Method Categories (13)
Sample Role | Sample Flow | Modality | maxOccurs | Inheritable |
---|---|---|---|---|
Test Sample | consumed | required | 1 | |
Mobile Phase | consumed | optional | unbounded | |
Sample Collected | produced | optional | unbounded | |
Wash Solvent Weak | consumed | optional | unbounded | |
Wash Solvent Strong | consumed | optional | unbounded |
Sample Flow | consumed |
Modality | required |
maxOccurs | 1 |
Inheritable |
Category: Description (required, max. 1 occurrences)
Parameters describing the test sample
Parameter:
Descriptive Name : String (optional, max. 1 occurrences)
Common, trade, or other names.
Parameter:
Mass (Mass: [mg]) : Float (optional, max. 1 occurrences)
Mass of the sample used to prepare the test material.
Parameter:
Volume (Volume: [mL][L]) : Float (optional, max. 1 occurrences)
Volume of the sample used to prepare the test material.
Parameter:
Concentration (Concentration: [mg/mL][mL/mL][µg/g][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][µg/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]
Sample Flow | consumed |
Modality | optional |
maxOccurs | unbounded |
Inheritable |
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][µg][ng][pg]) : Float (optional, max. 1 occurrences)
Mass used. [ASTM E1947-98]
Parameter:
Concentration (Concentration: [g/mL][mg/mL][µg/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 Flow | produced |
Modality | optional |
maxOccurs | unbounded |
Inheritable |
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][µg][ng][pg]) : Float (optional, max. 1 occurrences)
Mass used. [ASTM E1947-98]
Parameter:
Concentration (Concentration: [g/mL][mg/mL][µg/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/cm²]) : 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]
Sample Flow | consumed |
Modality | optional |
maxOccurs | unbounded |
Inheritable |
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][µg][ng][pg]) : Float (optional, max. 1 occurrences)
Mass used. [ASTM E1947-98]
Parameter:
Concentration (Concentration: [g/mL][mg/mL][µg/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]
Sample Flow | consumed |
Modality | optional |
maxOccurs | unbounded |
Inheritable |
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][µg][ng][pg]) : Float (optional, max. 1 occurrences)
Mass used. [ASTM E1947-98]
Parameter:
Concentration (Concentration: [g/mL][mg/mL][µg/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]
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][µL][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][µL][nL]) : Float (optional, max. 1 occurrences)
Volume of the first injector loop.
Parameter:
Loop Volume 2 (Volume: [mL][µL][nL]) : Float (optional, max. 1 occurrences)
Volume of the second injector loop.
Category: Sample Introduction Method Description (required, max. 1 occurrences)
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. |
Dependency | independent | dependent | dependent | dependent |
Data Type | Int | Float | String | String |
Modality | required | optional | required | optional |
maxOccurs | 1 | 1 | 1 | 1 |
Plot Scale | linear | linear | linear | none |
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][µL][nL]) : String (optional, max. 1 occurrences)
Volume of sample to be chromatographed.
Parameter:
Pre Air Gap Volume (Volume: [mL][µL][nL]) : Float (optional, max. 1 occurrences)
Volume of air gap aspirated prior to the actual sample
Parameter:
Post Air Gap Volume (Volume: [mL][µL][nL]) : Float (optional, max. 1 occurrences)
Volume of air gap aspirated after the actual sample.
Parameter:
Backing Solvent Volume (Volume: [mL][µL][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][µL/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][µL/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][µL][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.
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. |
Dependency | independent | dependent | dependent | dependent |
Data Type | Float | Float | Float | Float |
Modality | required | required | optional | optional |
maxOccurs | 1 | 1 | 1 | 1 |
Plot Scale | linear | linear | none | none |
Quantity:Units | Time
:
[min][s] | Temperature
:
[°C] | Temperature per Time
:
[°C/min][°C/s] | Time
:
[min][s] |
Allowed Values |
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. |
Dependency | independent | dependent | dependent | dependent | dependent |
Data Type | Float | Float | Float | Float | Float |
Modality | required | optional | optional | optional | optional |
maxOccurs | 1 | 1 | 1 | 1 | 1 |
Plot Scale | linear | linear | none | none | none |
Quantity:Units | Time
:
[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
:
[µL/min²][mL/s²][nL/min²][L/min²][µL/s²][mL/s][L/s²][nL/s²] | 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][µL/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][µL/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: [µL/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][µL/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.
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] |
Dependency | independent | dependent | dependent |
Data Type | Float | String | Float |
Modality | required | required | optional |
maxOccurs | 1 | 1 | 1 |
Plot Scale | linear | none | linear |
Quantity:Units | Time
:
[min][s][ms] |
Flow Rate
:
[L/min][mL/min][µL/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)
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] |
Dependency | independent | dependent | dependent | dependent | dependent |
Data Type | Float | Float | Float | Float | Float |
Modality | required | required | required | required | required |
maxOccurs | 1 | 1 | 1 | 1 | 1 |
Plot Scale | linear | linear | linear | none | none |
Quantity:Units | Time
:
[min][s] | Pressure
:
[Pa][psig][bar] | Flow Rate
:
[mL/min][L/min][µL/min][nL/min] | Pressure
:
[Pa/min][psig/min][bar/min] | Flow Rate per Time
:
[mL/s²][L/min²][µL/min²][nL/min²] |
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][µL][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: [µm][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: [µm][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: [µm]) : 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.
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). |
Dependency | independent | dependent | dependent |
Data Type | Float | Float | Float |
Modality | required | required | optional |
maxOccurs | 1 | 1 | 1 |
Plot Scale | linear | linear | linear |
Quantity:Units | Time
:
[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.
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 |
Dependency | independent | dependent |
Data Type | Float | String |
Modality | required | required |
maxOccurs | 1 | 1 |
Plot Scale | linear | none |
Quantity:Units | Time
:
[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: [µL/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: [µL/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.
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. |
Dependency | independent | dependent | dependent | dependent | dependent | dependent |
Data Type | Float | Float | Float | Float | Float | Float |
Modality | required | optional | optional | optional | optional | optional |
maxOccurs | 1 | 1 | 1 | 1 | 1 | unbounded |
Plot Scale | linear | linear | linear | linear | linear | linear |
Quantity:Units | Time
:
[ms][s][min] | Pressure
:
[Pa][bar][psig][kgf/cm²] | Temperature
:
[°C][K][°F] | Temperature
:
[°C][K][°F] | Flow Rate
:
[L/min][mL/min][µL/min][nL/min] | Percent
:
[%] |
Allowed Values |
Category: Injection Details (optional, max. 1 occurrences)
Parameter:
Injection Volume (Volume: [mL][µL][nL]) : Float (optional, max. 1 occurrences)
Actual injection volume