Permalink
Switch branches/tags
Find file Copy path
Fetching contributors…
Cannot retrieve contributors at this time
1686 lines (1684 sloc) 115 KB
<?xml version="1.0" encoding="UTF-8"?>
<!-- NOTES AND QUESTIONS
- Mass - what about moles rather than kg. Or do we mean weight not mass? Mass supllied or mass measured?
- Does chromatography need allowable values on phase?
- Storage Information and Storage Location definitions redundant in UV-Vis (especially Sample and Substance)
- Molecular Mass or Average Molecular Mass - Wikipedia recommends molar mass and I agree as this is computed
- Need a Sample Parameters module?
- Table column titles: now space delimited? One word translated into variables more easily. Space is user friendly.
- Start - End, or Begin - End and Start - Stop
- Fraction table - need to be able to reference a Peak Table !!!!!!!! But how? Possibly just by time
- Timestamp not Time Stamp?
- Avoiding shorthand <Parameter/>
- Help with maxOccurs 1 or unbounded in categories, parameters, SeriesSet etc.
- Tabular Series dependency="independent" or leave blank?
- Does fraction collecting need to move over to Detector technique? UV and Mass-based fractionation parameters are different and rather closely aligned with Detector.
- are these real time or post-processing :-)
MFB Feb 13, 2009
- SAMPLES - completed (notes from Dale's design)
- Need UniformSampling boolean under injection?
- Autosampler position (tray carrier, tray, vial)
- Supplier ? or is that Source?
- Check that it is OK that we omitted BolingPoint, MeltingPoint, Refractive Index
- So we need Substance Number?
- Do we need Substance concentration if we have Sample concentration? Probably
- Do we need Disposal, Handling precautions, storage, lot, etc for Substance if we have them in Sample? Might need Lot
- Added Lot and Origin for Substance under Sample
- Readback data in CategorySet not in SeriesSet as it is not a sample measurement
- I think Inlet in Dale's design needs review is this GC and LC or just one?
- check Activated Position (now unbounded)
INJECTION
SAMPLE REFRENCE SET - part of Samples
CONTROL METHOD
-
-->
<!DOCTYPE Technique SYSTEM "animl_unit_entities.dtd">
<Technique name="Chromatography" version="0.90" extension="false" xmlns="urn:org:astm:animl:schema:technique:draft:0.90" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="urn:org:astm:animl:schema:technique:draft:0.90 http://schemas.animl.org/current/animl-technique.xsd">
<Documentation literatureReferenceID="IUPAC Orange Book">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.</Documentation>
<!-- -->
<!-- * Sample Roles *-->
<!-- ================== -->
<SampleRoleBlueprint name="Test Sample" samplePurpose="consumed" modality="required" maxOccurs="1" inheritable="true">
<Documentation literatureReferenceID="Ettre PAC">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.</Documentation>
<CategoryBlueprint name="Description" modality="required" maxOccurs="1">
<Documentation>Parameters describing the test sample</Documentation>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Mass of the sample used to prepare the test material.</Documentation>
<Quantity name="Mass">
&mg;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the sample used to prepare the test material.</Documentation>
<Quantity name="Volume">
&mL; &L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Concentration of sample in solvent, if applicable.</Documentation>
<Quantity name="Concentration">
&mg_per_mL; &mL_per_mL; &ug_per_g; &mol_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="State" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">Phase of matter of the sample.</Documentation>
<AllowedValue>
<S>solid</S>
</AllowedValue>
<AllowedValue>
<S>amorphous solid</S>
</AllowedValue>
<AllowedValue>
<S>crystalline solid</S>
</AllowedValue>
<AllowedValue>
<S>liquid</S>
</AllowedValue>
<AllowedValue>
<S>liquid crystal</S>
</AllowedValue>
<AllowedValue>
<S>gas</S>
</AllowedValue>
<AllowedValue>
<S>supercritical fluid</S>
</AllowedValue>
<AllowedValue>
<S>colloid</S>
</AllowedValue>
<AllowedValue>
<S>plasma</S>
</AllowedValue>
<AllowedValue>
<S>crystal</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Disposal Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Sample disposal procedure, also in accordance with the U.S. Department of Labor Occupational Safety and Health Administration (OSHA) regulations.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Handling Precautions" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Any safety issues which are of concern when the sample is manually handled.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Information" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Storage conditions for the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Location where sample is stored.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Receipt Time Stamp" parameterType="DateTime" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparation Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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: &quot;supercritical fluid extraction.&quot;.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Pressure" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="IUPAC Gold Book">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.</Documentation>
<Quantity name="Pressure">
&Pa; &psig; &bar;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">Sample temperature if significantly different from room temperature.</Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Density" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">Density of the test sample.</Documentation>
<Quantity name="Density">
&g_per_cm3;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Lot or Batch Name/Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin/Supplier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Origin of sample, or supplier/manufacturer of reagent</Documentation>
</ParameterBlueprint>
<CategoryBlueprint name="Boiling Point" maxOccurs="1" modality="optional">
<Documentation>Temperature at which the vapor pressure of the sample equals ambient pressure under equilibrium boiling conditions.</Documentation>
<ParameterBlueprint name="Minimum Temperature" parameterType="Float" modality="required" maxOccurs="1">
<Documentation>Lower bound of boiling temperature range. Use only this value if sample has an actual boiling "point".</Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Maximum Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Upper bound of boiling temperature range. </Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Pressure" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Pressure at which the boiling point has been determined. If not given, ambient pressure is assumed.</Documentation>
<Quantity name="Pressure">
&Pa; &psig; &bar;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Melting Point" maxOccurs="1" modality="optional">
<Documentation literatureReferenceID="ASTM E1142-07">In a phase diagram, the temperature at which the liquidus and solidus coincide at an invariant point.</Documentation>
<ParameterBlueprint name="Minimum Temperature" parameterType="Float" modality="required" maxOccurs="1">
<Documentation>Lower bound of melting temperature range. Use only this value if sample has an actual melting "point".</Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Maximum Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Upper bound of melting temperature range.</Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Refractive Index" maxOccurs="1" modality="optional">
<Documentation literatureReferenceID="ASTM E131-05">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.</Documentation>
<ParameterBlueprint name="Refractive Index" parameterType="Float" modality="required" maxOccurs="1">
<Documentation>Refractive index of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Temperature at which the refractive index has been determined.</Documentation>
<Quantity name="Temperature">
&K; &degC; &degF;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Wavelength" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Wavelength at which the refractive index has been determined. If not given, the Sodium-D line is assumed.</Documentation>
<Quantity name="Length">
&nm;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Substance Description" modality="optional" maxOccurs="unbounded">
<Documentation>Parameters describing a substance in the sample. A sample may contain multiple substances.</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>User-assigned substance name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">Concentration of known components and impurities.</Documentation>
<Quantity name="Concentration">
&mg_per_mL; &mL_per_mL; &ug_per_g; &mol_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Molecular Formula" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molar Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>The mass of one mole of the substance as computed from the molecular formula.</Documentation>
<Quantity name="Molar Mass">
&g_per_mol;
</Quantity>
</ParameterBlueprint>
<CategoryBlueprint name="Chemical Structure" maxOccurs="1" modality="optional">
<Documentation>Description of the chemical structure</Documentation>
<ParameterBlueprint name="SMILES" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Wiswesser" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Wiswesser">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="MOL File" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure expressed as MOL File.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CML" parameterType="EmbeddedXML" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CML">Chemical structure expressed in the Chemical Markup Language (CML).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Identifier" maxOccurs="1" modality="optional">
<Documentation>Set of different identifiers describing a substance.</Documentation>
<ParameterBlueprint name="CAS Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CAS">Name according to Chemical Abstracts naming conventions.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CAS Registry Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">IUPAC International Chemical Identifier of the substance.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI Key" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">Hash value of IUPAC International Chemical Identifier of the substance.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Beilstein Lawson Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Lawson">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.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
</SampleRoleBlueprint>
<SampleRoleBlueprint name="Mobile Phase" samplePurpose="consumed" modality="optional" maxOccurs="unbounded" inheritable="false">
<Documentation literatureReferenceID="Ettre PAC">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.</Documentation>
<CategoryBlueprint name="Identification" modality="required" maxOccurs="1">
<ParameterBlueprint name="Phase Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Unique identifier for this mobile phase, typically a single character, e.g. A, B, C, ...</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Description" modality="required" maxOccurs="1">
<Documentation>Parameters describing the sample.</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">User-assigned name of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin/Supplier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Disposal Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Handling Precautions" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Safety issues which are of concern when the sample is manually handled.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Information" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Description of the storage conditions for the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Location where sample is stored.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Receipt Timestamp" parameterType="DateTime" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparation Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparer" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Person preparing the sample for analysis.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Percent Volume" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Percent volume of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the sample.</Documentation>
<Quantity name="Volume">
&mL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">Mass used.</Documentation>
<Quantity name="Mass">
&g; &mg; &ug; &ng; &pg;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Concentration of sample.</Documentation>
<Quantity name="Concentration">
&g_per_mL; &mg_per_mL;&ug_per_mL;&mL_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Sample temperature as introduced, if significantly different from room temperature."</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Substance Description" modality="required" maxOccurs="unbounded">
<Documentation>Parameters describing a substance in the sample. A sample may contain multiple substances</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>User-assigned substance name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance ID" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Proprietary substance identifier.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molecular Formula" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molar Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>The mass of one mole of the substance as computed from the molecular formula.</Documentation>
<Quantity name="Molar Mass">
&g_per_mol;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Structure" maxOccurs="1" modality="optional">
<Documentation>Description of the chemical structure</Documentation>
<ParameterBlueprint name="SMILES" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Wiswesser" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Wiswesser">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="MOL File" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure expressed as MOL File.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CML" parameterType="EmbeddedXML" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CML">Chemical structure expressed in the Chemical Markup Language (CML).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Identifier" maxOccurs="1" modality="optional">
<Documentation>Set of different identifiers describing a substance.</Documentation>
<ParameterBlueprint name="CAS Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CAS Registry Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">InChI key according to InChI Definition v 1.03 or higher.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Beilstein Lawson Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Lawson">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.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</SampleRoleBlueprint>
<SampleRoleBlueprint name="Sample Collected" samplePurpose="produced" modality="optional" maxOccurs="unbounded" inheritable="false">
<Documentation>Description of fractionated samples collected.</Documentation>
<CategoryBlueprint name="Description" modality="required" maxOccurs="1">
<Documentation>Parameters describing the sample.</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">User-assigned name of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin/Supplier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Disposal Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Handling Precautions" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Safety issues which are of concern when the sample is manually handled.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Information" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Description of the storage conditions for the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Location where sample is stored.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Receipt Timestamp" parameterType="DateTime" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparation Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparer" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Person preparing the sample for analysis.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Percent Volume" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Percent volume of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the sample.</Documentation>
<Quantity name="Volume">
&mL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">Mass used.</Documentation>
<Quantity name="Mass">
&g; &mg;&ug; &ng;&pg;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Concentration of sample.</Documentation>
<Quantity name="Concentration">
&g_per_mL; &mg_per_mL;&ug_per_mL; &mL_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="State" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">Phase of matter of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Pressure" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Sample pressure as introduced.</Documentation>
<Quantity name="Pressure">
&Pa;&psig;&bar;&kg_per_cm2;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Sample temperature as introduced, if significantly different from room temperature."</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Substance Description" modality="required" maxOccurs="unbounded">
<Documentation>Parameters describing a substance in the sample. A sample may contain multiple substances</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>User-assigned substance name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance ID" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Proprietary substance identifier.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molecular Formula" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molar Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>The mass of one mole of the substance as computed from the molecular formula.</Documentation>
<Quantity name="Molar Mass">
&g_per_mol;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Structure" maxOccurs="1" modality="optional">
<Documentation>Description of the chemical structure</Documentation>
<ParameterBlueprint name="SMILES" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Wiswesser" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Wiswesser">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="MOL File" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure expressed as MOL File.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CML" parameterType="EmbeddedXML" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CML">Chemical structure expressed in the Chemical Markup Language (CML).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Identifier" maxOccurs="1" modality="optional">
<Documentation>Set of different identifiers describing a substance.</Documentation>
<ParameterBlueprint name="CAS Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CAS Registry Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">InChI key according to InChI Definition v 1.03 or higher.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Beilstein Lawson Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Lawson">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.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</SampleRoleBlueprint>
<SampleRoleBlueprint name="Wash Solvent Weak" samplePurpose="consumed" modality="optional" maxOccurs="unbounded" inheritable="false">
<Documentation>Second injector solvent wash</Documentation>
<CategoryBlueprint name="Description" modality="required" maxOccurs="1">
<Documentation>Parameters describing the sample.</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">User-assigned name of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin/Supplier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Disposal Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Handling Precautions" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Safety issues which are of concern when the sample is manually handled.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Information" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Description of the storage conditions for the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Location where sample is stored.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Receipt Timestamp" parameterType="DateTime" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparation Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparer" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Person preparing the sample for analysis.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Percent Volume" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Percent volume of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the sample.</Documentation>
<Quantity name="Volume">
&mL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">Mass used.</Documentation>
<Quantity name="Mass">
&g;&mg;&ug;&ng;&pg;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Concentration of sample.</Documentation>
<Quantity name="Concentration">
&g_per_mL;&mg_per_mL;&ug_per_mL;&mL_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Sample temperature ias introduced, f significantly different from room temperature."</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Substance Description" modality="required" maxOccurs="unbounded">
<Documentation>Parameters describing a substance in the sample. A sample may contain multiple substances</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>User-assigned substance name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance ID" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Proprietary substance identifier.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molecular Formula" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molar Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>The mass of one mole of the substance as computed from the molecular formula.</Documentation>
<Quantity name="Molar Mass">
&g_per_mol;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Structure" maxOccurs="1" modality="optional">
<Documentation>Description of the chemical structure</Documentation>
<ParameterBlueprint name="SMILES" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Wiswesser" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Wiswesser">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="MOL File" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure expressed as MOL File.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CML" parameterType="EmbeddedXML" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CML">Chemical structure expressed in the Chemical Markup Language (CML).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Identifier" maxOccurs="1" modality="optional">
<Documentation>Set of different identifiers describing a substance.</Documentation>
<ParameterBlueprint name="CAS Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CAS Registry Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">InChI key according to InChI Definition v 1.03 or higher.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Beilstein Lawson Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Lawson">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.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</SampleRoleBlueprint>
<SampleRoleBlueprint name="Wash Solvent Strong" samplePurpose="consumed" modality="optional" maxOccurs="unbounded" inheritable="false">
<Documentation>First injector solvent wash</Documentation>
<CategoryBlueprint name="Description" modality="required" maxOccurs="1">
<Documentation>Parameters describing the sample.</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">User-assigned name of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin/Supplier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Disposal Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Handling Precautions" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Safety issues which are of concern when the sample is manually handled.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Information" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">Description of the storage conditions for the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Storage Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Location where sample is stored.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Receipt Timestamp" parameterType="DateTime" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparation Procedure" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E2077-00">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Preparer" parameterType="String" modality="optional" maxOccurs="unbounded">
<Documentation>Person preparing the sample for analysis.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Percent Volume" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Percent volume of the sample.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the sample.</Documentation>
<Quantity name="Volume">
&mL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="ASTM E1947-98">Mass used.</Documentation>
<Quantity name="Mass">
&g;&mg;&ug;&ng;&pg;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Concentration" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Concentration of sample.</Documentation>
<Quantity name="Concentration">
&g_per_mL;&mg_per_mL;&ug_per_mL;&mL_per_L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Sample temperature as introduced, if significantly different from room temperature."</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Substance Description" modality="required" maxOccurs="unbounded">
<Documentation>Parameters describing a substance in the sample. A sample may contain multiple substances</Documentation>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>User-assigned substance name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Descriptive Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Common, trade, or other names.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Description of a substance in the introduced sample. Generally this is what the experiment is looking for or a calibration reference</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Substance ID" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Proprietary substance identifier.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Lot" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Lot or batch name/number</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Origin" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Sample source.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molecular Formula" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Molar Mass" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>The mass of one mole of the substance as computed from the molecular formula.</Documentation>
<Quantity name="Molar Mass">
&g_per_mol;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Structure" maxOccurs="1" modality="optional">
<Documentation>Description of the chemical structure</Documentation>
<ParameterBlueprint name="SMILES" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure as a string using the Simplified Molecular Input Line Entry System (SMILES) syntax.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Wiswesser" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Wiswesser">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="MOL File" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="SMILES">Chemical structure expressed as MOL File.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CML" parameterType="EmbeddedXML" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="CML">Chemical structure expressed in the Chemical Markup Language (CML).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Chemical Identifier" maxOccurs="1" modality="optional">
<Documentation>Set of different identifiers describing a substance.</Documentation>
<ParameterBlueprint name="CAS Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">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).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="CAS Registry Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="JCAMP-DX IR">CAS Registry Numbers for many compounds can be found in Chemical Abstracts indices, Merck Index, or CAS ONLINE.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="InChI" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="InChI">InChI key according to InChI Definition v 1.03 or higher.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Beilstein Lawson Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Lawson">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.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</SampleRoleBlueprint>
<!-- -->
<!-- * Methods * -->
<!-- ================== -->
<MethodBlueprint>
<CategoryBlueprint name="Method Description" modality="optional">
<Documentation>Contextual information about the chromatography method.</Documentation>
<ParameterBlueprint name="Method Name" parameterType="String" modality="optional">
<Documentation>Name of the chromatography method used.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Method Reference" parameterType="String" modality="optional">
<Documentation>External reference to chromatography method (e.g. file path to method file, database reference).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Instrument System Description" modality="optional" maxOccurs="1">
<Documentation>Information on the chromatography system, as a whole.</Documentation>
<ParameterBlueprint name="Type" parameterType="String" modality="optional">
<Documentation>Free text description of chromatography type, e.g. LC, GC, TLC, HPLC.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Description" parameterType="String" modality="optional">
<Documentation>Descriptive text for the chromatography system as a whole.</Documentation>
</ParameterBlueprint>
<CategoryBlueprint name="Module" modality="optional" maxOccurs="unbounded">
<Documentation>Information on a single component of the chromatography system.</Documentation>
<ParameterBlueprint name="Identifier" parameterType="String" modality="required" maxOccurs="1">
<Documentation>Unique name for the instrument module, e.g., "Column Oven 1", "Pump A", "SK&amp;F00012345"; a referential key for module method information.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Manufacturer" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer of the module.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Model" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer’s module model name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Serial Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer's serial number of the module.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Firmware Version" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Firmware version of the module.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Driver Version" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Instrument control driver version for the module.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Purpose" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Role or function of the module, e.g., "System Controller", "I/O Box"</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Port" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Communication port of the module, e.g., COM1, 129.23.4.6.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
<!-- Sciex Analyst CTC PAL Autosampler Method, Waters Acquity Autosampler -->
<CategoryBlueprint name="Sample Introduction" modality="optional" maxOccurs="unbounded">
<Documentation>Introduction of sample into the instrument system. Includes manual or autosampler injection.</Documentation>
<CategoryBlueprint name="Injector Description">
<Documentation>Information on the Injector.</Documentation>
<ParameterBlueprint name="Injector Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to Injector module.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Syringe Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the syringe, if any.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Syringe Model" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer’s syringe model name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Loop Volume 1" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the first injector loop.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Loop Volume 2" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Volume of the second injector loop.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Sample Introduction Method Description">
<SeriesSetBlueprint name="Autosampler Command Table">
<SeriesBlueprint name="Number" seriesType="Int" dependency="independent" modality="required">
<Documentation>
One-based sequential number of the command indicating the order of execution.
</Documentation>
</SeriesBlueprint>
<SeriesBlueprint name="Time" seriesType="Numeric" dependency="dependent" modality="optional">
<Documentation>
Time of the autosampler command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.
</Documentation>
<Quantity name="Time">
&ms; &s; &min;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Command" seriesType="String" dependency="dependent" modality="required">
<Documentation>
Vendor-specific string representation of the command.
</Documentation>
</SeriesBlueprint>
<SeriesBlueprint name="Description" seriesType="String" dependency="dependent" modality="optional" plotScale="none">
<Documentation>
Human-readable label that can be presented in the command table. A reasonably brief label is recommended.
</Documentation>
</SeriesBlueprint>
</SeriesSetBlueprint>
<ParameterBlueprint name="Method Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Descriptive name of the sample introduction method. May also be used for the method file name.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Pre Inject Delay Interval" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Pre-run delay at initial instrument conditions to allow system equilibration.</Documentation>
<Quantity name="Time">
&ms;&s;&min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Post Inject Delay Interval" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>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”.</Documentation>
<Quantity name="Time">
&ms;&s;&min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Tray Container Position" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Position of shelf container that holds the tray or rack. Not applicable to all systems.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Tray Container Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Description of the shelf container.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Injection Volume" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Volume of sample to be chromatographed.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Pre Air Gap Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of air gap aspirated prior to the actual sample</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Post Air Gap Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of air gap aspirated after the actual sample.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Backing Solvent Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of solvent aspirated prior to the actual sample.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Dwell Time" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Amount of time while the needle tip remains in the sample immediately after the aspirate step.</Documentation>
<Quantity name="Time">
&ms;&s;&min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Syringe Fill Speed" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of fluid aspirated per unit time.</Documentation>
<Quantity name="Volume per Time">
&mL_per_s; &uL_per_s; &nL_per_s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Syringe Filling Strokes" parameterType="Int" modality="optional" maxOccurs="1">
<Documentation>Number of filling strokes to aspirate the sample (min. 1).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Inject Location" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Effective injection point. Used if multiple injector valves are present.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Injection Speed" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of fluid dispensed per unit time.</Documentation>
<Quantity name="Volume per Time">
&mL_per_s; &uL_per_s; &nL_per_s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Sample Compartment Temperature" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Requested temperature for the autosampler compartment.</Documentation>
<Quantity name="Temperature">
&degC;&degF;&K;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Loop Offline Trigger" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Time after injection when loop is switched to bypass.</Documentation>
<Quantity name="Time">
&ms;&s;&min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Column Selector Equilibration Time" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Extra equilibration time applied after column switching.</Documentation>
<Quantity name="Time">
&ms;&s;&min;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Washes" modality="optional" maxOccurs="unbounded">
<Documentation>Component cleaning aimed to avoid mass transfer.</Documentation>
<ParameterBlueprint name="Timing" parameterType="String" modality="required" maxOccurs="1">
<Documentation>Specifies when the washing step occurs relative to injection.</Documentation>
<AllowedValue>
<S>Pre-injection</S>
</AllowedValue>
<AllowedValue>
<S>Post-injection</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Solvent Description" parameterType="String" modality="required" maxOccurs="1">
<Documentation>Free text description of the wash solvent (or mixture) used.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Solvent Volume" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Volume of the wash solvent (or mixture) used.</Documentation>
<Quantity name="Volume">
&mL;&uL;&nL;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Repetitions" parameterType="Int" modality="required" maxOccurs="1">
<Documentation>Wash count.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Part cleaned" parameterType="String" modality="required" maxOccurs="1">
<Documentation>Component of the system to which the washing step applies.</Documentation>
<AllowedValue>
<S>Needle</S>
</AllowedValue>
<AllowedValue>
<S>Valve port</S>
</AllowedValue>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Inlet" modality="optional" maxOccurs="1">
<Documentation>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.</Documentation>
<SeriesSetBlueprint name="Temperature Control Table" modality="optional">
<SeriesBlueprint name="Event Time" seriesType="Numeric" plotScale="linear" dependency="independent" modality="required">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Temperature" seriesType="Float" plotScale="linear" dependency="dependent" modality="required">
<Documentation>Requested value at time of command.</Documentation>
<Quantity name="Temperature">
&degC;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Rate Change" seriesType="Float" plotScale="none" dependency="dependent" modality="optional">
<Documentation>Requested linear value change rate.</Documentation>
<Quantity name="Temperature per Time">
&degC_per_min; &degC_per_s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Hold Time" seriesType="Numeric" plotScale="none" dependency="dependent" modality="optional">
<Documentation>Requested time to hold requested value, starting at time of command.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
</SeriesSetBlueprint>
<SeriesSetBlueprint name="Flow Control Table" modality="optional">
<Documentation>Generic chromatograph flow control.</Documentation>
<SeriesBlueprint name="Event Time" seriesType="Numeric" plotScale="linear" dependency="independent" modality="required">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Pressure" seriesType="Float" plotScale="linear" dependency="dependent" modality="optional" maxOccurs="1">
<Documentation>Requested value at time of command.</Documentation>
<Quantity name="Pressure">
&Pa;&psig;&bar;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Pressure Change Rate" seriesType="Float" plotScale="none" dependency="dependent" modality="optional" maxOccurs="1">
<Documentation>Requested linear value change rate.</Documentation>
<Quantity name="Pressure Change per Time">
&Pa_per_min;&psig_per_min;&bar_per_min;&Pa_per_s;&psig_per_s;&bar_per_s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Flow Change Rate" seriesType="Float" plotScale="none" dependency="dependent" modality="optional" maxOccurs="1">
<Documentation>Requested linear value change rate.</Documentation>
<Quantity name="Volume Change per Time">
&uL_per_min2;&mL_per_min2;&nL_per_min2; &L_per_min2;&uL_per_s2;&mL_per_s2;&L_per_s2;&nL_per_s2;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Hold Time" seriesType="Numeric" plotScale="none" dependency="dependent" modality="optional">
<Documentation>Requested time to hold requested value, starting at time of command.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
</SeriesSetBlueprint>
<CategoryBlueprint name="Flow Settings" modality="optional" maxOccurs="1">
<ParameterBlueprint name="Flow Mode" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>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.</Documentation>
<AllowedValue>
<S>Ramp Flow</S>
</AllowedValue>
<AllowedValue>
<S>Ramp Pressure</S>
</AllowedValue>
<AllowedValue>
<S>Constant Flow</S>
</AllowedValue>
<AllowedValue>
<S>Constant Pressure</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Total Flow" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Total flow in the inlet, before any split</Documentation>
<Quantity name="flow rate">
&mL_per_min; &uL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Split Ratio" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Output ratio of pre-column split, defined as "split flow : column flow", e.g., "10:1", where column flow := total flow - split flow</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Split Flow" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Flow rate out of pre-column split directed away from the column, typically to waste.</Documentation>
<Quantity name="Flow Rate">
&mL_per_min; &uL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Column Flow" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Flow rate out of pre-column split directed to column.</Documentation>
<Quantity name="Flow Rate">
&uL_per_min;&mL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Split Vent Purge Time" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Time after injection when purge valve is openend to purge the split vent. Used in GC only.</Documentation>
<Quantity name="time">
&min; &s; &ms;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Split Vent Purge Flow" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Flow rate for purging the split vent. Used in GC only.</Documentation>
<Quantity name="flow rate">
&mL_per_min; &uL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Septum Purge Time" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Delay after injection before septum purge valve opens. Valve is closed at time of injection. Used in GC only.</Documentation>
<Quantity name="time">
&min; &s; &ms;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Septum Purge Flow" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>Flow rate through the septum purge valve. Used in GC only.</Documentation>
<Quantity name="flow rate">
&mL_per_min; &L_per_min;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
<!-- LC, SFC PUMPS -->
<CategoryBlueprint name="Pump" modality="optional" maxOccurs="unbounded">
<Documentation>All solvents combine to equal 100%. Repeat for each pump.</Documentation>
<SeriesSetBlueprint name="Control Table">
<SeriesBlueprint name="Event Time" seriesType="Numeric" plotScale="linear" dependency="independent" modality="required">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s; &ms;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Event Name" seriesType="String" plotScale="none" dependency="dependent" modality="required">
<Documentation>Vendor-specific string representation of the command/event.</Documentation>
</SeriesBlueprint>
<SeriesBlueprint name="Flow Rate" seriesType="Float" plotScale="linear" dependency="dependent" modality="optional">
<Documentation literatureReferenceID="Ettre PAC">The volume of mobile phase passing through the column in unit time.</Documentation>
<Quantity name="Flow Rate">
&L_per_min; &mL_per_min; &uL_per_min; &nL_per_min;
</Quantity>
</SeriesBlueprint>
</SeriesSetBlueprint>
<ParameterBlueprint name="Pump Controller Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to pump controller module; name for the pump controller, e.g., "Controller A".</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Pump Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to pump module; name for the pump, e.g., "Pump A".</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Compressibility Factor" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="Ettre PAC">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.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Pumping Mode" parameterType="String" maxOccurs="1" modality="optional">
<Documentation literatureReferenceID="Ettre PAC">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.</Documentation>
<AllowedValue>
<S>Gradient</S>
</AllowedValue>
<AllowedValue>
<S>Isocratic</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Pressure Minimum" parameterType="Float" maxOccurs="1" modality="optional">
<Documentation>Minimum allowable pressure measured at the pressure transducer.</Documentation>
<Quantity name="Pressure">
&Pa;&psig;&bar;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Pressure Maximum" parameterType="Float" maxOccurs="1" modality="optional">
<Documentation>Maximum allowable pressure measured at the pressure transducer.</Documentation>
<Quantity name="Pressure">
&Pa;&psig;&bar;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Carrier Gas Control" modality="optional">
<SeriesSetBlueprint name="Carrier Gas Control Table" modality="required">
<SeriesBlueprint name="Event Time" seriesType="Numeric" dependency="independent" modality="required">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprintChoice modality="required">
<SeriesBlueprint name="Pressure" seriesType="Float" dependency="dependent">
<Documentation>Inlet pressure of the carrier gas.</Documentation>
<Quantity name="Pressure">
&Pa; &psig; &bar;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Flow Rate" seriesType="Float" dependency="dependent">
<Documentation literatureReferenceID="Ettre PAC">The volume of mobile phase passing through the column in unit time. </Documentation>
<Quantity name="Flow Rate">
&mL_per_min;&L_per_min;&uL_per_min;&nL_per_min;
</Quantity>
</SeriesBlueprint>
</SeriesBlueprintChoice>
<SeriesBlueprintChoice modality="optional">
<Documentation>
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).
</Documentation>
<SeriesBlueprint name="Pressure Change Rate" seriesType="Float" dependency="dependent" plotScale="none">
<Documentation literatureReferenceID="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. </Documentation>
<Quantity name="Pressure">
&Pa_per_min; &psig_per_min; &bar_per_min;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Flow Change Rate" seriesType="Float" dependency="dependent" plotScale="none">
<Documentation literatureReferenceID="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.</Documentation>
<Quantity name="Flow Rate per Time">
&mL_per_min2;&L_per_min2;&uL_per_min2;&nL_per_min2;
</Quantity>
</SeriesBlueprint>
</SeriesBlueprintChoice>
</SeriesSetBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Mixing" modality="optional">
<ParameterBlueprint name="Mode" parameterType="String" modality="optional">
<Documentation literatureReferenceID="Modern Liquid Chromatography">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.</Documentation>
<AllowedValue>
<S>Low-pressure mixing</S>
</AllowedValue>
<AllowedValue>
<S>High-pressure mixing</S>
</AllowedValue>
<AllowedValue>
<S>Hybrid mixing</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Volume" parameterType="Numeric">
<Documentation>Volume of the mixing chamber.</Documentation>
<Quantity name="Volume">
&mL; &uL;&L;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Type" parameterType="String">
<Documentation>Mixing mechanism used.</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Separation Medium" modality="optional" maxOccurs="unbounded">
<Documentation literatureReferenceID="ASTM E1151-93">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.</Documentation>
<ParameterBlueprint name="Order" parameterType="Int" maxOccurs="1">
<Documentation>Order in which this separation medium is used in the experimental setup. One-based.</Documentation>
<Quantity name="sequence">
<AllowedRange>
<Min>
<I>1</I>
</Min>
<Max>
<I>9999</I>
</Max>
</AllowedRange>
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Container" parameterType="String" modality="optional" maxOccurs="1">
<AllowedValue>
<S>Packed Column</S>
</AllowedValue>
<AllowedValue>
<S>Open Tubular Column</S>
</AllowedValue>
<AllowedValue>
<S>Plate</S>
</AllowedValue>
<AllowedValue>
<S>Paper</S>
</AllowedValue>
<AllowedValue>
<S>Other</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Type" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Generic description of the stationary phase, e.g. C18, high-purity silica, aluminum oxide</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Name" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Commercial name of the separation medium used.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Description" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Free text description of the separation medium.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Manufacturer" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer/vendor of the separation medium.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Part Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer’s/vendor’s part number for separation medium.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Serial Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer’s/vendor’s serial number for separation medium.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Batch Number" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Manufacturer’s/vendor’s batch number for separation medium.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Container Diameter" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>For column chromatography, this is the column inner diameter. For planar chromatography, use this parameter to describe the width of the medium.</Documentation>
<Quantity name="Length">
&um; &mm; &cm;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Container Length" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>For column chromatography, this is the column length. For planar chromatography, use this parameter to describe the length of the medium.
</Documentation>
<Quantity name="Length">
&cm; &m;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Film Thickness" parameterType="Float" modality="optional" maxOccurs="1">
<Documentation>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.</Documentation>
<Quantity name="Length">
&um; &mm; &cm;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Particle Size" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="IUPAC Orange Book">Also known as Particle Diameter (dp): The average diameter of the solid particles.</Documentation>
<Quantity name="Length">
&um;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Pore Size" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation literatureReferenceID="IUPAC Orange Book">Also known as Pore Radius (rp): The average radius of the pores within the solid particles.</Documentation>
<Quantity name="Length">
&Angstrom;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Oven" modality="optional" maxOccurs="unbounded">
<Documentation>Settings for oven temperature. Repeat once per oven.</Documentation>
<SeriesSetBlueprint name="Temperature Control Table">
<SeriesBlueprint name="Event Time" seriesType="Numeric" plotScale="linear" dependency="independent" modality="required">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Temperature" seriesType="Float" plotScale="linear" dependency="dependent" modality="required">
<Documentation>Temperature active at event time</Documentation>
<Quantity name="Temperature">
&degC;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Temperature Change Rate" seriesType="Float" plotScale="linear" dependency="dependent" modality="optional">
<Documentation>
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).
</Documentation>
<Quantity name="Temperature Change per Time">
&degC_per_min;
</Quantity>
</SeriesBlueprint>
</SeriesSetBlueprint>
<ParameterBlueprint name="Oven Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to oven module; name of the oven (e.g. “GC oven”).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Switch Valve" modality="optional" maxOccurs="unbounded">
<Documentation>Switch valves can be used to select solvents, columns, to divert flows. Repeat once per valve.</Documentation>
<SeriesSetBlueprint name="Control Table">
<SeriesBlueprint name="Event Time" seriesType="Numeric" plotScale="linear" dependency="independent">
<Documentation>Time of the command relative to the time of injection (t0). Events occurring before the injection carry a negative time value.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Switch Valve Event" seriesType="String" plotScale="none" dependency="dependent">
<Documentation>Event name or valve position</Documentation>
</SeriesBlueprint>
</SeriesSetBlueprint>
<ParameterBlueprint parameterType="String" name="Valve Identifier" modality="optional" maxOccurs="1">
<Documentation>Reference to valve module; name of valve (e.g. “pre-detector divert valve”).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Post-column Splitter" modality="optional" maxOccurs="unbounded">
<Documentation>Active or passive flow splitter allowing effluent to be split between detectors.</Documentation>
<ParameterBlueprint name="Post-column Splitter Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to post-column splitter module; name of splitter.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name=" Split Type" parameterType="String" modality="required" maxOccurs="1">
<Documentation>Specifies whether the post-column splitter is active or passive.</Documentation>
<AllowedValue>
<S>Active</S>
</AllowedValue>
<AllowedValue>
<S>Passive</S>
</AllowedValue>
</ParameterBlueprint>
<ParameterBlueprint name="Split Ratio" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Output ratio of post-column split, defined as "split flow : column flow", e.g., "10:1", where column flow := total flow - split flow.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Split Flow A" parameterType="Float" modality="required" maxOccurs="1">
<Documentation>Flow rate out of post-column splitter directed to destination A.</Documentation>
<Quantity name="Flow Rate">
&uL_per_min;&mL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Destination A Identifier" parameterType="String" modality="required" maxOccurs="unbounded">
<Documentation>Reference to module; name of device (e.g. “UV detector”).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Split Flow B" parameterType="Float" modality="required" maxOccurs="1">
<Documentation>Flow rate out of post-column splitter directed to destination B.</Documentation>
<Quantity name="Flow Rate">
&uL_per_min;&mL_per_min;&L_per_min;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Destination B Identifier" parameterType="String" modality="required" maxOccurs="unbounded">
<Documentation>Reference to module; name of device (e.g. “UV detector”).</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Fraction Collector" modality="optional" maxOccurs="unbounded">
<Documentation literatureReferenceID="Ettre PAC">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.</Documentation>
<ParameterBlueprint name="Fraction Collector Identifier" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Reference to fraction collector module; name of fraction collector (e.g. “waste collector”).</Documentation>
</ParameterBlueprint>
<CategoryBlueprint name="Fraction Collection" modality="optional">
<Documentation>Parameters to determine the portion of the effluent stream that is accumulated in order to obtain a constituent of interest. Applies to time-based or peak-based fractionation.</Documentation>
<ParameterBlueprint name="Start Fractionation" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Time the fraction collecting will begin.</Documentation>
<Quantity name="Time">
&h; &min; &s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="End Fractionation" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Time the fraction collecting will end.</Documentation>
<Quantity name="Time">
&h; &min; &s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Max Duration" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Maximum duration for each collected fraction.</Documentation>
<Quantity name="Time">
&h; &min; &s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Trigger Variable" parameterType="String" modality="required" maxOccurs="unbounded">
<Documentation>Variable that is monitored during the run which triggers the fraction collection, e.g., "intensity at 254 nm" or "drop count" or "time".</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Starting Threshold" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Peak-based thresholding; threshold to trigger fraction collection start. The fraction collection cannot exceed the Max Duration</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Starting Slope" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Peak slope-based thresholding; threshold to trigger fraction collection start. The fraction collection cannot exceed the Max Duration</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Ending Threshold" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Peak-based thresholding; threshold to trigger fraction collection end. The fraction collection cannot exceed the Max Duration</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Ending Slope" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Peak slope-based thresholding; threshold to trigger fraction collection end. (Negative value!) The fraction collection cannot exceed the Max Duration.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Starting Threshold Logic" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Conditions used for initiating fraction collection</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Ending Threshold Logic" parameterType="String" modality="optional" maxOccurs="1">
<Documentation>Conditions used for terminating fraction collection</Documentation>
</ParameterBlueprint>
</CategoryBlueprint>
</CategoryBlueprint>
<CategoryBlueprint name="Analog-to-Digital Converter Channel" modality="optional">
<ParameterBlueprint name="Analog-to-Digital Converter Identifier" parameterType="String">
<Documentation>Reference to analog-to-digital converter (ADC) module; name of the ADC (e.g. “computer ADC”).</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Channel Identifier" parameterType="String" modality="optional">
<Documentation>Name or number of the ADC module channel.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Description" parameterType="String" modality="optional">
<Documentation>Description of this ADC channel.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Sampling Rate" parameterType="Numeric" modality="optional">
<Documentation>Number of samples per unit time.</Documentation>
<Quantity name="Frequency">
&Hz;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Input Offset" parameterType="Numeric" modality="optional">
<Documentation>Voltage, current, or count offset to add to signal prior to digitization. May be negative.</Documentation>
<Quantity name="Voltage">
&V; &mV; &nV; &uV;
</Quantity>
<Quantity name="Current">
&A; &mA; &nA; &pA;
</Quantity>
<Quantity name="Counts">
&counts;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Input Multiplier" parameterType="Numeric" modality="optional">
<Documentation>Gain or attenuation factor to apply to signal prior to digitization. This multiplication is reflected in the raw data.</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Viewing Scale Factor" parameterType="Numeric" modality="optional">
<Documentation>
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.
</Documentation>
</ParameterBlueprint>
<ParameterBlueprint name="Viewing Unit" parameterType="String" modality="optional">
<Documentation>Unit to display the acquired data in when viewing.</Documentation>
</ParameterBlueprint>
<!-- Units ? -->
<ParameterBlueprint name="Start Time" parameterType="Numeric">
<Documentation>Time the acquisition starts, relative to injection.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="End Time" parameterType="Numeric">
<Documentation>Time the acquisition ends, relative to injection.</Documentation>
<Quantity name="Time">
&min; &s;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Range Start" parameterType="Numeric">
<Documentation>Lower end of input range. Use negative values for negative polarity.</Documentation>
<Quantity name="Voltage">
&V; &mV;
</Quantity>
<Quantity name="Current">
&mA;
</Quantity>
<Quantity name="Counts">
&counts;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Range End" parameterType="Numeric">
<Documentation>Upper end of input range. Use negative values for negative polarity.</Documentation>
<Quantity name="Voltage">
&V; &mV;
</Quantity>
<Quantity name="Current">
&mA;
</Quantity>
<Quantity name="Counts">
&counts;
</Quantity>
</ParameterBlueprint>
<ParameterBlueprint name="Analog-to-Digital Converter Delay Interval" parameterType="Numeric" modality="optional" maxOccurs="1">
<Documentation>Time of acquisition start relative to the time of injection.</Documentation>
<Quantity name="Time">
&min;&s;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
</MethodBlueprint>
<!-- -->
<!-- * Results * -->
<!-- ================== -->
<ResultBlueprint name="Separation Monitoring" modality="required">
<Documentation>Monitoring data of chromatographic run. Detector readings are stored in child ExperimentSteps under this Result element.</Documentation>
<SeriesSetBlueprint name="Separation Monitoring" modality="required">
<Documentation>Master timeline and readbacks reporting the state of the chromatograph during the run.</Documentation>
<SeriesBlueprint name="Time" seriesType="Numeric" dependency="independent" modality="required" plotScale="linear">
<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.
</Documentation>
<Quantity name="Time">
&ms; &s; &min;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Inlet Pressure" seriesType="Float" dependency="dependent" maxOccurs="1" modality="optional" plotScale="linear">
<Documentation>Measured inlet pressure. Sometimes called System Pressure.</Documentation>
<Quantity name="Pressure">
&Pa; &bar; &psig; &kg_per_cm2;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Column Temperature" seriesType="Float" dependency="dependent" maxOccurs="1" modality="optional" plotScale="linear">
<Documentation literatureReferenceID="IUPAC Orange Book">Separation Temperature - The temperature of the chromatographic bed under isothermal operation. In column chromatography it is called the Column Temperature.</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Inlet Temperature" seriesType="Float" dependency="dependent" maxOccurs="1" modality="optional" plotScale="linear">
<Documentation literatureReferenceID="IUPAC Orange Book">The temperature within the injection device.</Documentation>
<Quantity name="Temperature">
&degC; &K; &degF;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="Flow Rate" seriesType="Float" dependency="dependent" maxOccurs="1" modality="optional" plotScale="linear">
<Documentation literatureReferenceID="Ettre PAC">The volume of mobile phase passing through the column in unit time.</Documentation>
<Quantity name="Flow Rate">
&L_per_min;&mL_per_min;&uL_per_min;&nL_per_min;
</Quantity>
</SeriesBlueprint>
<SeriesBlueprint name="% Mobile Phase" seriesType="Numeric" dependency="dependent" maxOccurs="unbounded" modality="optional" plotScale="linear">
<Documentation>Percent ratio of mobile phase. Use one Series per phase, correlating to the order in which the mobile phase Samples are defined.</Documentation>
<Quantity name="Percent">
&percent;
</Quantity>
</SeriesBlueprint>
</SeriesSetBlueprint>
<CategoryBlueprint name="Injection Details" modality="optional">
<ParameterBlueprint name="Injection Volume" parameterType="Float" modality="optional">
<Documentation>Actual injection volume</Documentation>
<Quantity name="Volume">
&mL; &uL; &nL;
</Quantity>
</ParameterBlueprint>
</CategoryBlueprint>
</ResultBlueprint>
<!---->
<!-- * Literature *-->
<!-- ================== -->
<Bibliography>
<LiteratureReference literatureReferenceID="ASTM D1129-10">
ASTM Standard D1129-10: Standard Terminology Relating to Water, DOI: 10.1520/D1129-10
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E131-05">
ASTM Standard E131-05: Standard Terminology Relating to Molecular Spectroscopy, DOI: 10.1520/E0131-05
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E135-09">
ASTM Standard E135-09: Standard Terminology Relating to Analytical Chemistry for Metals, Ores, and Related Materials, DOI: 10.1520/E0135-09
</LiteratureReference>
<LiteratureReference literatureReferenceID="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
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E609-05">
ASTM Standard E609-05: Standard Terminology Relating to Pesticides, DOI: 10.1520/E0609-05
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E1142-07">
ASTM Standard E1142-07: Standard Terminology Relating to Thermophysical Properties, DOI: 10.1520/E1142-07
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E1947-98">
ASTM Standard E1947-98 (2009): Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data, DOI: 10.1520/E1947-98R09
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E2077-00">
ASTM Standard E2077-00 (2005): Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data, DOI: 10.1520/E2077-00R05
</LiteratureReference>
<LiteratureReference literatureReferenceID="JCAMP-DX IR">
McDonald, R. S., Wilks, P. A., "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form," Appl. Spectrosc., Vol 42, No 1, 1988, pp. 151-162.
</LiteratureReference>
<LiteratureReference literatureReferenceID="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 &amp; Sons Ltd., Chichester, 2002
</LiteratureReference>
<LiteratureReference literatureReferenceID="Bertie FT">
Bertie, J. E., "Specification of Components, Methods and parameters in Fourier Transform Spectroscopy by Michelson and Related Interferometers,"
Pure &amp; Appl. Chem., Vol 70, No. 10, 1998, pp. 2039-2045.
</LiteratureReference>
<LiteratureReference literatureReferenceID="CML">
Murray-Rust, P., Rzepa, H. S., "Chemical markup Language and XML Part I. Basic principles," J. Chem. Inf. Comp. Sci., 1999, 39, 928.
</LiteratureReference>
<LiteratureReference literatureReferenceID="Wiswesser">
Smith, E. G., "The Wiswesser Line-Formula Chemical Notation," 2nd ed., McGraw-Hill, New York, 1968
</LiteratureReference>
<LiteratureReference literatureReferenceID="SMILES">
van de Waterbeemd, H., Carter, R.E., Grassy, G., Kubinyi, H., Martin, Y.C., Tute, M.S., Willett, P., "Glossary of terms used in computational drug design (IUPAC Recommendations 1997)," Pure Appl. Chem. 1997, 69, 1137-1152, DOI: 10.1351/pac199769051137
</LiteratureReference>
<LiteratureReference literatureReferenceID="Ettre PAC">
L.S. Ettre, "Nomenclature for Chromatography", Pure &amp; Appl. Chem. 1993, Vol. 65, No. 4, pp. 819-872
</LiteratureReference>
<LiteratureReference literatureReferenceID="IUPAC Gold Book">
IUPAC Compendium of Chemical Terminology (Gold Book), Electronic Version 2.2, IUPAC, 2010; see http://goldbook.iupac.org/
</LiteratureReference>
<LiteratureReference literatureReferenceID="IUPAC Orange Book">
IUPAC Compendium on Analytical Nomenclature (The Orange Book), Web Edition, IUPAC, 2002; see http://old.iupac.org/publications/analytical_compendium/.
</LiteratureReference>
<LiteratureReference literatureReferenceID="ASTM E1151-93">
ASTM Standard E1151-93: Standard Practice for Ion Chromatography Terms and Relationships, DOI: 10.1520/E1151-93
</LiteratureReference>
<LiteratureReference literatureReferenceID="Modern Liquid Chromatography">
Introduction to Modern Liquid Chromatography, Lloyd R. Snyder, Joseph Jack Kirkland, John W. Dolan, Edition 3, John Wiley and Sons, 2009
</LiteratureReference>
<LiteratureReference literatureReferenceID="CAS">
See Appendix IV of the 1985 CAS Index Guide.
</LiteratureReference>
<LiteratureReference literatureReferenceID="InChI">
See Chem. Intl. 2006, 28, 12. See http://www.iupac.org/inchi/download/index.html and Stephen E. Stein, Stephen R. Heller, and Dmitrii Tchekhovskoi, An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier, in Proceedings of the 2003 International Chemical Information Conference (Nimes), Infonortics, pp. 131-143.
</LiteratureReference>
<LiteratureReference literatureReferenceID="Lawson">
A. J. Lawson, Structure Graphics, ACS Symposium #341, Graphics for Chemical Structures-Integration with Text and Data, W. Warr, Ed. (ACS, Washington, D.C.,1987), pp. 80-87
</LiteratureReference>
</Bibliography>
</Technique>