About MID The Molecule Identifier

Empowering researchers and laboratory professionals to decode molecular structures with accuracy, efficiency, and confidence.

How the Tool Works

MID is a fully theoretical platform designed for spectral interpretation and spectra prediction across multiple analytical techniques, including ¹H and ¹³C NMR, infrared spectroscopy, and mass spectrometry, with support for additional techniques under active development.

The core of MID relies on advanced mathematical representations of molecular environments. Experimental spectral signals are translated into molecular graphs that encode the local atomic environment of each signal. These graphs are then compared against a large, carefully curated database generated using high-precision quantum chemical calculations.

For spectral interpretation, MID identifies the most probable molecular environments responsible for each experimental peak. For spectral prediction, the tool reconstructs expected spectra by identifying molecules with similar electronic and structural properties and computing their corresponding spectral features.

This approach enables both signal-level interpretation and molecule-level reconstruction, bridging the gap between raw experimental data and chemically meaningful structural insight.

Why MID Exists

Interpreting molecular spectra is a complex and time-consuming task that often requires extensive expertise and manual cross-referencing between different analytical techniques. This process can be error-prone, difficult to reproduce, and inefficient when working with large datasets or unknown compounds.

MID was created to address these challenges by providing a unified, automated framework for molecular characterization. By combining theoretical chemistry, data-driven algorithms, and spectroscopic knowledge, MID helps researchers accelerate structure elucidation, reduce ambiguity in spectral assignments, and improve reproducibility across experiments.

The platform is designed to support both experienced spectroscopists and non-specialists, allowing users to focus on scientific discovery rather than manual spectral interpretation.

Our Team

MID is currently being developed by a multidisciplinary team of theoretical and computational chemists and physicists, together with researchers who have extensive experience in experimental molecular structure elucidation using a wide range of spectroscopic techniques.

The full team will be presented here once the beta phase is completed and the definitive version of the web service is officially launched.

If you would like to get in touch with us, please use the contact form. We welcome questions, suggestions, and potential collaboration inquiries, and we will get back to you as soon as possible.

Beta Version and Access

MID is currently in active development and is available as a beta version. During this phase, access to the platform is limited to registered users and invited testers to ensure stability, accuracy, and continuous improvement.

Researchers and laboratory professionals interested in testing MID are welcome to request beta access. Beta testers are granted free use of the platform in exchange for providing structured feedback through bimonthly usage reports. These reports are essential for refining the algorithms, improving usability, and expanding the tool’s capabilities.

If you are interested in participating in the beta program or would like more information, please contact us directly through the provided communication channels.