ChemisTwin™: How to Verify Liquids for NMR for SYNTHIA® Users 

When planning a synthesis route in SYNTHIA®, the next critical step is often the verification of your intermediates or final products before moving to analytical techniques like NMR. Ensuring your sample is what you expect—pure, correctly identified, and ready for NMR—saves time, resources, and prevents costly errors. This is where ChemisTwin™, the digital reference material platform from Sigma-Aldrich, becomes an essential companion for SYNTHIA® users.

What is ChemisTwin™?

ChemisTwin™ is a cloud-based portal that provides access to a vast and growing spectral library of digital Reference Materials (dRMs) for NMR (and IR) spectroscopy. These dRMs are rigorously created from high-quality, certified reference materials, ensuring traceability and accuracy. With ChemisTwin™, you can upload your own NMR or IR measurement data and instantly compare it against expertly curated reference spectra. The platform uses advanced algorithms to match your spectrum, assign resonances, and provide a “match factor” indicating how closely your sample matches the reference data—giving you confidence before you proceed to further analysis or scale-up.

 

How to Use ChemisTwin™ for NMR Verification

  • Prepare and Measure Your Sample: After synthesizing your compound as planned in SYNTHIA®, prepare & measure your sample in NMR as usual.
  • Upload Data to ChemisTwin™: Drag and drop your raw NMR data file into the ChemisTwin™ portal. You can either use the verification workflow (best choice if you know your target structures) or the identification workflow (if you’re unsure or want to screen our entire spectral library for possible matches).
  • Get Instant Results: The portal compares your spectrum against its dRM database. For verification, it assigns all resonances and calculates a match factor—above 93% is considered a “satisfactory” match. For identification, it screens the entire library and proposes the best matches, this could help you to also find structurally related compounds if your sample is an impurity or byproduct.
  • Review and Report: Download or share the comprehensive report generated by ChemisTwin™, which includes assignment details, match confidence, and traceability information. This documentation is invaluable for lab records, regulatory compliance, or publication.

 

Why SYNTHIA® Users Should Use ChemisTwin™ Before NMR

  • Confidence in Sample Identity: Avoid running NMR on the wrong or impure sample—ChemisTwin™’s match factor and resonance assignment provide clear go/no-go guidance.
  • Save Time and Resources: Instantly verify your sample without the need to record your own reference spectra or search literature.
  • Traceability and Compliance: Each digital reference is directly linked to a physical standard, ensuring trust and full traceability for regulated environments.
  • Seamless Workflow: ChemisTwin™ is designed for routine and complex NMR analyses, making it the perfect verification step after SYNTHIA® route planning and before NMR or further synthetic steps.

Ready to add digital verification to your workflow?

Explore ChemisTwin™ and the world of digital reference materials

Sigma-Aldrich ChemisTwin™ Platfom