NMR spectra and related classes
[Nuclear Magnetic Resonance Spectroscopy]
Classes | |
| class | BALL::CreateSpectrumProcessor |
| class | BALL::Experiment< PeakListType > |
| class | BALL::SimpleExperiment1D |
| class | BALL::Peak< PositionType > |
| class | BALL::PeakList< PT > |
| class | BALL::Spectrum< DataT, PeakT, PositionT > |
Functions | |
| BALL_EXPORT const RegularData1D & | BALL::operator<< (RegularData1D &data, const PeakList1D &peak_list) |
|
| |
| typedef Spectrum < RegularData1D, Peak1D > | BALL::Spectrum1D |
| One-dimensional spectrum. | |
| typedef Spectrum < RegularData2D, Peak2D > | BALL::Spectrum2D |
| Two-dimensional spectrum. | |
| typedef Spectrum < RegularData3D, Peak3D > | BALL::Spectrum3D |
| Three-dimensional spectrum. | |
Typedef Documentation
| typedef Spectrum<RegularData1D, Peak1D> BALL::Spectrum1D |
| typedef Spectrum<RegularData2D, Peak2D> BALL::Spectrum2D |
Two-dimensional spectrum.
Definition at line 324 of file spectrum.h.
| typedef Spectrum<RegularData3D, Peak3D> BALL::Spectrum3D |
Three-dimensional spectrum.
Definition at line 327 of file spectrum.h.
Function Documentation
| BALL_EXPORT const RegularData1D& BALL::operator<< | ( | RegularData1D & | data, | |
| const PeakList1D & | peak_list | |||
| ) |
Create a simulated spectrum from a peak list. Using this operator, a peak list is converted to a gridded representation of the spectrum. The spectrum synthesis is based upon the assumption of a Lorentzian line shape. Peak width, position, and height are taken from each individual peak of the peak list. Each point in the RegularData1D array is assigned the sum of all Lorentzians centered at the peak positions:
![\[ S(\delta) = \sum_{i} \frac{h_i}{w_i (\delta_i-\delta)^2} \]](../../form_69.png)
where 
is the shift coordinate and each peak is defined by its position 
, intensity 
, and width 
.
