InterSpin

InterSpin provides integrated computational tools to improve signal assignment and molecular characterization in low- and high-field Nuclear Magnetic Resonance (NMR) datasets.

Key Features:

• Sensitivity improvement (spectral integration): Enhances signal-to-noise ratio by integrating spectra to facilitate detection of weak signals.
• Peaks separation (non-negative sparse coding): Separates overlapping peaks using non-negative sparse coding to clarify spectral components.
• SpinLIMS database of standard spectra: Stores standard spectra for a wide range of molecules in both solid and solution states and supports searches under varied experimental conditions.
• SpinMacro (macromolecular assignment): Assigns macromolecules in natural mixtures by analyzing solid-state ^13C peaks and dimethyl sulfoxide-dissolved ^1H-^13C correlation peaks.
• InterAnalysis (small-molecule assignment): Integrates ^1H-^13C correlation peaks with ^1H-*J* correlation peaks for small molecules dissolved in D2O or deuterated methanol to narrow candidate metabolites.
• Database interoperability (SpinLIMS client software): Provides client software to share and reuse NMR data across platforms and enable cross-dataset searches.

Scientific Applications:

• Solid-state and benchtop low-field NMR: Addresses broad and complex spectra typical of solid-state and benchtop instruments.
• Molecular assignment in complex mixtures: Supports assignment workflows for samples containing small molecules and macromolecules.
• Metabolite identification: Narrows metabolite candidates from ^1H-^13C and ^1H-*J* correlation data in D2O or deuterated methanol solutions.
• Applied sciences: Enables precise molecular characterization in food science, materials science, and environmental studies.

Methodology:

Computational methods explicitly include spectral integration for sensitivity improvement, non-negative sparse coding for peak separation, storage and searchable indexing of spectra in SpinLIMS, analysis of solid-state ^13C and dimethyl sulfoxide-dissolved ^1H-^13C correlation peaks (SpinMacro), integration of ^1H-^13C with ^1H-*J* correlation peaks for small molecules (InterAnalysis), and client software-mediated data sharing.