UV/Vis Technique Definition

Technique Schema Version 0.34

Technique definition for UV/Visible spectrophotometry

Table of Contents

Sample Role Blueprints (8)

  • Test Sample
  • Solvent
  • Blank
  • Reference Sample
  • Qualification Reference
  • Proficiency Reference
  • Transmittance Calibration Reference
  • Wavelength Calibration Reference

    • Method Categories (5)

  • Method Description
  • Common Method
  • Dispersive Method
  • Interferometric Method
  • Spectral Post-Processing

    • Result Blueprints (2)

  • Spectrum
  • Interferogram

    • Bibliography

    Sample Role Blueprints

    Sample RoleSample FlowRequiredmaxOccursInheritable
    Test Sampleconsumed 1
    Solventconsumed 1
    Blankconsumed 1
    Reference Sampleconsumed 1
    Qualification Referenceconsumed 1
    Proficiency Referenceconsumed 1
    Transmittance Calibration Referenceconsumed 1
    Wavelength Calibration Referenceconsumed 1

    Test Sample
    Sample Role

    A subsample selected from the properly prepared laboratory sample which has a suitable sample weight or volume for one or more determinations by chemical analysis. This sample role represents the sample that is analyzed in the given ExperimentStep.
    Sample Flowconsumed
    Modalityrequired
    maxOccurs1
    Inheritable

    Sample Parameters

    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. [JCAMP-DX 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 E2077-00]

    Parameter: Handling Precautions : String (optional, max. 1 occurrences)
    Any safety issues which are of concern when the sample is manually handled. [ASTM E2077-00]

    Parameter: Storage Information : String (optional, max. 1 occurrences)
    Description of the storage conditions for the sample, which includes the storage location. [ASTM E2077-00]

    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 E2077-00]

    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 E2077-00]

    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. [JCAMP-DX 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 E1142-07]

    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 E131-05]

    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 Sodium-D 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)
    User-assigned 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. One-letter 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 dot-disconnected 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). [JCAMP-DX 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 Structures-Integration with Text and Data, W. Warr, Ed. (ACS, Washington, D.C.,1987), pp. 80-87.


    Solvent
    Sample Role

    A liquid that can dissolve another substance. Used to dissolve the Test Sample.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Blank
    Sample Role

    Matrix carried through all or part of the analytical process, where the analyte is not present, or where the analyte response is suppressed. A blank must be appropriate to the analytical process it is being used with. Typically used to monitor contaminants or to establish a baseline for quantitation. Note: Uses the same parameters as the Test Sample role.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Reference Sample
    Sample Role

    A matrix whose analytes of interest are of known or accepted concentration or property.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Qualification Reference
    Sample Role

    Reference to the sample used for calibration. A document reference about the qualification test often used in a QA/QC setting. This is only a reference, so no parameters are required.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Proficiency Reference
    Sample Role

    Reference to the most recent successful proficiency test sample the analyst/system has been confronted with. This is only a reference, so no parameters are required.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Transmittance Calibration Reference
    Sample Role

    The material sample or lamp used to calibrate the transmittance/intensity axis. This is only a reference, so no parameters are required.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Wavelength Calibration Reference
    Sample Role

    The material sample or lamp used to calibrate the wavelength axis. This is only a reference, so no parameters are required.
    Sample Flowconsumed
    Modalityoptional
    maxOccurs1
    Inheritable

    Sample Parameters


    Method Blueprint

    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: Analog-to-Digital Converter Resolution (bits: [bit]) : Float (optional, max. 1 occurrences)
    Digital resolution of the analog-to-digital converter.

    Category: Instrument Settings (required, max. 1 occurrences)
    Variable characteristics or configuration parameters of the instrument.

    Light Sources
    Series Set (optional)

    Name Lower Bound Upper Bound Source Type
    Documentation The lower-bound x-axis value from which the given light source was used. The upper-bound x-axis value up to which the given light source was used. Description of the light source type.
    Dependencydependentdependentdependent
    Data Type Float Float String
    Modalityrequiredrequiredrequired
    maxOccurs111
    Plot Scalenonenonenone
    Quantity:UnitsReciprocal 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

    Source Polarization
    Series Set (optional)

    Name Lower Bound Upper Bound Polarizer Type
    Documentation The lower-bound x-axis value from which the given polarizer was used. The upper-bound x-axis value up to which the given polarizer was used.. Type of optical element used for polarization, e.g., Glan-Taylor, Glan-Thomson, Wollaston, Nanoparticle
    Dependencydependentdependentdependent
    Data Type Float Float String
    Modalityrequiredrequiredrequired
    maxOccurs111
    Plot Scalenonenonenone
    Quantity:UnitsReciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    		Reciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    Allowed Values Allowed values: Glan-Taylor, Glan-Thomson, Wollaston, Nanoparticle, other

    Source Optical Filters
    Series Set (optional)

    Name Lower Bound Upper Bound Filter Description
    Documentation The lower-bound x-axis value from which the specified filter was used. The upper-bound x-axis value from which the specified filter was used..
    Dependencydependentdependentdependent
    Data Type Float Float String
    Modalityrequiredrequiredrequired
    maxOccurs111
    Plot Scalenonenonenone
    Quantity:UnitsReciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    		Reciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    Allowed Values

    Detectors
    Series Set (optional)

    Name Lower Bound Upper Bound Detector Name Detector Type Detector Description Bias Voltage Detector Gain
    Documentation The lower-bound x-axis value from which the specified detector was used. The upper-bound x-axis 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.
    Dependencydependentdependentdependentdependentdependentdependentdependent
    Data Type Float Float String String String Float Float
    Modalityrequiredrequiredrequiredoptionaloptionaloptionaloptional
    maxOccurs1111111
    Plot Scalenonenonenonenonenonenonenone
    Quantity:UnitsReciprocal 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

    Detector Polarization
    Series Set (optional)

    Name Lower Bound Upper Bound Polarizer Type
    Documentation The lower-bound x-axis value from which the given polarizer was used. The upper-bound x-axis value up to which the given polarizer was used.. Type of optical element used for polarization.
    Dependencydependentdependentdependent
    Data Type Float Float String
    Modalityrequiredrequiredrequired
    maxOccurs111
    Plot Scalenonenonenone
    Quantity:UnitsReciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    		Reciprocal Length : [1/cm]
    Length : [µm][nm][pm]
    Energy : [eV]
    Allowed Values Allowed values: Glan-Taylor, Glan-Thomson, Wollaston, Nanoparticle, other

    Detector Optical Filters
    Series Set (optional)

    Name Lower Bound Upper Bound Filter Description
    Documentation The lower-bound x-axis value from which the specified filter was used. The upper-bound x-axis value from which the specified filter was used..
    Dependencydependentdependentdependent
    Data Type Float Float String
    Modalityrequiredrequiredrequired
    maxOccurs111
    Plot Scalenonenonenone
    Quantity:UnitsReciprocal 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 E131-05]

    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: x-Axis Range (optional, max. 1 occurrences)
    The range of x-axis 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: y-Axis 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, array-based, other

    Parameter: Linear Dispersion (Ratio: [nm/mm]) : Float (optional, max. 1 occurrences)
    The wavelength dispersion at the exit slit of the instrument. [ASTM E131-05]

    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 E131-05]

    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 E131-05]

    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: 0-Not differentiated (default), 1-1st derivative spectrum, 2-2nd derivative spectrum, 3-3rd derivative spectrum, 4-4th 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 E131-05]

    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, Fabry-Perot, Other

    Parameter: Monitor Laser Type : String (required, max. 1 occurrences)
    Type of the reference (monitor) laser.
    Allowed values: HeNe single-mode, HeNe multi-mode, 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 Non-linearity (Non-linearity: [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 E131-05]

    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, real-only

    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: Zero-Filling 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: Zero-Filling 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 "J-Stop".

    Parameter: Interferogram Type : String (optional, max. 1 occurrences)
    Whether data are collected from one side or both sides of the center burst.
    Allowed values: single-sided, double-sided

    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: Cooley-Tuckey (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, Phase-Corrected 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 151-1965W.
    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: Mid-point 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 cut-on (highpass), cut-off (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 cut-on (lowpass), cut-off (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 151-1965W.
    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: Mid-point 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 cut-on (highpass), cut-off (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 cut-on (lowpass), cut-off (highpass), or stop band (bandpass, notch) frequency of the filter.

    Category: Anti-Aliasing Filter (optional, max. unbounded occurrences)
    Characteristics of anti-aliasing 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 151-1965W.
    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: Mid-point 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 cut-on (highpass), cut-off (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 cut-on (lowpass), cut-off (highpass), or stop band (bandpass, notch) of the filter.

    Category: Spectral Post-Processing (required, max. 1 occurrences)
    Post-processing of spectral data.

    Category: Spectral Correction (optional, max. 1 occurrences)
    Alteration of spectral data to remove instrumental artifacts.

    Parameter: Dark-Corrected : Boolean (optional, max. 1 occurrences)
    Whether the beam-blocked 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 beam-open spectrum.

    Parameter: Reference-Corrected : 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: Straylight-Corrected : 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 E131-05]

    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. Savitsky-Golay filter or moving average

    Result Blueprints

    Spectrum
    Result

    An actual or notational arrangement of the component parts of any phenomenon, as electromagnetic waves or particles, ordered in accordance with the magnitude of a common physical property, as wavelength, frequency, or mass.

    Spectrum
    Series Set (required)

    3 alternative choices (required)
    Series for the x-Axis of the Spectrum.
    Name Wavenumber Radiant Energy Wavelength Intensity Resolution Spectral Slit Width
    DocumentationNumber of waves per unit of length. [ASTM E131-05]Energy transmitted as electromagnetic waves. [ASTM E131-05]λ - the distance, measured along the line of propagation, between two points that are in phase on adjacent waves. [ASTM E131-05]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 E131-05]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 E131-05]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 E131-05]
    Dependencyindependentindependentindependentdependentdependentdependent
    Data Type Float Float Float Float Float Float
    Modalityrequiredrequiredrequiredrequiredoptionaloptional
    maxOccurs111111
    Plot Scalelinearlinearlinearlinearnonenone
    Quantity:UnitsReciprocal 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

    Parameters

    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

    Interferogram
    Result

    I(σ) - record of the modulated component of the interference signal measured as a function of retardation by the detector. DISCUSSION-1-An alternate symbol is I (x). DISCUSSION-2-The recommended symbol for the spectrum computed from I (d) is B (n). An alternate symbol is B (s).

    Interferogram
    Series Set (required)

    Name Time Intensity (real) Intensity (complex)
    DocumentationThis 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. [JCAMP-DX IR]Set of real intensity values of dimension length, containing the ordinate values. This set of values has a unit of detector-unit. This is a required field for datasets containing raw data; can be in absorbance, transmittance or percent transmittance, Kubelka-Munk, or reflectance. [JCAMP-DX IR]Set of complex intensity values of dimension length, containing the ordinate values. This set of values has a unit of detector-unit. This is a required field for datasets containing raw data; can be in absorbance, transmittance or percent transmittance, Kubelka-Munk, or reflectance. [JCAMP-DX IR]
    Dependencyindependentdependentdependent
    Data Type Float Float Float
    Modalityrequiredrequiredoptional
    maxOccurs111
    Plot Scalelinearlinearlinear
    Quantity:UnitsTime : [s]
    		Absorbance : [AU][A]
    Transmittance : [T][percentT]
    Reflectance : [R][percentR]
    		Absorbance : [AU][A]
    Transmittance : [T][percentT]
    Reflectance : [R][percentR]
    Allowed Values

    Parameters

    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 E131-02) 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 [JCAMP-DX IR]

    Parameter: Zero Path Difference : Float (optional, max. 1 occurrences)
    The number of data points before zero path difference (ZPD). [JCAMP-DX 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, real-only

    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 zero-filled to the nearest power of two.

    Bibliography

    ASTM D1129-06A - 1 reference
    ASTM Standard D1129-06A: TODO
    ASTM E131-05 - 14 references
    ASTM Standard E131-05: Standard Terminology Relating to Molecular Spectroscopy, DOI: 10.1520/E0131-05
    ASTM E135-09 - 1 reference
    ASTM Standard E135-09: Standard Terminology Relating to Analytical Chemistry for Metals, Ores, and Related Materials, DOI: 10.1520/E0135-09
    ASTM E275-08
    ASTM Standard E275-08: Standard Practice for Describing and Measuring Performance of Ultraviolet, Visible, and Near-Infrared Spectrophotometers, DOI: 10.1520/E0275-08
    ASTM E609-05 - 1 reference
    ASTM Standard E609-05: Standard Terminology Relating to Pesticides, DOI: 10.1520/E0609-05
    ASTM E1142-07 - 1 reference
    ASTM Standard E1142-07: Standard Terminology Relating to Thermophysical Properties, DOI: 10.1520/E1142-07
    ASTM E1947-98
    ASTM Standard E1947-98 (2009): Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data, DOI: 10.1520/E1947-98R09
    ASTM E2077-00 - 5 references
    ASTM Standard E2077-00 (2005): Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data, DOI: 10.1520/E2077-00R05
    JCAMP-DX IR - 8 references
    McDonald, R. S., Wilks, P. A., "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form," Appl. Spectrosc., Vol 42, No 1, 1988, pp. 151-162.
    Bertie Vib Spec - 1 reference
    Bertie, J. E., "Glossary of Terms used in Vibrational Spectroscopy, Handbook of Vibrational Spectroscopy," Chalmers, J. M., Griffiths, P. R. (eds.), John Wiley & Sons Ltd., Chichester, 2002
    Bertie FT
    Bertie, J. E., "Specification of Components, Methods and parameters in Fourier Transform Spectroscopy by Michelson and Related Interferometers," Pure & Appl. Chem., Vol 70, No. 10, 1998, pp. 2039-2045.
    CML - 1 reference
    Murray-Rust, P., Rzepa, H. S., "Chemical markup Language and XML Part I. Basic principles," J. Chem. Inf. Comp. Sci., 1999, 39, 928.
    Wiswesser - 1 reference
    Smith, E. G., "The Wiswesser Line-Formula Chemical Notation," 2nd ed., McGraw-Hill, New York, 1968
    SMILES - 1 reference
    van de Waterbeemd, H., Carter, R.E., Grassy, G., Kubinyi, H., Martin, Y.C., Tute, M.S., Willett, P., "Glossary of terms used in computational drug design (IUPAC Recommendations 1997)," Pure Appl. Chem. 1997, 69, 1137-1152, DOI: 10.1351/pac199769051137

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