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NMR spectra and related classes
[Nuclear Magnetic Resonance Spectroscopy]


Classes

class  AssignShiftProcessor
 Set a property called chemical_shift. More...
class  CreateSpectrumProcessor
 Processor creates peaklist_. More...
class  Experiment< PeakListType >
 Class describing a certain type of NMR experiment. More...
class  SimpleExperiment1D
 Simple 1D NMR experiment class. More...
class  Peak< PositionType >
 Generic Peak Class. More...
class  PeakList< PT >
 A generic peak list for spectra of arbitrary dimension. More...
class  Spectrum< DataT, PeakT, PositionT >
 A generic NMR spectrum class. More...

Convenience typedefs

typedef Experiment< PeakList1D > Experiment1D
 1D NMR experiment
typedef Experiment< PeakList3D > Experiment3D
 3D NMR experiment

Convenience typedefs

typedef Peak< float > Peak1D
typedef Peak< Vector2 > Peak2D
typedef Peak< Vector3 > Peak3D

Standard typedefs

typedef PeakList< Peak< float > > PeakList1D
 1D peak list
typedef PeakList< Peak< Vector2 > > PeakList2D
 2D peak list
typedef PeakList< Peak< Vector3 > > PeakList3D
 3D peak list

[NOHEADER]

typedef Spectrum< RegularData1D,
Peak1D > 		Spectrum1D
 One-dimensional spectrum.
typedef Spectrum< RegularData1D,
Peak2D > 		Spectrum2D
 Two-dimensional spectrum.
typedef Spectrum< RegularData1D,
Peak3D > 		Spectrum3D
 Three-dimensional spectrum.

Functions

BALL_EXPORT const RegularData1D & operator<< (RegularData1D &data, const PeakList1D &peak_list) throw ()
 Create a simulated spectrum from a peak list.

Typedef Documentation

typedef Spectrum<RegularData1D, Peak1D> Spectrum1D
 

One-dimensional spectrum.

Function Documentation

BALL_EXPORT const RegularData1D& operator<< (  RegularData1D &  data,
const PeakList1D &  peak_list
)  throw ()
 

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 $w_i$.