The Spin Simulator module allows you to simulate NMR spectra of compounds, based on user-defined spin systems and reference spectra. These simulations provide chemically rational starting points for generating new compound signatures using Compound Builder.
- Spectrum Overlays
Overlay spectra from any compatible source and create a
simulation to fit your empirical data.
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Intuitive Display
See the contributions of individual components (blue) and
the complete model (red), updated live as you fit the source
data.
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Graphical Controls
Use graphical controls to adjust chemical shifts, coupling
constants, linewidths and peak heights, and see your simulation
update in real time.
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Advanced Simulation 1
First order simulations, based on uncoupled splits, allow
simulating a variety of complex lineshapes.
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Advanced Simulation 2
Higher order simulations, based on coupled splits, allow
simulating complex coupling effects like strong coupling
("tenting").