Sample Role  Sample Flow  Required  maxOccurs  Inheritable 

Test Sample  consumed  1  
Solvent  consumed  1  
Blank  consumed  1  
Reference Sample  consumed  1  
Qualification Reference  consumed  1  
Proficiency Reference  consumed  1  
Transmittance Calibration Reference  consumed  1  
Wavelength Calibration Reference  consumed  1 
Sample Flow  consumed 
Modality  required 
maxOccurs  1 
Inheritable 
Category: Description (required, max. 1 occurrences)
Parameters describing the test sample
Parameter:
Descriptive Name : String (optional, max. 1 occurrences)
Common, trade, or other names.
Parameter:
Mass (Mass: [mg]) : Float (optional, max. 1 occurrences)
Mass of the sample used to prepare the test material.
Parameter:
Volume (Volume: [ml][L]) : Float (optional, max. 1 occurrences)
Volume of the sample used to prepare the test material.
Parameter:
Concentration (Concentration: [mg/ml][ml/ml][µg/g][ml/g][mol/L]) : Float (optional, max. 1 occurrences)
Concentration of sample in solvent, if applicable.
Parameter:
State : String (optional, max. 1 occurrences)
Phase of matter of the sample. [JCAMPDX IR]
Allowed values:
solid, amorphous solid, crystalline solid, liquid, liquid crystal, gas, supercritical fluid, colloid, plasma, crystal
Parameter:
Disposal Procedure : String (optional, max. 1 occurrences)
Sample disposal procedure, also in accordance with the U.S. Department of Labor Occupational Safety and Health Administration (OSHA) regulations. [ASTM E207700]
Parameter:
Handling Precautions : String (optional, max. 1 occurrences)
Any safety issues which are of concern when the sample is manually handled. [ASTM E207700]
Parameter:
Storage Information : String (optional, max. 1 occurrences)
Description of the storage conditions for the sample, which includes the storage location. [ASTM E207700]
Parameter:
Storage Location : String (optional, max. 1 occurrences)
Location where sample is stored.
Parameter:
Receipt Time Stamp : DateTime (optional, max. 1 occurrences)
Date and time the sample was received in the laboratory or submitted for analysis. This date and time is usually earlier than the ExperimentStep date/time stamp, and may be important when analysis of a sample must occur within a specified period after receipt. [ASTM E207700]
Parameter:
Preparation Procedure : String (optional, max. 1 occurrences)
Textual description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix. For example: "supercritical fluid extraction.". [ASTM E207700]
Parameter:
Pressure (Pressure: [Pa]) : Float (optional, max. 1 occurrences)
Parameter:
Temperature (Temperature: [K][°C][°F]) : Float (optional, max. 1 occurrences)
Sample temperature if significantly different from room temperature. [JCAMPDX IR]
Parameter:
Density (Density: [g/cm3]) : Float (optional, max. 1 occurrences)
Density of the test sample. See Appl. Spectrosc. 42, 1, 1988.
Parameter:
Lot or Batch Name/Number : String (optional, max. 1 occurrences)
Lot or batch name/number
Parameter:
Origin/Supplier : String (optional, max. 1 occurrences)
Category: Boiling Point (optional, max. 1 occurrences)
Temperature at which the vapor pressure of the sample equals ambient pressure under equilibrium boiling conditions.
Parameter:
Minimum Temperature (Temperature: [K][°C][°F]) : Float (required, max. 1 occurrences)
Lower bound of boiling temperature range. Use only this value if sample has an actual boiling "point".
Parameter:
Maximum Temperature (Temperature: [K][°C][°F]) : Float (optional, max. 1 occurrences)
Upper bound of boiling temperature range.
Parameter:
Pressure (Pressure: [Pa]) : Float (optional, max. 1 occurrences)
Pressure at which the boiling point has been determined. If not given, ambient pressure is assumed.
Category: Melting Point (optional, max. 1 occurrences)
In a phase diagram, the temperature at which the liquidus and solidus coincide at an invariant point. [ASTM E114207]
Parameter:
Minimum Temperature (Temperature: [K][°C][°F]) : Float (required, max. 1 occurrences)
Lower bound of melting temperature range. Use only this value if sample has an actual melting "point".
Parameter:
Maximum Temperature (Temperature: [K][°C][°F]) : Float (optional, max. 1 occurrences)
Upper bound of melting temperature range.
Category: Refractive Index (optional, max. 1 occurrences)
The phase velocity of radiant power in a vacuum divided by the phase velocity of the same radiant power in a specified medium. When one medium is a vacuum, n is the ratio of the sine of the angle of incidence to the sine of the angle of refraction. [ASTM E13105]
Parameter:
Refractive Index : Float (required, max. 1 occurrences)
Refractive index of the sample.
Parameter:
Temperature (Temperature: [K][°C][°F]) : Float (optional, max. 1 occurrences)
Temperature at which the refractive index has been determined.
Parameter:
Wavelength (Length: [nm]) : Float (optional, max. 1 occurrences)
Wavelength at which the refractive index has been determined. If not given, the SodiumD line is assumed.
Category: Substance Description (optional, max. unbounded occurrences)
Parameters describing a substance in the sample. A sample may contain multiple substances.
Parameter:
Name : String (optional, max. 1 occurrences)
Userassigned substance name.
Parameter:
Descriptive Name : String (optional, max. 1 occurrences)
Common, trade, or other names.
Parameter:
Concentration (Concentration: [mg/ml][ml/ml][µg/g][ml/g][mol/L]) : Float (optional, max. 1 occurrences)
Concentration of known components and impurities; see Appl. Spectrosc. 42, 1, 1988.
Parameter:
Molecular Formula : String (optional, max. 1 occurrences)
Molecular formula. Elemental symbols are arranged with carbon first, followed by hydrogen, and then remaining element symbols in alphabetical order. The first letter of each elemental symbol is capitalized. The second letter, if required, is lower case. Oneletter symbols must be separated from the next symbol by a blank or digit. Sub/superscripts are indicated by the prefixes / and ^, respectively. Sub/superscripts are terminated by the next nondigit. Slash may be omitted for subscripts. For readability, each atomic symbol may be separated from its predecessor by a space. For substances which are represented by dotdisconnected formulas (hydrates, etc.), each fragment is represented in the above order, and the dot is represented by *. Isotopic mass is specified by a leading superscript. D and T may be used for deuterium and tritium, respectively. Examples: C2H4O2 or C2 H4 O2 (acetic acid), C6 H9 Cr O6 * H2 O (chromic acetate monohydrate), H2 ^17O (water, mass 17 oxygen). [JCAMPDX IR]
Parameter:
Molar Mass (Molar Mass: [g/mol]) : Float (optional, max. 1 occurrences)
Category: Chemical Structure (optional, max. 1 occurrences)
Description of the chemical structure
Parameter:
SMILES : String (optional, max. 1 occurrences)
Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax. [SMILES]
Parameter:
Wiswesser : String (optional, max. 1 occurrences)
The Wiswesser line notation is a precise and concise means of expressing structural formulas as character strings. The basic idea is to use letter symbols to denote functional groups and numbers to express the lengths of chains and the sizes of rings. [Wiswesser]
Parameter:
MOL File : String (optional, max. 1 occurrences)
Chemical structure expressed as MOL File. See Pure Appl. Chem. 1997, 69, 1137.
Parameter:
CML : EmbeddedXML (optional, max. 1 occurrences)
Chemical structure expressed in the Chemical Markup Language (CML). [CML]
Category: Chemical Identifier (optional, max. 1 occurrences)
Set of different identifiers describing a substance.
Parameter:
CAS Name : String (optional, max. 1 occurrences)
Name according to Chemical Abstracts naming conventions. See Appendix IV of the 1985 CAS Index Guide.
Parameter:
CAS Registry Number : String (optional, max. 1 occurrences)
CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.
Parameter:
InChI : String (optional, max. 1 occurrences)
IUPAC International Chemical Identifier of the substance. See Chem. Intl. 2006, 28, 12.
Parameter:
Beilstein Lawson Number : String (optional, max. 1 occurrences)
Structural formula clustering code based on the Beilstein System. It is used for locating information in Beilstein databases. The code contains only structural information and can be generated locally on microcomputers from connection table data alone. A simple description of the algorithm has been published (see A. J. Lawson, Structure Graphics, ACS Symposium #341, Graphics for Chemical StructuresIntegration with Text and Data, W. Warr, Ed. (ACS, Washington, D.C.,1987), pp. 8087.
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Sample Flow  consumed 
Modality  optional 
maxOccurs  1 
Inheritable 
Category: Method Description (optional, max. 1 occurrences)
Basic contextual information about the measurement method.
Parameter:
Method Name : String (optional, max. 1 occurrences)
Name of the method used for the measurement.
Parameter:
Method Reference : String (optional, max. 1 occurrences)
External reference to measurement method.
Category: Common Method (required, max. 1 occurrences)
Information describing the instrument and its environment. This information is common to both dispersive and interferometric measurements.
Category: Instrument Properties (required, max. 1 occurrences)
Fixed characteristics of the instrument.
Parameter:
Description : String (optional, max. 1 occurrences)
A textual description of the instrument.
Parameter:
Comments : String (optional, max. 1 occurrences)
Comments about the instrument.
Parameter:
Measurement Mode : String (optional, max. 1 occurrences)
The optical mode with respect to the sample with which the measurement was made, such as reflectance and transmittance.
Allowed values:
Reflectance, diffuse, Reflectance, grazing, Reflectance, multiple internal, Reflectance, specular, Transmittance, apparent, Transmittance, diffuse, Transmittance, true
Parameter:
Sample Holder : String (optional, max. 1 occurrences)
The type or name of the assembly that holds the sample container in the optical beam, e.g., cuvette holder, sample changer. (The sample container itself is described within the Sample element in the AnIML Core Schema.)
Parameter:
AnalogtoDigital Converter Resolution (bits: [bit]) : Float (optional, max. 1 occurrences)
Digital resolution of the analogtodigital converter.
Category: Instrument Settings (required, max. 1 occurrences)
Variable characteristics or configuration parameters of the instrument.
Name  Lower Bound  Upper Bound  Source Type 
Documentation  The lowerbound xaxis value from which the given light source was used.  The upperbound xaxis value up to which the given light source was used.  Description of the light source type. 
Dependency  dependent  dependent  dependent 
Data Type  Float  Float  String 
Modality  required  required  required 
maxOccurs  1  1  1 
Plot Scale  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 

Allowed Values  Allowed values: Tungsten Source, Deuterium Source, Xenon Source, Mercury Source, Glow Bar Source, Other Source, Plasma Emission, Flame Emission, Spark Emission, Thermal Emission, Laser Ablation Emission, Other Emission 
Name  Lower Bound  Upper Bound  Polarizer Type 
Documentation  The lowerbound xaxis value from which the given polarizer was used.  The upperbound xaxis value up to which the given polarizer was used..  Type of optical element used for polarization, e.g., GlanTaylor, GlanThomson, Wollaston, Nanoparticle 
Dependency  dependent  dependent  dependent 
Data Type  Float  Float  String 
Modality  required  required  required 
maxOccurs  1  1  1 
Plot Scale  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 

Allowed Values  Allowed values: GlanTaylor, GlanThomson, Wollaston, Nanoparticle, other 
Name  Lower Bound  Upper Bound  Filter Description 
Documentation  The lowerbound xaxis value from which the specified filter was used.  The upperbound xaxis value from which the specified filter was used..  
Dependency  dependent  dependent  dependent 
Data Type  Float  Float  String 
Modality  required  required  required 
maxOccurs  1  1  1 
Plot Scale  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 

Allowed Values 
Name  Lower Bound  Upper Bound  Detector Name  Detector Type  Detector Description  Bias Voltage  Detector Gain 
Documentation  The lowerbound xaxis value from which the specified detector was used.  The upperbound xaxis value from which the specified detector was used..  Name of the detector.  The type of the detector used for the measurement.  Description of the detector.  Voltage that determines the detector gain.  Factor for converting radiant energy incident on the detector to an electrical signal at the detector output. 
Dependency  dependent  dependent  dependent  dependent  dependent  dependent  dependent 
Data Type  Float  Float  String  String  String  Float  Float 
Modality  required  required  required  optional  optional  optional  optional 
maxOccurs  1  1  1  1  1  1  1 
Plot Scale  none  none  none  none  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 
Voltage
:
[V] 

Allowed Values  Allowed values: Photomultiplier, Photodiode, Diode Array, CCD Array, PbS, Thermopile, other 
Name  Lower Bound  Upper Bound  Polarizer Type 
Documentation  The lowerbound xaxis value from which the given polarizer was used.  The upperbound xaxis value up to which the given polarizer was used..  Type of optical element used for polarization. 
Dependency  dependent  dependent  dependent 
Data Type  Float  Float  String 
Modality  required  required  required 
maxOccurs  1  1  1 
Plot Scale  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 

Allowed Values  Allowed values: GlanTaylor, GlanThomson, Wollaston, Nanoparticle, other 
Name  Lower Bound  Upper Bound  Filter Description 
Documentation  The lowerbound xaxis value from which the specified filter was used.  The upperbound xaxis value from which the specified filter was used..  
Dependency  dependent  dependent  dependent 
Data Type  Float  Float  String 
Modality  required  required  required 
maxOccurs  1  1  1 
Plot Scale  none  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV]  Reciprocal Length
:
[1/cm] Length : [µm][nm][pm] Energy : [eV] 

Allowed Values 
Parameter:
Measurement Type : String (required, max. 1 occurrences)
The name of the experiment mode, e.g. measuring of a single wavelength, measuring of discrete wavelengths or measuring of a spectrum. Single Mode means that absorbance of only one wavelength is recorded. Discrete means that absorbance of multiple exactly specified wavelengths is recorded. Spectrum means that a single range or multiple discrete ranges is/are recorded.
Allowed values:
Single, Discrete, Spectrum
Parameter:
Sample Holder Position : String (optional, max. 1 occurrences)
The position of the sample within the sample holder unit. Note: This is not intended for auto sampler information.
Parameter:
Sample Path Length (Length: [cm][mm]) : Float (required, max. 1 occurrences)
The distance, measured in the direction of propagation of the beam of radiant energy, between the surface of the specimen on which the radiant energy is incident and the surface of the specimen from which it is emergent. [ASTM E13105]
Parameter:
Optical Path Environment : String (optional, max. 1 occurrences)
Describes the environment of the optical path.
Allowed values:
Ambient air, Dry air, Vacuum, Nitrogen, Argon, Other
Parameter:
Optical Path Pressure (Pressure: [Pa]) : Float (optional, max. 1 occurrences)
Ambient pressure in the optical path of the instrument.
Category: xAxis Range (optional, max. 1 occurrences)
The range of xaxis coverage.
Parameter:
Min (Reciprocal Length: [1/cm]) (Length: [µm][nm][pm]) (Energy: [eV]) : Float (required, max. 1 occurrences)
The shortest range.
Parameter:
Max (Reciprocal Length: [1/cm]) (Length: [µm][nm][pm]) (Energy: [eV]) : Float (required, max. 1 occurrences)
The longest range.
Category: yAxis Range (optional, max. 1 occurrences)
Parameter:
Min (Absorbance: [AU][A]) (Transmittance: [T][percentT]) (Reflectance: [percentR][R]) : Float (required, max. 1 occurrences)
The smallest range.
Parameter:
Max (Absorbance: [AU][A]) (Transmittance: [T][percentT]) (Reflectance: [percentR][R]) : Float (required, max. 1 occurrences)
The largest range.
Category: Dispersive Method (required, max. 1 occurrences)
Specific parameters for dispersive measurements.
Category: Instrument Properties (required, max. 1 occurrences)
Fixed characteristics of the instrument, specific to dispersive measurements.
Parameter:
Dispersion Element : String (optional, max. 1 occurrences)
Allowed values:
Prism, Grating, Other
Parameter:
Prism Material : String (required, max. 1 occurrences)
Material from which the prism is made.
Parameter:
Grating Ruling (lines per distance: [lines/mm]) : Int (required, max. 1 occurrences)
Number of lines per unit distance in the grating.
Parameter:
Grating Blaze Angle : Float (required, max. 1 occurrences)
Angle at which grating lines have been cut.
Parameter:
Instrument Type : String (optional, max. 1 occurrences)
Whether the instrument is a single beam, double beam, or diode array instrument.
Allowed values:
single beam, double beam, arraybased, other
Parameter:
Linear Dispersion (Ratio: [nm/mm]) : Float (optional, max. 1 occurrences)
The wavelength dispersion at the exit slit of the instrument. [ASTM E13105]
Parameter:
Physical Resolution (Energy: [eV]) (Reciprocal Length: [1/cm]) (Wavelength: [nm]) : Float (optional, max. 1 occurrences)
Physical resolution of the detector. Resolution  Δλ, Δv, n  of a dispersive spectrometer, in molecular spectroscopy, the wavelength interval, Δλ, or wavenumber interval, Δv, of radiant energy leaving the exit slit of a monochromator measured at half the peak detected radiant power. [ASTM E13105]
Category: Instrument Settings (required, max. 1 occurrences)
Variable characteristics or configuration parameters of the instrument, specific to dispersive measurements.
Parameter:
Slit Function : String (required, max. 1 occurrences)
Adjustment of the slit width to maintain constant resolution or constant energy over the course of the scan.
Allowed values:
Constant resolution, Constant energy, other
Parameter:
Spectral Slit Width (Length: [nm]) : Float (optional, max. 1 occurrences)
Mechanical width of the exit slit, divided by the linear dispersion in the exit slit plan. Use parameter if constant. [ASTM E13105]
Parameter:
Slit Width (Length: [mm][nm]) : Float (optional, max. 1 occurrences)
Mechanical width of the monochromator slits.
Parameter:
Integration Period (Time: [ms][s]) : Float (optional, max. 1 occurrences)
The time interval over which discrete detector readings are averaged to produce a data point. Use this parameter only to state how the data were acquired.
Parameter:
Degree of Derivatization : Int (required, max. 1 occurrences)
Derivative spectra can be used to enhance differences among spectra, to resolve overlapping bands in qualitative analysis and, most importantly, to reduce the effects of interference from scattering, matrix, or other absorbing compounds in quantitative analysis. Use this parameter only to state how the data were acquired. Values: 0Not differentiated (default), 11st derivative spectrum, 22nd derivative spectrum, 33rd derivative spectrum, 44th derivative spectrum.
Allowed values:
0, 1, 2, 3
Parameter:
Derivatization Algorithm Description : String (optional, max. 1 occurrences)
Description of or a reference to the algorithm used to perform derivatization.
Parameter:
Scan Speed (Velocity: [nm/s][1/cm per s][eV/s]) : Float (optional, max. 1 occurrences)
The speed of the scan. 0 for PDA.
Parameter:
Spectral Bandwidth Range (Length: [nm]) : Float (optional, max. 1 occurrences)
The wavelength interval of radiant energy leaving the exit slit of a monochromator measured at half the peak detected radiant power. [ASTM E13105]
Category: Interferometric Method (required, max. 1 occurrences)
Specific parameters for interferometric measurements.
Category: Instrument Properties (required, max. 1 occurrences)
Fixed characteristics of the instrument, specific to interferometric measurements.
Parameter:
Interferometer Type : String (optional, max. 1 occurrences)
Type of the interferometer.
Allowed values:
Michelson plane mirror, Michelson cat's eye, Michelson corner cube, FabryPerot, Other
Parameter:
Monitor Laser Type : String (required, max. 1 occurrences)
Type of the reference (monitor) laser.
Allowed values:
HeNe singlemode, HeNe multimode, HeNe (unknown), Other
Parameter:
Monitor Laser Wavelength (Wavelength: [nm]) (Wavenumber: [1/cm]) : Float (required, max. 1 occurrences)
Wavelength or wavenumber of the monitor or reference laser.
Parameter:
Collimating Mirror Focal Length (Length: [cm][mm]) : Float (optional, max. 1 occurrences)
Focal length of the collimating mirror, also known as "input focal length".
Parameter:
Collimating Mirror Diameter (Length: [cm][mm]) : Float (optional, max. 1 occurrences)
Diameter of the collimating mirror.
Parameter:
Photometric Nonlinearity (Nonlinearity: [percent]) : Float (optional, max. 1 occurrences)
The inability of a photometric system to yield a linear relationship between the radiant power incident on its detector and some measurable quantity provided by the system, expressed as percentage. See "photometric linearity". [ASTM E13105]
Parameter:
Maximum Aperture (Length: [mm]) : Float (optional, max. 1 occurrences)
Maximum optical aperture supported by the spectrometer.
Category: Beam Splitter (optional, max. 1 occurrences)
Optical element that separates light into the sample and reference beams.
Parameter:
Splitter Type : String (required, max. 1 occurrences)
Whether the instrument allows reconfiguration of the beam splitter. This is done to optimize performance over a given optical range.
Allowed values:
fixed, removable
Parameter:
Substrate : String (optional, max. 1 occurrences)
Base material that affects the transmittance band of the beam splitter.
Parameter:
Coating : String (optional, max. 1 occurrences)
Surface treatment that affects the reflectance/transmittance ratio of the beam splitter.
Parameter:
Incidence Angle (Angle: [°]) : Float (optional, max. 1 occurrences)
Angle at which the light is incident on the beam splitter.
Category: Effective Range (optional, max. 1 occurrences)
Effective spectral operating range of the beam splitter.
Parameter:
Lower Bound (Wavelength: [nm]) (Wavenumber: [1/cm]) : Float (optional, max. 1 occurrences)
Lower boundary of effective range.
Parameter:
Upper Bound (Wavelength: [nm]) (Wavenumber: [1/cm]) : Float (optional, max. 1 occurrences)
Upper boundary of effective range.
Category: Instrument Settings (required, max. 1 occurrences)
Variable characteristics or configuration parameters of the instrument, specific to interferometric measurements.
Parameter:
Spectrum data source : String (optional, max. 1 occurrences)
Type of data source from which spectrum is derived.
Allowed values:
Measured dispersive spectrum, FT power spectrum, FT real spectrum, FT imaginary spectrum
Parameter:
Interferogram Aquisition Mode : String (required, max. 1 occurrences)
Type of interferogram data.
Allowed values:
complex sequential, complex simultaneous, realonly
Parameter:
Air Correction : Boolean (optional, max. 1 occurrences)
Whether data are adjusted for the refractive index of air.
Parameter:
Maximum Effective Optical Path Difference (Length: [cm][mm]) : Float (optional, max. 1 occurrences)
Distance (Xmax) the mirror moves to change the optical path length. Does not include the overscan range.
Parameter:
Spectral Resolution (Wavelength: [nm]) (Wavenumber: [1/cm]) : Float (optional, max. 1 occurrences)
Smallest difference between wavenumbers or wavelengths at which one can distinguish different spectral properties. [Bertie Vib Spec]
Parameter:
Mirror Velocity (Velocity: [cm/s][mm/s]) : Float (optional, max. 1 occurrences)
Velocity of reference mirror in the interferometer.
Parameter:
Mirror Frequency (Frequency: [Hz][kHz]) : Float (optional, max. 1 occurrences)
Frequency of reference mirror movement in the interferometer.
Parameter:
Optical Retardation Velocity (Velocity: [cm/s]) : Float (optional, max. 1 occurrences)
Effective scan speed of a continuous scan. Rate of change of the path difference of the interferometer. Equal to two times the mirror velocity.
Parameter:
Sampling Interval (Length: [µm]) (Count: [Fringes]) : Float (optional, max. 1 occurrences)
Interval between data point acquisitions of the interferogram. May be measured in terms of distance traveled by the scan mirror or by counting interference fringes of the reference laser. Also given as "sampling rate" or "sampling frequency".
Parameter:
Decimation Factor : Int (optional, max. 1 occurrences)
Factor by which the number of data points is reduced in a discrete time interval.
Parameter:
Number of Data Points (Count: [count]) : Int (optional, max. 1 occurrences)
Number of data points collected per interferogram.
Parameter:
ZeroFilling Point Count (Count: [points]) : Int (optional, max. 1 occurrences)
Absolute number of zero points appended to the end of the interferogram to make the total data point count an even power of two.
Parameter:
ZeroFilling Factor (Factor: [x]) : Int (optional, max. 1 occurrences)
Number of zero points appended to the end of the interferogram, given as a factor applied to the interferogram length, after padded to the nearest power of two, e.g., "1x", "2x", "4x". This factor must be a power of two.
Parameter:
Scan Type : String (optional, max. 1 occurrences)
Method by which the optical path difference of the interferometer is changed.
Allowed values:
step, continuous
Parameter:
Integration Time Per Point (Time: [ms][s]) : Float (optional, max. 1 occurrences)
Time interval over which data is integrated per data point during acquisition. Applies only to step scans.
Parameter:
Number of Scans : Float (optional, max. 1 occurrences)
Number of scans coadded during data acquisition.
Parameter:
Scan Direction : String (optional, max. 1 occurrences)
Direction of mirror movement in which data acquisition occurs.
Allowed values:
forward only, reverse only, forward and reverse
Parameter:
Jacquinot Stop (Length: [mm]) : Float (optional, max. 1 occurrences)
Limiting optical aperture actually used in the spectrometer. Also called "limiting aperture" or "JStop".
Parameter:
Interferogram Type : String (optional, max. 1 occurrences)
Whether data are collected from one side or both sides of the center burst.
Allowed values:
singlesided, doublesided
Parameter:
Apodization Function : String (optional, max. 1 occurrences)
Weighting function applied to the interferogram prior to fourrier transformation to control either spectral line shape or to reduce spectral artifacts.
Allowed values:
boxcar, triangular, other
Parameter:
Apodization Function Variable : Float (optional, max. unbounded occurrences)
Variable controlling the apodization function.
Parameter:
Fourier Transformation Algorithm : String (required, max. 1 occurrences)
Mathematical method which performs the domain conversion.
Allowed values:
CooleyTuckey (FFT), Variable Radix, other
Parameter:
Spectrum Type : String (optional, max. 1 occurrences)
Format of the spectrum resulting from the domain transformation.
Allowed values:
Magnitude (Power) Spectrum, PhaseCorrected Amplitude (Intensity) Spectrum
Parameter:
Phase Correction Mode : String (optional, max. 1 occurrences)
Method used to correct the phase of the spectrum resulting from the domain transformation.
Allowed values:
Multiplication, Convolution, other
Parameter:
Phase Correction Variable : Float (optional, max. unbounded occurrences)
Parameter associated with the order of the phase correction.
Parameter:
Baseline Correction Method : String (optional, max. 1 occurrences)
Name or description of algorithm for baseline correction.
Category: Digital Filter (optional, max. 1 occurrences)
Settings for a digital filter applied to the FT signal set.
Parameter:
Type : String (required, max. 1 occurrences)
Whether a lowpass, highpass, bandpass or notch type filter algorithm was used. See IEEE 1511965W.
Allowed values:
Lowpass, Highpass, Bandpass, Notch
Parameter:
Function : String (optional, max. 1 occurrences)
Shape of the filter response as defined by the polynomials approximating it.
Allowed values:
Bezel, Butterworth, Cauchy, Chebyshev, elliptical, other
Parameter:
Order : Int (optional, max. 1 occurrences)
Order of the polynomial approximating function the filter is based upon.
Parameter:
Center frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Only applicable to notch and bandpass filters: Midpoint frequency of the stop or pass band.
Parameter:
Pass band frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (highpass), cutoff (lowpass), or pass band (bandpass, notch) frequency of the filter.
Parameter:
Stop band frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (lowpass), cutoff (highpass), or stop band (bandpass, notch) frequency of the filter.
Category: Analog Filter (optional, max. unbounded occurrences)
Characteristics of a single analog filter applied to the FT signal.
Parameter:
Type : String (required, max. 1 occurrences)
Whether a lowpass, highpass, bandpass or notch type filter was used. See IEEE 1511965W.
Allowed values:
Lowpass, Highpass, Bandpass, Notch
Parameter:
Function : String (optional, max. 1 occurrences)
Shape of the filter response as defined by the polynomials approximating it.
Allowed values:
Bezel, Butterworth, Cauchy, Chebyshev, elliptical, other
Parameter:
Order : Int (optional, max. 1 occurrences)
Order of the polynomial approximating function the filter is based upon.
Parameter:
Center frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Only applicable to notch and bandpass filters: Midpoint frequency of the stop or pass band.
Parameter:
Pass band frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (highpass), cutoff (lowpass), or pass band (bandpass, notch) frequency of the filter.
Parameter:
Stop band frequency (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (lowpass), cutoff (highpass), or stop band (bandpass, notch) frequency of the filter.
Category: AntiAliasing Filter (optional, max. unbounded occurrences)
Characteristics of antialiasing filter applied to the FT signal.
Parameter:
Type : String (required, max. 1 occurrences)
Whether a shortpass, longpass, bandpass or notch type filter was used. See IEEE 1511965W.
Allowed values:
Shortpass, Longpass, Bandpass, Notch
Parameter:
Center (Frequency: [Hz]) (Wavelength: [nm]) (Wavenumbers: [1/cm]) : Float (optional, max. 1 occurrences)
Only applicable to notch and bandpass filters: Midpoint of the stop or pass band.
Parameter:
Pass band (Frequency: [Hz]) (Wavelength: [nm]) (Wavenumbers: [1/cm]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (highpass), cutoff (lowpass), or pass band (bandpass, notch) of the filter.
Parameter:
Stop band (Frequency: [Hz]) (Wavelength: [nm]) (Wavenumbers: [1/cm]) : Float (optional, max. 1 occurrences)
Depending on the filter type, this is the cuton (lowpass), cutoff (highpass), or stop band (bandpass, notch) of the filter.
Category: Spectral PostProcessing (required, max. 1 occurrences)
Postprocessing of spectral data.
Category: Spectral Correction (optional, max. 1 occurrences)
Alteration of spectral data to remove instrumental artifacts.
Parameter:
DarkCorrected : Boolean (optional, max. 1 occurrences)
Whether the beamblocked spectrum has been subtracted from the acquired result spectrum.
Parameter:
100%Corrected : Boolean (optional, max. 1 occurrences)
Whether the acquired result spectrum has been scaled against the beamopen spectrum.
Parameter:
ReferenceCorrected : Boolean (optional, max. 1 occurrences)
Whether the acquired result spectrum has been corrected against the spectrum of the sample given in the reference sample role.
Parameter:
StraylightCorrected : Boolean (optional, max. 1 occurrences)
Stray light is defined as detected light of any wavelength that lies outside the bandwidth of the selected wavelength. It is the same as Stray Radiant Power (Ps): the total detected radiant power outside a specified wavelength (wavenumber) interval each side of the center of the spectral band passed by the monochromator under stated conditions for wavelength (wavenumber), slit dimensions, light source, and detector. [ASTM E13105]
Category: Spectral Smoothing (optional, max. 1 occurrences)
Alteration of spectral data to reduce noise.
Parameter:
Smoothing Enabled : Boolean (optional, max. 1 occurrences)
Whether smoothing was applied on the raw data collected.
Parameter:
Smoothing Method : String (optional, max. 1 occurrences)
e.g. SavitskyGolay filter or moving average
3
alternative choices (required)
Series for the xAxis of the Spectrum.  

Name  Wavenumber  Radiant Energy  Wavelength  Intensity  Resolution  Spectral Slit Width 
Documentation  Number of waves per unit of length. [ASTM E13105]  Energy transmitted as electromagnetic waves. [ASTM E13105]  λ  the distance, measured along the line of propagation, between two points that are in phase on adjacent waves. [ASTM E13105]  Intensity can be measured in transmittance or absorbance units; the dependent variable in the experiment. Transmittance is the ratio of radiant power transmitted by the sample to the radiant power incident on the sample. Reflectance is the ratio of the radiant power reflected by the sample to the radiant power incident on the sample. [ASTM E13105]  Δλ, Δv, n  of a dispersive spectrometer, in molecular spectroscopy, the wavelength interval, Δλ, or wavenumber interval, Δv, of radiant energy leaving the exit slit of a monochromator measured at half the peak detected radiant power. Use this series if resolution is variable. [ASTM E13105]  The mechanical width of the exit slit, divided by the linear dispersion in the exit slit plan. Use this series if spectral slit width is variable. [ASTM E13105] 
Dependency  independent  independent  independent  dependent  dependent  dependent 
Data Type  Float  Float  Float  Float  Float  Float 
Modality  required  required  required  required  optional  optional 
maxOccurs  1  1  1  1  1  1 
Plot Scale  linear  linear  linear  linear  none  none 
Quantity:Units  Reciprocal Length
:
[1/cm]  Energy
:
[eV]  Wavelength
:
[µm][nm][pm]  Absorbance
:
[AU][A] Transmittance : [T][percentT] Reflectance : [R][percentR]  Reciprocal Length
:
[1/cm] Energy : [eV] Wavelength : [nm]  Length
:
[nm] 
Allowed Values 
Category: Measurement Description (required, max. 1 occurrences)
Information regarding the actual measurement performed.
Parameter:
Experiment Duration (Time: [s]) : Float (required, max. 1 occurrences)
Duration of the entire experiment covered by this ExperimentStep.
Parameter:
Scan Duration (Time: [s]) : Float (optional, max. 1 occurrences)
Duration of a single scan.
Parameter:
Number of Scans : Int (optional, max. 1 occurrences)
The number of scans performed when acquiring this spectrum.
Category: Ambient Conditions (required, max. 1 occurrences)
Ambient temperature and pressure in the optical chamber during the experiment.
Parameter:
Optical Path Pressure (Pressure: [Pa]) : Float (optional, max. 1 occurrences)
Measured ambient pressure in the optical path of the instrument.
Parameter:
Temperature (Temperature: [K][°C][°F]) : Float (required, max. 1 occurrences)
Temperature at which the experiment was performed.
Category: Spectrum Description (required, max. 1 occurrences)
Description of the spectrum.
Parameter:
Spectrum Data Source : String (optional, max. 1 occurrences)
Type of data source from which this spectrum has been derived.
Allowed values:
Measured dispersive spectrum, FT power spectrum, FT real spectrum, FT imaginary spectrum
Name  Time  Intensity (real)  Intensity (complex) 
Documentation  This is a set of values of dimension time, containing the abscissa value for each raw data ordinate value. This set of values has a unit of time. [JCAMPDX IR]  Set of real intensity values of dimension length, containing the ordinate values. This set of values has a unit of detectorunit. This is a required field for datasets containing raw data; can be in absorbance, transmittance or percent transmittance, KubelkaMunk, or reflectance. [JCAMPDX IR]  Set of complex intensity values of dimension length, containing the ordinate values. This set of values has a unit of detectorunit. This is a required field for datasets containing raw data; can be in absorbance, transmittance or percent transmittance, KubelkaMunk, or reflectance. [JCAMPDX IR] 
Dependency  independent  dependent  dependent 
Data Type  Float  Float  Float 
Modality  required  required  optional 
maxOccurs  1  1  1 
Plot Scale  linear  linear  linear 
Quantity:Units  Time
:
[s]  Absorbance
:
[AU][A] Transmittance : [T][percentT] Reflectance : [R][percentR]  Absorbance
:
[AU][A] Transmittance : [T][percentT] Reflectance : [R][percentR] 
Allowed Values 
Category: Measurement Parameters (required, max. 1 occurrences)
Parameters defining the measurement
Parameter:
Experiment Duration (Time: [s]) : Float (required, max. 1 occurrences)
Duration of the entire experiment covered by this ExperimentStep.
Parameter:
Scan Duration (Time: [s]) : Float (optional, max. 1 occurrences)
Duration of a single scan.
Parameter:
Number of Scans : Int (optional, max. 1 occurrences)
The number of scans performed when acquiring this interferogram.
Parameter:
Aliasing Ratio : Float (optional, max. 1 occurrences)
Aliasing: the appearance of features at wavenumbers other than their true value caused by using a sampling frequency less than twice the highest modulation frequency in the interferogram; also known as "folding." (ASTM E13102) A fraction whose denominator is the number of possible aliases for a given sample and whose numerator is the number of the alias represented by the data. For sampling at alternate laser fringes, the number of aliases is 2, and the alias for the region starting at zero frequency is 1, giving an ##ALIAS=of 1/2 [JCAMPDX IR]
Parameter:
Zero Path Difference : Float (optional, max. 1 occurrences)
The number of data points before zero path difference (ZPD). [JCAMPDX IR]
Category: Ambient Conditions (required, max. 1 occurrences)
Ambient temperature and pressure in the optical chamber during the experiment.
Parameter:
Optical Path Pressure (Pressure: [Pa]) : Float (optional, max. 1 occurrences)
Measured ambient pressure in the optical path of the instrument.
Parameter:
Temperature (Temperature: [K][°C][°F]) : Float (required, max. 1 occurrences)
Temperature at which the experiment was performed.
Category: Interferogram Description (required, max. 1 occurrences)
Description of the interferogram.
Parameter:
Aquisition Mode : String (required, max. 1 occurrences)
Type of measured data.
Allowed values:
complex sequential, complex simultaneous, realonly
Parameter:
Modulation Efficiency (%: [percent]) : Float (required, max. 1 occurrences)
Efficiency of the modulation in the interferometer.
Parameter:
Point Number of Central Fringe : Int (optional, max. 1 occurrences)
Point number (before input skipping) where the central fringe can be found.
Parameter:
Points Skipped on Input : Int (optional, max. 1 occurrences)
Number of points skipped to move the central fringe to the middle of the interferogram.
Parameter:
Data Points Used : Int (optional, max. 1 occurrences)
Number of measured data points actually included in the transformation into the frequency domain. Must be zerofilled to the nearest power of two.