Class IRSpectrum

java.lang.Object

org.episteme.natural.chemistry.spectroscopy.IRSpectrum

public class IRSpectrum
extends Object

IR spectroscopy functional group frequencies.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	IRSpectrum.FunctionalGroup

Constructor Summary

Constructors

Constructor	Description
IRSpectrum()

Method Summary

Modifier and Type	Method	Description
static List<IRSpectrum.FunctionalGroup>	identifyPeak(Real wavenumber)	Identify functional groups from peak wavenumber
static Real	stretchingFrequency(Real k, Real mu)	Stretching frequency: ν̃ = (1/2πc) · √(k/μ)
static Real	wavelengthToWavenumber(Real wavelengthMicrons)	Wavelength (μm) to wavenumber (cm⁻¹): ν̃ = 10000 / λ
static Real	wavenumberToWavelength(Real wavenumber)	Wavenumber to wavelength

Methods inherited from class Object

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

Constructor Details

IRSpectrum

public IRSpectrum()

Method Details

identifyPeak

public static List<IRSpectrum.FunctionalGroup> identifyPeak(Real wavenumber)

Identify functional groups from peak wavenumber

wavelengthToWavenumber

public static Real wavelengthToWavenumber(Real wavelengthMicrons)

Wavelength (μm) to wavenumber (cm⁻¹): ν̃ = 10000 / λ

wavenumberToWavelength

public static Real wavenumberToWavelength(Real wavenumber)

Wavenumber to wavelength

stretchingFrequency

public static Real stretchingFrequency(Real k,
 Real mu)

Stretching frequency: ν̃ = (1/2πc) · √(k/μ)