NMR spectra and related classes
[Nuclear Magnetic Resonance Spectroscopy]

Collaboration diagram for NMR spectra and related classes:

Classes
class	BALL::AssignShiftProcessor
	Set a property called chemical_shift. More...
class	BALL::CreateSpectrumProcessor
	Processor creates peaklist_. More...
class	BALL::Experiment< PeakListType >
	Class describing a certain type of NMR experiment. More...
class	BALL::SimpleExperiment1D
	Simple 1D NMR experiment class. More...
class	BALL::Peak< PositionType >
	Generic Peak Class. More...
class	BALL::PeakList< PT >
	A generic peak list for spectra of arbitrary dimension. More...
class	BALL::Spectrum< DataT, PeakT, PositionT >
	A generic NMR spectrum class. More...
Functions
BALL_EXPORT const RegularData1D &	BALL::operator<< (RegularData1D &data, const PeakList1D &peak_list)
	Create a simulated spectrum from a peak list.
typedef Spectrum < RegularData1D, Peak1D >	BALL::Spectrum1D
	Convenience typedefs.
typedef Spectrum < RegularData1D, Peak2D >	BALL::Spectrum2D
	Two-dimensional spectrum.
typedef Spectrum < RegularData1D, Peak3D >	BALL::Spectrum3D
	Three-dimensional spectrum.

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Typedef Documentation

typedef Spectrum<RegularData1D, Peak1D> BALL::Spectrum1D

Convenience typedefs.

One-dimensional spectrum

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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:

where is the shift coordinate and each peak is defined by its position , intensity , and width .