Sherlock

Sherlock NMR performs computer-assisted structure elucidation of small organic molecules (molecular weight < 1500 Daltons) using one-dimensional (1D) and two-dimensional (2D) NMR spectral data.

Key Features:

• NMR data support: Accepts and analyzes one-dimensional (1D) and two-dimensional (2D) NMR spectra for structure elucidation.
• Spectral peak picking: Implements spectral peak picking to identify significant signals within NMR data.
• Structure constraints: Incorporates automatically generated and manually defined structural constraints to guide structure generation.
• Structure generation: Systematically generates possible molecular structures consistent with NMR data and imposed constraints.
• Solution ranking: Ranks generated candidate structures according to their likelihood based on the input data.

Scientific Applications:

• Small-molecule structure elucidation: Elucidates structures of small organic molecules (MW < 1500 Daltons) from NMR data.
• Complex and novel compound analysis: Assists in determining structures of complex or novel organic compounds by evaluating a wide range of structural possibilities.
• Improving assignment reliability: Enhances the reliability and traceability of NMR-based structural assignments through automated generation and ranking of candidates.

Methodology:

Performs spectral peak picking on 1D and 2D NMR data, integrates automatic and user-defined structural constraints, systematically generates candidate structures consistent with the data, and ranks these candidates by likelihood.