Chromatography Technique Definition

Technique Schema Version 0.34

Technique Definition for Chromatography (A physical method of separation in which the components to be separated are distributed between two phases, one of which is stationary (stationary phase) while the other (the mobile phase) moves in a definite direction. Chromatography, as here constituted, comprises sample introduction, separation, and fractionation. Chromatography is a sample alteration technique that separates complex introduced samples into their component parts; thus it alters, but does not measure or detect, the sample. [IUPAC Orange Book]

Table of Contents

Sample Role Blueprints (5)

  • Test Sample
  • Mobile Phase
  • Sample Collected
  • Wash Solvent Weak
  • Wash Solvent Strong
  • Method Categories (13)

  • Method Description
  • Instrument System Description
  • Sample Introduction
  • Inlet
  • Pump
  • Carrier Gas Control
  • Mixing
  • Separation Medium
  • Oven
  • Switch Valve
  • Post-column Splitter
  • Fraction Collector
  • Analog-to-Digital Converter Channel
  • Result Blueprints (1)

  • Separation Monitoring
  • Bibliography

    Sample Role Blueprints

    Sample RoleSample FlowModalitymaxOccursInheritable
    Test Sampleconsumedrequired1
    Mobile Phaseconsumedoptionalunbounded
    Sample Collectedproducedoptionalunbounded
    Wash Solvent Weakconsumedoptionalunbounded
    Wash Solvent Strongconsumedoptionalunbounded

    Test Sample Sample Role

    In the case of chromatography, a sample is the mixture consisting of a number of components the separation of which is attempted on the chromatographic bed as they are carried or eluted by the mobile phase. This sample role represents the sample that is analyzed in the given ExperimentStep. [Ettre PAC]
    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][g/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)
    Storage conditions for the sample. [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][psig][bar]) : Float (optional, max. 1 occurrences)
    Sample pressure as introduced, if significantly different from ambient pressure. Used for gaseous samples only. pressure, p: Normal force acting on a surface divided by the area of that surface. For a mixture of gases the contribution by each constituent is called the partial pressure pi = xip, where xi is the amount fraction of the ith constituent and p is the total pressure. [IUPAC Gold Book]

    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. [JCAMP-DX IR]

    Parameter: Lot or Batch Name/Number : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin/Supplier : String (optional, max. 1 occurrences)
    Origin of sample, or supplier/manufacturer of reagent

    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][psig][bar]) : 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][g/g][mol/L]) : Float (optional, max. 1 occurrences)
    Concentration of known components and impurities. [JCAMP-DX IR]

    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)
    The mass of one mole of the substance as computed from the molecular formula.

    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. [SMILES]

    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. [CAS]

    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. [InChI]

    Parameter: InChI Key : String (optional, max. 1 occurrences)
    Hash value of IUPAC International Chemical Identifier of the substance. [InChI]

    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. [Lawson]


    Mobile Phase Sample Role

    A fluid which percolates through or along the stationary bed, in a definite direction. It may be a liquid (Liquid Chromatography) or a gas (Gas Chromatography) or a supercritical fluid (Supercritical-Fluid Chromatography). In gas chromatography the expression Carrier Gas may be used for the mobile phase. In elution chromatography the expression Eluent is also used for the mobile phase. [Ettre PAC]
    Sample Flowconsumed
    Modalityoptional
    maxOccursunbounded
    Inheritable

    Sample Parameters

    Category: Identification (required, max. 1 occurrences)

    Parameter: Phase Identifier : String (optional, max. 1 occurrences)
    Unique identifier for this mobile phase, typically a single character, e.g. A, B, C, ...

    Category: Description (required, max. 1 occurrences)
    Parameters describing the sample.

    Parameter: Name : String (optional, max. 1 occurrences)
    User-assigned name of the sample. [ASTM E1947-98]

    Parameter: Descriptive Name : String (optional, max. unbounded occurrences)
    Common, trade, or other names.

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin/Supplier : String (optional, max. 1 occurrences)
    Sample source.

    Parameter: Disposal Procedure : String (optional, max. 1 occurrences)
    A description of the disposal procedure for the sample (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). [ASTM E2077-00]

    Parameter: Handling Precautions : String (optional, max. 1 occurrences)
    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. [ASTM E2077-00]

    Parameter: Storage Location : String (optional, max. 1 occurrences)
    Location where sample is stored.

    Parameter: Receipt Timestamp : 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/timestamp, 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)
    Description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix; (i.e. supercritical fluid extraction). [ASTM E2077-00]

    Parameter: Preparer : String (optional, max. unbounded occurrences)
    Person preparing the sample for analysis.

    Parameter: Percent Volume : Float (optional, max. 1 occurrences)
    Percent volume of the sample.

    Parameter: Volume (Volume: [mL]) : Float (optional, max. 1 occurrences)
    Volume of the sample.

    Parameter: Mass (Mass: [g][mg][g][ng][pg]) : Float (optional, max. 1 occurrences)
    Mass used. [ASTM E1947-98]

    Parameter: Concentration (Concentration: [g/mL][mg/mL][g/mL][ml/L]) : Float (optional, max. 1 occurrences)
    Concentration of sample.

    Parameter: Temperature (Temperature: [C][K][F]) : Float (optional, max. 1 occurrences)
    Sample temperature as introduced, if significantly different from room temperature."

    Category: Substance Description (required, 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: Substance Type : String (optional, max. 1 occurrences)
    Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference

    Parameter: SubstanceID : String (optional, max. 1 occurrences)
    TODO

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin : String (optional, max. 1 occurrences)
    Sample source.

    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: C2HO2 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)
    The mass of one mole of the substance as computed from the molecular formula.

    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. [SMILES]

    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 as described in Appendix IV of the 1985 CAS Index Guide. Examples can be found in Chemical Abstracts indices or the Merck Index. Greek letters are spelled out, and standard ASCII capitals are used for small capitals. Sub-/superscripts are indicated by prefixes / and ^, respectively. Example: alpha-D-glucopyranose, 1-(dihydrogen phosphate). [JCAMP-DX IR]

    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. [JCAMP-DX IR]

    Parameter: InChI : String (optional, max. 1 occurrences)
    InChI key according to InChI Definition v 1.03 or higher. [InChI]

    Parameter: Beilstein Lawson Number : String (optional, max. 1 occurrences)
    The Beilstein Lawson Number is a 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. [Lawson]


    Sample Collected Sample Role

    Description of fractionated samples collected.
    Sample Flowproduced
    Modalityoptional
    maxOccursunbounded
    Inheritable

    Sample Parameters

    Category: Description (required, max. 1 occurrences)
    Parameters describing the sample.

    Parameter: Name : String (optional, max. 1 occurrences)
    User-assigned name of the sample. [ASTM E1947-98]

    Parameter: Descriptive Name : String (optional, max. unbounded occurrences)
    Common, trade, or other names.

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin/Supplier : String (optional, max. 1 occurrences)
    Sample source.

    Parameter: Disposal Procedure : String (optional, max. 1 occurrences)
    A description of the disposal procedure for the sample (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). [ASTM E2077-00]

    Parameter: Handling Precautions : String (optional, max. 1 occurrences)
    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. [ASTM E2077-00]

    Parameter: Storage Location : String (optional, max. 1 occurrences)
    Location where sample is stored.

    Parameter: Receipt Timestamp : 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/timestamp, 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)
    Description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix; (i.e. supercritical fluid extraction). [ASTM E2077-00]

    Parameter: Preparer : String (optional, max. unbounded occurrences)
    Person preparing the sample for analysis.

    Parameter: Percent Volume : Float (optional, max. 1 occurrences)
    Percent volume of the sample.

    Parameter: Volume (Volume: [mL]) : Float (optional, max. 1 occurrences)
    Volume of the sample.

    Parameter: Mass (Mass: [g][mg][g][ng][pg]) : Float (optional, max. 1 occurrences)
    Mass used. [ASTM E1947-98]

    Parameter: Concentration (Concentration: [g/mL][mg/mL][g/mL][ml/L]) : Float (optional, max. 1 occurrences)
    Concentration of sample.

    Parameter: State : String (optional, max. 1 occurrences)
    Phase of matter of the sample. [JCAMP-DX IR]

    Parameter: Pressure (Pressure: [Pa][psig][bar][kgf/cm]) : Float (optional, max. 1 occurrences)
    Sample pressure as introduced.

    Parameter: Temperature (Temperature: [C][K][F]) : Float (optional, max. 1 occurrences)
    Sample temperature as introduced, if significantly different from room temperature."

    Category: Substance Description (required, 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: Substance Type : String (optional, max. 1 occurrences)
    Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference

    Parameter: SubstanceID : String (optional, max. 1 occurrences)
    TODO

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin : String (optional, max. 1 occurrences)
    Sample source.

    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)
    The mass of one mole of the substance as computed from the molecular formula.

    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. [SMILES]

    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 as described in Appendix IV of the 1985 CAS Index Guide. Examples can be found in Chemical Abstracts indices or the Merck Index. Greek letters are spelled out, and standard ASCII capitals are used for small capitals. Sub-/superscripts are indicated by prefixes / and ^, respectively. Example: alpha-D-glucopyranose, 1-(dihydrogen phosphate). [JCAMP-DX IR]

    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. [JCAMP-DX IR]

    Parameter: InChI : String (optional, max. 1 occurrences)
    InChI key according to InChI Definition v 1.03 or higher. [InChI]

    Parameter: Beilstein Lawson Number : String (optional, max. 1 occurrences)
    The Beilstein Lawson Number is a 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. [Lawson]


    Wash Solvent Weak Sample Role

    Second injector solvent wash
    Sample Flowconsumed
    Modalityoptional
    maxOccursunbounded
    Inheritable

    Sample Parameters

    Category: Description (required, max. 1 occurrences)
    Parameters describing the sample.

    Parameter: Name : String (optional, max. 1 occurrences)
    User-assigned name of the sample. [ASTM E1947-98]

    Parameter: Descriptive Name : String (optional, max. unbounded occurrences)
    Common, trade, or other names.

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin/Supplier : String (optional, max. 1 occurrences)
    Sample source.

    Parameter: Disposal Procedure : String (optional, max. 1 occurrences)
    A description of the disposal procedure for the sample (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). [ASTM E2077-00]

    Parameter: Handling Precautions : String (optional, max. 1 occurrences)
    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. [ASTM E2077-00]

    Parameter: Storage Location : String (optional, max. 1 occurrences)
    Location where sample is stored.

    Parameter: Receipt Timestamp : 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/timestamp, 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)
    Description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix; (i.e. supercritical fluid extraction). [ASTM E2077-00]

    Parameter: Preparer : String (optional, max. unbounded occurrences)
    Person preparing the sample for analysis.

    Parameter: Percent Volume : Float (optional, max. 1 occurrences)
    Percent volume of the sample.

    Parameter: Volume (Volume: [mL]) : Float (optional, max. 1 occurrences)
    Volume of the sample.

    Parameter: Mass (Mass: [g][mg][g][ng][pg]) : Float (optional, max. 1 occurrences)
    Mass used. [ASTM E1947-98]

    Parameter: Concentration (Concentration: [g/mL][mg/mL][g/mL][ml/L]) : Float (optional, max. 1 occurrences)
    Concentration of sample.

    Parameter: Temperature (Temperature: [C][K][F]) : Float (optional, max. 1 occurrences)
    Sample temperature ias introduced, f significantly different from room temperature."

    Category: Substance Description (required, 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: Substance Type : String (optional, max. 1 occurrences)
    Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference

    Parameter: SubstanceID : String (optional, max. 1 occurrences)
    TODO

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin : String (optional, max. 1 occurrences)
    Sample source.

    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)
    The mass of one mole of the substance as computed from the molecular formula.

    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. [SMILES]

    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 as described in Appendix IV of the 1985 CAS Index Guide. Examples can be found in Chemical Abstracts indices or the Merck Index. Greek letters are spelled out, and standard ASCII capitals are used for small capitals. Sub-/superscripts are indicated by prefixes / and ^, respectively. Example: alpha-D-glucopyranose, 1-(dihydrogen phosphate). [JCAMP-DX IR]

    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. [JCAMP-DX IR]

    Parameter: InChI : String (optional, max. 1 occurrences)
    InChI key according to InChI Definition v 1.03 or higher. [InChI]

    Parameter: Beilstein Lawson Number : String (optional, max. 1 occurrences)
    The Beilstein Lawson Number is a 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. [Lawson]


    Wash Solvent Strong Sample Role

    First injector solvent wash
    Sample Flowconsumed
    Modalityoptional
    maxOccursunbounded
    Inheritable

    Sample Parameters

    Category: Description (required, max. 1 occurrences)
    Parameters describing the sample.

    Parameter: Name : String (optional, max. 1 occurrences)
    User-assigned name of the sample. [ASTM E1947-98]

    Parameter: Descriptive Name : String (optional, max. unbounded occurrences)
    Common, trade, or other names.

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin/Supplier : String (optional, max. 1 occurrences)
    Sample source.

    Parameter: Disposal Procedure : String (optional, max. 1 occurrences)
    A description of the disposal procedure for the sample (also in accord with the United States Department of Labor Occupational Safety and Health Administration (OSHA) regulations). [ASTM E2077-00]

    Parameter: Handling Precautions : String (optional, max. 1 occurrences)
    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. [ASTM E2077-00]

    Parameter: Storage Location : String (optional, max. 1 occurrences)
    Location where sample is stored.

    Parameter: Receipt Timestamp : 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/timestamp, 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)
    Description or name of the procedure used to prepare the sample for analysis and select a sample from its natural (bulk) matrix; (i.e. supercritical fluid extraction). [ASTM E2077-00]

    Parameter: Preparer : String (optional, max. unbounded occurrences)
    Person preparing the sample for analysis.

    Parameter: Percent Volume : Float (optional, max. 1 occurrences)
    Percent volume of the sample.

    Parameter: Volume (Volume: [mL]) : Float (optional, max. 1 occurrences)
    Volume of the sample.

    Parameter: Mass (Mass: [g][mg][g][ng][pg]) : Float (optional, max. 1 occurrences)
    Mass used. [ASTM E1947-98]

    Parameter: Concentration (Concentration: [g/mL][mg/mL][g/mL][ml/L]) : Float (optional, max. 1 occurrences)
    Concentration of sample.

    Parameter: Temperature (Temperature: [C][K][F]) : Float (optional, max. 1 occurrences)
    Sample temperature as introduced, if significantly different from room temperature."

    Category: Substance Description (required, 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: Substance Type : String (optional, max. 1 occurrences)
    Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference

    Parameter: SubstanceID : String (optional, max. 1 occurrences)
    TODO

    Parameter: Lot : String (optional, max. 1 occurrences)
    Lot or batch name/number

    Parameter: Origin : String (optional, max. 1 occurrences)
    Sample source.

    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)
    The mass of one mole of the substance as computed from the molecular formula.

    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. [SMILES]

    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 as described in Appendix IV of the 1985 CAS Index Guide. Examples can be found in Chemical Abstracts indices or the Merck Index. Greek letters are spelled out, and standard ASCII capitals are used for small capitals. Sub-/superscripts are indicated by prefixes / and ^, respectively. Example: alpha-D-glucopyranose, 1-(dihydrogen phosphate). [JCAMP-DX IR]

    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. [JCAMP-DX IR]

    Parameter: InChI : String (optional, max. 1 occurrences)
    InChI key according to InChI Definition v 1.03 or higher. [InChI]

    Parameter: Beilstein Lawson Number : String (optional, max. 1 occurrences)
    The Beilstein Lawson Number is a 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. [Lawson]


    Method Blueprint

    Category: Method Description (optional, max. 1 occurrences)
    Contextual information about the chromatography method.

    Parameter: Method Name : String (optional, max. 1 occurrences)
    Name of the chromatography method used.

    Parameter: Method Reference : String (optional, max. 1 occurrences)
    External reference to chromatography method (e.g. file path to method file, database reference).

    Category: Instrument System Description (optional, max. 1 occurrences)
    Information on the chromatography syste, as a whole.

    Parameter: Type : String (optional, max. 1 occurrences)
    Free text description of chromatography type, e.g. LC, GC, TLC, HPLC.

    Parameter: Description : String (optional, max. 1 occurrences)
    Descriptive text for the chromatography system as a whole.

    Category: Module (optional, max. unbounded occurrences)
    Information on a single component of the chromatography system.

    Parameter: Identifier : String (required, max. 1 occurrences)
    Unique name for the instrument module, e.g., "Column Oven 1", "Pump A", "SK&F00012345"; a referential key for module method information.

    Parameter: Manufacturer : String (optional, max. 1 occurrences)
    Manufacturer of the module.

    Parameter: Model : String (optional, max. 1 occurrences)
    Manufacturer.s module model name.

    Parameter: Serial Number : String (optional, max. 1 occurrences)
    Manufacturer's serial number of the module.

    Parameter: Firmware Version : String (optional, max. 1 occurrences)
    Downloaded firmware version of the module.

    Parameter: Driver Version : String (optional, max. 1 occurrences)
    Instrument control driver version for the module.

    Parameter: Purpose : String (optional, max. 1 occurrences)
    Role or function of the module, e.g., "System Controller", "I/O Box"

    Parameter: Port : String (optional, max. 1 occurrences)
    TODO - Communication port of the module, e.g., COM1, 129.23.4.6.

    Category: Sample Introduction (optional, max. unbounded occurrences)
    Introducton of sample into the instrument system, including manual or autosampler injection.

    Category: Injector Description (required, max. 1 occurrences)
    Information on the Injector.

    Parameter: Injector Identifier : String (optional, max. 1 occurrences)
    Reference to Injector module.

    Parameter: Syringe Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of the syringe, if any.

    Parameter: Syringe Model : String (optional, max. 1 occurrences)
    Manufacturer.s syringe model name.

    Parameter: Loop Volume 1 (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of the first injector loop.

    Parameter: Loop Volume 2 (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of the second injector loop.

    Category: Sample Introduction Method Description (required, max. 1 occurrences)

    Autosampler Command Table Series Set (required)

    Name Number Time Command Description
    Documentation One-based sequential number of the command indicating the order of execution. Time of the autosampler command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Vendor-specific string representation of the command. Human-readable label that can be presented in the command table. A reasonably brief label is recommended.
    Dependencyindependentdependentdependentdependent
    Data Type Int Float String String
    Modalityrequiredoptionalrequiredoptional
    maxOccurs1111
    Plot Scalelinearlinearlinearnone
    Quantity:Units Time : [ms][s][min]
    Allowed Values

    Parameter: Method Name : String (optional, max. 1 occurrences)
    Descriptive name of the sample introduction method. May also be used for the method file name.

    Parameter: Pre Inject Delay Interval (Time: [ms][s][min]) : Float (optional, max. 1 occurrences)
    Pre-run delay at initial instrument conditions to allow system equilibration.

    Parameter: Post Inject Delay Interval (Time: [ms][s][min]) : Float (optional, max. 1 occurrences)
    Post-run delay that defers the next injection by a certain period of time, can be specified per instrument module; may be expressed as .Run Time..

    Parameter: Tray Container Position : String (optional, max. 1 occurrences)
    Position of shelf container that holds the tray or rack. Not applicable to all systems.

    Parameter: Tray Container Type : String (optional, max. 1 occurrences)
    Description of the shelf container.

    Parameter: Sequential Position : Int (optional, max. 1 occurrences)
    MIGHT GO INTO CORE - (e.g. 16). relative to plate/tray

    Parameter: Addressed Position : String (optional, max. 1 occurrences)
    MIGHT GO INTO CORE - (e.g. B4).

    Parameter: Row-Column Position : String (optional, max. 1 occurrences)
    MIGHT GO INTO CORE - (e.g. 2:4; unrestricted delimiter).

    Parameter: Injection Volume (Volume: [mL][L][nL]) : String (optional, max. 1 occurrences)
    Volume of sample to be chromatographed.

    Parameter: Pre Air Gap Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of air gap aspirated prior to the actual sample

    Parameter: Post Air Gap Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of air gap aspirated after the actual sample.

    Parameter: Backing Solvent Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of solvent aspirated prior to the actual sample.

    Parameter: Dwell Time (Time: [ms][s][min]) : Float (optional, max. 1 occurrences)
    Amount of time while the needle tip remains in the sample immediately after the aspirate step.

    Parameter: Syringe Fill Speed (Volume per Time: [mL/s][L/s][nL/s]) : Float (optional, max. 1 occurrences)
    TODO - same as "aspiration speed"

    Parameter: Syringe Filling Strokes : Int (optional, max. 1 occurrences)
    Number of filling strokes to aspirate the sample (min. 1).

    Parameter: Inject Location : String (optional, max. 1 occurrences)
    Effective injection point. Used if multiple injector valves are present.

    Parameter: Injection Speed (Volume per Time: [mL/s][L/s][nL/s]) : Float (optional, max. 1 occurrences)
    TODO

    Parameter: Sample Compartment Temperature (Temperature: [C][F][K]) : Float (optional, max. 1 occurrences)
    Requested temperature for the autosampler compartment.

    Parameter: Loop Offline Trigger (Time: [ms][s][min]) : Float (optional, max. 1 occurrences)
    Time after injection when loop is switched to bypass.

    Parameter: Column Selector Equilibration Time (Time: [ms][s][min]) : Float (optional, max. 1 occurrences)
    Extra equilibration time applied after column switching.

    Category: Washes (optional, max. unbounded occurrences)
    TODO

    Parameter: Timing : String (required, max. 1 occurrences)
    Specifies when the washing step occurs relative to injection.
    Allowed values: Pre-injection, Post-injection

    Parameter: Solvent Description : String (required, max. 1 occurrences)
    Free text description of the wash solvent (or mixture) used.

    Parameter: Solvent Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Volume of the wash solvent (or mixture) used.

    Parameter: Repetitions : Int (required, max. 1 occurrences)
    Wash count.

    Parameter: Part cleaned : String (required, max. 1 occurrences)
    Component of the system the washing step applies to.
    Allowed values: Needle, Valve port

    Category: Inlet (optional, max. 1 occurrences)
    Introduction of sample onto the chromatographic medium. In the Control Table, Rate Change and Hold Time are optional columns that may not be needed in method descriptions.

    Temperature Control Table Series Set (optional)

    Name Event Time Temperature Rate Change Hold Time
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Requested value at time of command. Requested linear value change rate. Requested time to hold requested value, starting at time of command.
    Dependencyindependentdependentdependentdependent
    Data Type Float Float Float Float
    Modalityrequiredrequiredoptionaloptional
    maxOccurs1111
    Plot Scalelinearlinearnonenone
    Quantity:UnitsTime : [min][s]
    Temperature : [C]
    Temperature per Time : [C/min][C/s]
    Time : [min][s]
    Allowed Values

    Flow Control Table Series Set (optional)

    Name Event Time Pressure Pressure Change Rate Flow Change Rate Hold Time
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Requested value at time of command. Requested linear value change rate. Requested linear value change rate. Requested time to hold requested value, starting at time of command.
    Dependencyindependentdependentdependentdependentdependent
    Data Type Float Float Float Float Float
    Modalityrequiredoptionaloptionaloptionaloptional
    maxOccurs11111
    Plot Scalelinearlinearnonenonenone
    Quantity:UnitsTime : [min][s]
    Pressure : [Pa][psig][bar]
    Pressure Change per Time : [Pa/min][psig/min][bar/min][Pa/s][psig/s][bar/s]
    Volume Change per Time : [L/min][mL/s][nL/min][L/min][L/s][mL/s][L/s][nL/s]
    Time : [min][s]
    Allowed Values

    Category: Flow Settings (optional, max. 1 occurrences)

    Parameter: Flow Mode : String (optional, max. 1 occurrences)
    When either constant pressure or constant flow is used then a single Flow or Pressure variable is used. When either ramp flow or ramp pressure is selected, then the Flow Control Table should be used.
    Allowed values: Ramp Flow, Ramp Pressure, Constant Flow, Constant Pressure

    Parameter: Total Flow (flow rate: [mL/min][L/min][L/min]) : Float (optional, max. 1 occurrences)
    Total flow in the inlet, before any split

    Parameter: Split Ratio : String (optional, max. 1 occurrences)
    Output ratio of pre-column split, defined as "split flow : column flow", e.g., "10:1", where column flow := total flow - split flow

    Parameter: Split Flow (Flow Rate: [mL/min][L/min][L/min]) : Float (optional, max. 1 occurrences)
    Flow rate out of pre-column split directed away from the column, typically to waste.

    Parameter: Column Flow (Flow Rate: [L/min][mL/min][L/min]) : Float (optional, max. 1 occurrences)
    Flow rate out of pre-column split directed to column.

    Parameter: Split Vent Purge Time (time: [min][s][ms]) : Float (optional, max. 1 occurrences)
    Time after injection when purge valve is openend to purge the split vent. Used in GC only.

    Parameter: Split Vent Purge Flow (flow rate: [mL/min][L/min][L/min]) : Float (optional, max. 1 occurrences)
    Flow rate for purging the split vent. Used in GC only.

    Parameter: Septum Purge Time (time: [min][s][ms]) : Float (optional, max. 1 occurrences)
    Delay after injection before septum purge valve opens. Valve is closed at time of injection. Used in GC only.

    Parameter: Septum Purge Flow (flow rate: [mL/min][L/min]) : Float (optional, max. 1 occurrences)
    Flow rate through the septum purge valve. Used in GC only.

    Category: Pump (optional, max. unbounded occurrences)
    All solvents combine to equal 100%. Repeat for each pump.

    Control Table Series Set (required)

    Name Event Time Event Name Flow Rate
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Vendor-specific string representation of the command/event. The volume of mobile phase passing through the column in unit time. [Ettre PAC]
    Dependencyindependentdependentdependent
    Data Type Float String Float
    Modalityrequiredrequiredoptional
    maxOccurs111
    Plot Scalelinearnonelinear
    Quantity:UnitsTime : [min][s][ms]
    Flow Rate : [L/min][mL/min][L/min][nL/min]
    Allowed Values

    Parameter: Pump Controller Identifier : String (optional, max. 1 occurrences)
    Reference to pump controller module; name for the pump controller, e.g., "Controller A".

    Parameter: Pump Identifier : String (optional, max. 1 occurrences)
    Reference to pump module; name for the pump, e.g., "Pump A".

    Parameter: Compressibility Factor : Float (optional, max. 1 occurrences)
    Compressibility factor of the solvent the pump should assume. A factor, applying to a homogeneously filled column of uniform diameter, that corrects for the compressibility of the mobile phase in the column. It is also called the Compressibility Correction Factor. Note that this factor may differ between vendors. [Ettre PAC]

    Parameter: Pumping Mode : String (optional, max. 1 occurrences)
    Isocratic Analysis: The procedure in which the composition of the mobile phase remains constant during the elution process. Gradient Elution: The procedure in which the composition of the mobile phase is changed continuously or stepwise during the elution process. [Ettre PAC]
    Allowed values: Gradient, Isocratic

    Parameter: Pressure Minimum (Pressure: [Pa][psig][bar]) : Float (optional, max. 1 occurrences)
    Minimum allowable pressure measured at the pressure transducer.

    Parameter: Pressure Maximum (Pressure: [Pa][psig][bar]) : Float (optional, max. 1 occurrences)
    Maximum allowable pressure measured at the pressure transducer.

    Category: Carrier Gas Control (optional, max. 1 occurrences)

    Carrier Gas Control Table Series Set (required)

    2 alternative choices (required)
    2 alternative choices (optional)
    If present, indicates the change rate between the current and the next event (gradient). If not present, the flow/pressure between two adjacent events is linearly interpolated (connect the dots).
    Name Event Time Pressure Flow Rate Pressure Change Rate Flow Change Rate
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Inlet pressure of the carrier gas. The volume of mobile phase passing through the column in unit time. [Ettre PAC] Use for pressure programming . a procedure in which the inlet pressure of the mobile phase is changed systematically during a part or whole of the separation. [Ettre PAC] Use for flow rate programming . a procedure in which the rate of flow of the mobile phase is changed systematically during a part or the whole of the separation. [Ettre PAC]
    Dependencyindependentdependentdependentdependentdependent
    Data Type Float Float Float Float Float
    Modalityrequiredrequiredrequiredrequiredrequired
    maxOccurs11111
    Plot Scalelinearlinearlinearnonenone
    Quantity:UnitsTime : [min][s]
    Pressure : [Pa][psig][bar]
    Flow Rate : [mL/min][L/min][L/min][nL/min]
    Pressure : [Pa/min][psig/min][bar/min]
    Flow Rate per Time : [mL/s][L/min][L/min][nL/min]
    Allowed Values

    Category: Mixing (optional, max. 1 occurrences)

    Parameter: Mode : String (optional, max. 1 occurrences)
    Mobile phase mixing scheme. With high-pressure mixing, each solvent is delivered to the mixer by a dedicated pump. With low-pressure mixing systems, the mobile phase components are blended before they reach the pump. In hybrid systems, the proportioning valves are mounted directly on the inlet to the pump, with an active check valve used for each solvent. [Modern Liquid Chromatography]
    Allowed values: Low-pressure mixing, High-pressure mixing, Hybrid mixing

    Parameter: Volume (Volume: [mL][L][L]) : Float (required, max. 1 occurrences)
    Volume of the mixing chamber.

    Parameter: Type : String (required, max. 1 occurrences)
    Mixing mechanism used.

    Category: Separation Medium (optional, max. unbounded occurrences)
    Repeat once per separation medium. The stationary phase is the active immobile material within the column that delays the passage of sample components by one of a number of processes or their combination. Inert materials that merely provide physical support for the stationary phase are not part of the stationary phase. [ASTM E1151-93]

    Parameter: Order (sequence: ) : Int (required, max. 1 occurrences)
    Order in which this separation medium is used in the experimental setup. One-based.
    Allowed values: [1 - 9999] (sequence)

    Parameter: Container : String (optional, max. 1 occurrences)
    The particles of the solid stationary phase or the support coated with a liquid stationary phase may fill the whole inside volume of the tube (Packed Column) or be concentrated on or along the inside tube wall leaving an open, unrestricted path for the mobile phase in the middle part of the tube (Open-Tubular Column). In Planar Chromatography, the plane can be a paper, serving as such or impregnated by a substance as the stationary bed (Paper Chromatography, PC) or a layer of solid particles spread on a support, e.g., a glass plate (Thin Layer Chromatography, TLC). [IUPAC Orange Book]
    Allowed values: Packed Column, Open Tubular Column, Plate, Paper, Other

    Parameter: Type : String (optional, max. 1 occurrences)
    Generic description of the stationary phase, e.g. C18, high-purity silica, aluminum oxide

    Parameter: Name : String (optional, max. 1 occurrences)
    Commercial name of the separation medium used.

    Parameter: Description : String (optional, max. 1 occurrences)
    Free text description of the separation medium.

    Parameter: Manufacturer : String (optional, max. 1 occurrences)
    Manufacturer/vendor of the separation medium.

    Parameter: Part Number : String (optional, max. 1 occurrences)
    Manufacturer.s/vendor.s part number for separation medium.

    Parameter: Serial Number : String (optional, max. 1 occurrences)
    Manufacturer.s/vendor.s serial number for separation medium.

    Parameter: Batch Number : String (optional, max. 1 occurrences)
    Manufacturer.s/vendor.s batch number for separation medium.

    Parameter: Container Diameter (Length: [m][mm][cm]) : Float (optional, max. 1 occurrences)
    For column chromatography, this is the column inner diameter. For planar chromatography, use this parameter to describe the width of the medium.

    Parameter: Container Length (Length: [cm][m]) : Float (optional, max. 1 occurrences)
    For column chromatography, this is the column length. For planar chromatography, use this parameter to describe the length of the medium.

    Parameter: Film Thickness (Length: [m][mm][cm]) : Float (optional, max. 1 occurrences)
    Stationary Phase Film Thickness . for example, with open-tubular columns expresses the average thickness of the stationary phase film coated on the inside wall of the tubing.

    Parameter: Particle Size (Length: [m]) : Float (optional, max. 1 occurrences)
    Also known as Particle Diameter (dp): The average diameter of the solid particles. [IUPAC Orange Book]

    Parameter: Pore Size (Length: [.]) : Float (optional, max. 1 occurrences)
    Also known as Pore Radius (rp): The average radius of the pores within the solid particles. [IUPAC Orange Book]

    Category: Oven (optional, max. unbounded occurrences)
    Settings for oven temperature. Repeat once per oven.

    Temperature Control Table Series Set (required)

    Name Event Time Temperature Temperature Change Rate
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Temperature active at event time If present, indicates the temperature change rate between the current and the next event (gradient). If not present, the temperature between two adjacent events is linearly interpolated (connect the dots).
    Dependencyindependentdependentdependent
    Data Type Float Float Float
    Modalityrequiredrequiredoptional
    maxOccurs111
    Plot Scalelinearlinearlinear
    Quantity:UnitsTime : [min][s]
    Temperature : [C]
    Temperature Change per Time : [C/min]
    Allowed Values

    Parameter: Oven Identifier : String (optional, max. 1 occurrences)
    Reference to oven module; name of the oven (e.g. .GC oven.).

    Category: Switch Valve (optional, max. unbounded occurrences)
    Switch valves can be used to select solvents, columns, to divert flows. Repeat once per valve.

    Control Table Series Set (required)

    Name Event Time Switch Valve Event
    Documentation Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value. Event name or valve position
    Dependencyindependentdependent
    Data Type Float String
    Modalityrequiredrequired
    maxOccurs11
    Plot Scalelinearnone
    Quantity:UnitsTime : [min][s]
    Allowed Values

    Parameter: Valve Identifier : String (optional, max. 1 occurrences)
    Reference to valve module; name of valve (e.g. .pre-detector divert valve.).

    Category: Post-column Splitter (optional, max. unbounded occurrences)
    Active or passive flow splitter allowing effluent to be split between detectors.

    Parameter: Post-column Splitter Identifier : String (optional, max. 1 occurrences)
    Reference to post-column splitter module; name of splitter.

    Parameter: Split Type : String (required, max. 1 occurrences)
    Specifies whether the post-column splitter is active or passive.
    Allowed values: Active, Passive

    Parameter: Split Ratio : String (optional, max. 1 occurrences)
    Output ratio of post-column split, defined as "split flow : column flow", e.g., "10:1", where column flow := total flow - split flow.

    Parameter: Split Flow A (Flow Rate: [L/min][mL/min][L/min]) : Float (required, max. 1 occurrences)
    Flow rate out of post-column splitter directed to destination A.

    Parameter: Destination A Identifier : String (required, max. unbounded occurrences)
    Reference to module; name of device (e.g. .UV detector.).

    Parameter: Split Flow B (Flow Rate: [L/min][mL/min][L/min]) : Float (required, max. 1 occurrences)
    Flow rate out of post-column splitter directed to destination B.

    Parameter: Destination B Identifier : String (required, max. unbounded occurrences)
    Reference to module; name of device (e.g. .UV detector.).

    Category: Fraction Collector (optional, max. unbounded occurrences)
    A device for recovering fractional volumes of the column effluent. A fraction collector is attached at the end of a detector or separation container, takes the separated output and places it into individual containers. Fraction collection has 3 modes: Timed Collection, Peak Threshold Collection, and Peak Parameter Collection. It is often, but not always, linked to Peak Table Results. Detector-specific fraction collection parameters need to be defined as part of an extension. [Ettre PAC]

    Parameter: Fraction Collector Identifier : String (optional, max. 1 occurrences)
    Reference to fraction collector module; name of fraction collector (e.g. .waste collector.).

    Category: Fraction Collection (optional, max. 1 occurrences)
    TODO

    Parameter: Start Fractionation (Time: [h][min][s]) : Float (optional, max. 1 occurrences)
    Time the fraction collecting will begin.

    Parameter: End Fractionation (Time: [h][min][s]) : Float (optional, max. 1 occurrences)
    Time the fraction collecting will end.

    Parameter: Max Duration (Time: [h][min][s]) : Float (optional, max. 1 occurrences)
    Maximum duration for each collected fraction.

    Parameter: Trigger Variable : String (required, max. unbounded occurrences)
    Variable that is monitored during the run which triggers the fraction collection, e.g., "intensity at 254 nm" or "drop count" or "time".

    Parameter: Starting Threshold : Float (optional, max. 1 occurrences)
    Peak-based thresholding; threshold to trigger fraction collection start. The fraction collection cannot exceed the Max Duration

    Parameter: Starting Slope : Float (optional, max. 1 occurrences)
    Peak slope-based thresholding; threshold to trigger fraction collection start. The fraction collection cannot exceed the Max Duration

    Parameter: Ending Threshold : Float (optional, max. 1 occurrences)
    Peak-based thresholding; threshold to trigger fraction collection end. The fraction collection cannot exceed the Max Duration

    Parameter: Ending Slope : Float (optional, max. 1 occurrences)
    Peak slope-based thresholding; threshold to trigger fraction collection end. (Negative value!) The fraction collection cannot exceed the Max Duration.

    Category: Analog-to-Digital Converter Channel (optional, max. 1 occurrences)

    Parameter: Analog-to-Digital Converter Identifier : String (required, max. 1 occurrences)
    Reference to analog-to-digital converter (ADC) module; name of the ADC (e.g. .computer ADC.).

    Parameter: Channel Identifier : String (optional, max. 1 occurrences)
    Name or number of the ADC module channel.

    Parameter: Description : String (optional, max. 1 occurrences)
    Description of this ADC channel.

    Parameter: Sampling Rate (Frequency: [Hz]) : Float (optional, max. 1 occurrences)
    Number of samples per unit time.

    Parameter: Input Offset (Voltage: [V]) (Current: [A][mA]) : Float (optional, max. 1 occurrences)
    Voltage or current offset to add to signal prior to digitization. May be negative.

    Parameter: Input Multiplier : Float (optional, max. 1 occurrences)
    Gain or attenuation factor to apply to signal prior to digitization. This multiplication is reflected in the raw data.

    Parameter: Viewing Scale Factor : Float (optional, max. 1 occurrences)
    Factor to apply to acquired signal when viewing. This factor is not reflected in the raw data but will be applied by the viewer application.

    Parameter: Viewing Unit : String (optional, max. 1 occurrences)
    Unit to display the acquired data in when viewing.

    Parameter: Start Time (Time: [min][s]) : Float (required, max. 1 occurrences)
    Time the acquisition starts, relative to injection.

    Parameter: End Time (Time: [min][s]) : Float (required, max. 1 occurrences)
    Time the acquisition ends, relative to injection.

    Parameter: Range Start (Voltage: [V]) (Current: [A][mA]) : Float (required, max. 1 occurrences)
    Lower end of input range. Use negative values for negative polarity.

    Parameter: Range End (Voltage: [V]) (Current: [A][mA]) : Float (required, max. 1 occurrences)
    Upper end of input range. Use negative values for negative polarity.

    Parameter: Analog-to-Digital Converter Delay Interval (Time: [min][s]) : Float (optional, max. 1 occurrences)
    Time of acquisition start relative to the time of injection.

    Result Blueprints

    Separation Monitoring Result

    Monitoring data of chromatographic run. Detector readings are stored in child ExperimentSteps under this Result element.

    Separation Monitoring Series Set (required)

    Name Time Inlet Pressure Column Temperature Inlet Temperature Flow Rate % Mobile Phase
    Documentation Master timeline for chromatography-related experiments (whether detectors are used or not). Everything in the run is synchronized against this timeline. t=0 represents the time of injection. Measured inlet pressure. Sometimes called System Pressure. Separation Temperature - The temperature of the chromatographic bed under isothermal operation. In column chromatography it is called the Column Temperature. [IUPAC Orange Book] The temperature within the injection device. [IUPAC Orange Book] The volume of mobile phase passing through the column in unit time. [Ettre PAC] Percent ratio of mobile phase. Use one Series per phase, correlating to the order in which the mobile phase Samples are defined.
    Dependencyindependentdependentdependentdependentdependentdependent
    Data Type Float Float Float Float Float Float
    Modalityrequiredoptionaloptionaloptionaloptionaloptional
    maxOccurs11111unbounded
    Plot Scalelinearlinearlinearlinearlinearlinear
    Quantity:UnitsTime : [ms][s][min]
    Pressure : [Pa][bar][psig][kgf/cm]
    Temperature : [C][K][F]
    Temperature : [C][K][F]
    Flow Rate : [L/min][mL/min][L/min][nL/min]
    Percent : [%]
    Allowed Values

    Parameters

    Category: Injection Details (optional, max. 1 occurrences)

    Parameter: Injection Volume (Volume: [mL][L][nL]) : Float (optional, max. 1 occurrences)
    Actual injection volume

    Bibliography

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    ASTM E135-09
    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
    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
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    ASTM Standard E1947-98 (2009): Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data, DOI: 10.1520/E1947-98R09
    ASTM E2077-00 - 25 references
    ASTM Standard E2077-00 (2005): Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data, DOI: 10.1520/E2077-00R05
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    Bertie Vib Spec
    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.
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    Ettre PAC - 10 references
    L.S. Ettre, "Nomenclature for Chromatography", Pure & Appl. Chem. 1993, Vol. 65, No. 4, pp. 819-872
    IUPAC Gold Book - 1 reference
    IUPAC Compendium of Chemical Terminology (Gold Book), Electronic Version 2.2, IUPAC, 2010; see http://goldbook.iupac.org/
    IUPAC Orange Book - 6 references
    IUPAC Compendium on Analytical Nomenclature (The Orange Book), Web Edition, IUPAC, 2002; see http://old.iupac.org/publications/analytical_compendium/.
    ASTM E1151-93 - 1 reference
    ASTM Standard E1151-93: Standard Practice for Ion Chromatography Terms and Relationships, DOI: 10.1520/E1151-93
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