NMR spectra and related classes
[Nuclear Magnetic Resonance Spectroscopy]


Classes

class  BALL::AssignShiftProcessor
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
< RegularData1D, Peak2D > 		BALL::Spectrum2D
 

Two-dimensional spectrum.


typedef Spectrum
< RegularData1D, Peak3D > 		BALL::Spectrum3D
 

Three-dimensional spectrum.


Typedef Documentation

typedef Spectrum<RegularData1D, Peak1D> BALL::Spectrum1D

One-dimensional spectrum.

Convenience typedefs

typedef Spectrum<RegularData1D, Peak2D> BALL::Spectrum2D

Two-dimensional spectrum.

typedef Spectrum<RegularData1D, Peak3D> BALL::Spectrum3D

Three-dimensional spectrum.

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:

\[ S(\delta) = \sum_{i} \frac{h_i}{w_i (\delta_i-\delta)^2} \]

where $\delta$ is the shift coordinate and each peak is defined by its position $\delta_i$, intensity $h_i$, and width $w_i$.