C E F G I J M N P S T U W

C

convert(File) - Method in class uk.ac.cam.spectra.nmr.MDLMol

convertAndValidate(File) - Method in class uk.ac.cam.spectra.nmr.MDLMol

convertName(String) - Method in class uk.ac.cam.spectra.nmr.JCampDX

convertName(String) - Method in class uk.ac.cam.spectra.nmr.MDLMol

E

error(String) - Method in class uk.ac.cam.spectra.nmr.JCampDXErrorHandler

extractMetadata(File, String) - Method in class uk.ac.cam.spectra.nmr.JCampDX

extractMetadata(File, String) - Method in class uk.ac.cam.spectra.nmr.MDLMol

Not expecting much useful here.

F

fatal(String) - Method in class uk.ac.cam.spectra.nmr.JCampDXErrorHandler

G

GenerateId - Class in spok

Class for generating unique Identifiers

GenerateId() - Constructor for class spok.GenerateId

GenerateId() - Static method in class spok.GenerateId

Generates a unique identifier by generating a random number and getting its digest

getMimeType() - Method in class uk.ac.cam.spectra.nmr.JCampDX

getMimeType() - Method in class uk.ac.cam.spectra.nmr.MDLMol

I

init() - Method in class uk.ac.cam.spectra.nmr.JCampDX

J

JCampDX - Class in uk.ac.cam.spectra.nmr

SPECTRa data file type bean for handling JCampDX files.

JCampDX() - Constructor for class uk.ac.cam.spectra.nmr.JCampDX

JCampDXErrorHandler - Class in uk.ac.cam.spectra.nmr

Simple adapter to allow a Validation object to record JCamp parsing errors.

JCampDXErrorHandler(Validation) - Constructor for class uk.ac.cam.spectra.nmr.JCampDXErrorHandler

JcampToCMLSpectrumMapper - Class in spok

Maps a JCamp spectrum to a CMLSpectrum.

JcampToCMLSpectrumMapper() - Constructor for class spok.JcampToCMLSpectrumMapper

M

mapJcampToCMLSpectrum(Spectrum) - Method in class spok.JcampToCMLSpectrumMapper

Main method, responsible for calling the mapping methods and setting general settings

MDLMol - Class in uk.ac.cam.spectra.nmr

SPECTRa data type bean for handling MDL Mol files, adapting the CML Legacy2CML library.

MDLMol() - Constructor for class uk.ac.cam.spectra.nmr.MDLMol

N

NMRMetadata - Class in uk.ac.cam.spectra.nmr

Metadata dictionary of the metadata fields used in SPECTRa.

NMRMetadata() - Constructor for class uk.ac.cam.spectra.nmr.NMRMetadata

P

parseAndValidate(DataProcess) - Method in class uk.ac.cam.spectra.nmr.JCampDX

process(DataProcess) - Method in class uk.ac.cam.spectra.nmr.JCampDX

Simple implementation, steps are currently independent.

process(DataProcess) - Method in class uk.ac.cam.spectra.nmr.MDLMol

pulse_sequence - Static variable in class uk.ac.cam.spectra.nmr.NMRMetadata

S

sanitize(String) - Method in class spok.JcampToCMLSpectrumMapper

Ensures the output has the pattern "[A-Za-z][A-Za-z0-9_\.\-]*".

solvent - Static variable in class uk.ac.cam.spectra.nmr.NMRMetadata

spectrum_dimensions - Static variable in class uk.ac.cam.spectra.nmr.NMRMetadata

spectrum_nucleus - Static variable in class uk.ac.cam.spectra.nmr.NMRMetadata

spok - package spok

T

temperature - Static variable in class uk.ac.cam.spectra.nmr.NMRMetadata

U

uk.ac.cam.spectra.nmr - package uk.ac.cam.spectra.nmr

W

warn(String) - Method in class uk.ac.cam.spectra.nmr.JCampDXErrorHandler

C E F G I J M N P S T U W