jobs or request a higher limit.