Class NMRSpectrum

java.lang.Object

org.episteme.natural.chemistry.spectroscopy.NMRSpectrum

public class NMRSpectrum
extends Object

Nuclear Magnetic Resonance (NMR) spectroscopy models.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Field Summary

Fields

Modifier and Type	Field	Description
static final Real	GAMMA_13C
static final Real	GAMMA_15N
static final Real	GAMMA_1H
static final Real	GAMMA_31P

Method Summary

Modifier and Type	Method	Description
static Real	calculateChemicalShift(Real frequencyObserved, Real frequencyReference, Real spectrometerFrequency)	Calculates chemical shift (delta). delta = (v - v_ref) / v_spectrometer * 10^6
static Real	calculateLarmorFrequency(Real gyromagneticRatio, Real magneticField)	Calculates Larmor frequency. v = (gamma * B0) / (2 * pi)

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

GAMMA_1H

public static final Real GAMMA_1H

GAMMA_13C

public static final Real GAMMA_13C

GAMMA_15N

public static final Real GAMMA_15N

GAMMA_31P

public static final Real GAMMA_31P

Method Details

calculateLarmorFrequency

public static Real calculateLarmorFrequency(Real gyromagneticRatio,
 Real magneticField)

Calculates Larmor frequency. v = (gamma * B0) / (2 * pi)

Parameters:

gyromagneticRatio - gamma (rad s^-1 T^-1)

magneticField - B0 (Tesla)

Returns:

Frequency (Hz)

calculateChemicalShift

public static Real calculateChemicalShift(Real frequencyObserved,
 Real frequencyReference,
 Real spectrometerFrequency)

Calculates chemical shift (delta). delta = (v - v_ref) / v_spectrometer * 10^6

Parameters:

frequencyObserved - v (Hz)

frequencyReference - v_ref (Hz, e.g., TMS)

spectrometerFrequency - v_spectrometer (Hz)

Returns:

Chemical shift (ppm)