Development project

NMR Analyst

A desktop application for viewing, organising and interpreting NMR data, being developed from a practising chemist’s perspective.

Work in progress

NMR Analyst is a desktop application for structure-assisted NMR interpretation, bringing proposed structures, experimental spectra and analysis together within a single project workspace.

The current development version supports processed Bruker 1D proton data, structure import, peak picking, apparent multiplet grouping and editable integration. Development is ongoing, with broader 1D/2D analysis and additional data formats planned.

Current development

NMR Analyst application interface — Processed ¹H NMR spectrum in the current analysis workspace. BMRB entry bmse000260.

NMR Analyst project workspace — Imported proposed structure with atom numbering and project information.

Example spectra are shown using publicly available BMRB data. Accession numbers are given in the individual screenshot captions.

Working now

Import of processed Bruker 1D proton spectra
MOL/SDF proposed-structure import and display
Peak picking, apparent multiplet grouping and J calculation
Editable integration with proton referencing
Manual peak, solvent and impurity handling
Broad-signal detection and handling
Multiple projects, save/reload and drag-and-drop
Autosave, crash recovery and workspace restoration

In development

More robust real-data and region-based peak detection
Manual multiplet definition and editing
Manual ppm re-referencing and global spectrum shifting
Fuller 13C support
Structure assignments and editable atom numbering
2D NMR display and interpretation
Additional vendor and data-format support
Standalone Windows and Linux releases

Not released yet

NMR Analyst is currently development software and is not yet available for download. Features, interface and scope may change considerably as the project develops.