Query Output Results
This page offers an overview of the output file generated by a query method. A typical output from the query method includes "data" and "result" sections if no errors occur during execution. The "data" and "result" sections contain the following information:
{
"data": {
"metaData": {
"executionTime": {
"unit": "ms",
"value": 344.0
}
},
"result": {
// Either one of the type will be shown below
// Type 1: species query
"species": [
{
// species information
}
]
// Type 2: Databank query
"publicDataBankInfo": [
{
}
],
"privateDataBankInfo": [
{
}
]
// Type 3: redox query
"redox": {
// redox selection
}
// Type 4: kinetics query
"species": [
// species name
// species phases
],
"equilibriumReactions": [
// equilibruim reactions
]
}
},
"message": "Chemistry generated successfully",
"status": "SUCCESS"
} The "metaData" field
This section contains metadata, which provides runtime system information. Currently, the version number of the running software is included in the "metaData".
The "result" field
This section presents all the contents produced by query methods.
This method will return both the public and private databank information to users.
"publicDataBankInfo": [
{
"code": "MSE",
"fullName": "MSE (H3O+ ion)",
"framework": "H3OION",
"description": "",
"versions": {
"major": 11,
"minor": 0,
"revision": 1
}
}
],
"privateDataBankInfo": [
{
"code": "AMI",
"fullName": "AMINEHCL Databank",
"framework": "H3OION",
"description": "",
"versions": {
"major": 9,
"minor": 2,
"revision": 1
}
},
{
"code": "XSC",
"fullName": "Surface Complexation Double Layer Model (MSE)",
"framework": "H3OION",
"description": "",
"versions": {
"major": 11,
"minor": 0,
"revision": 1
}
}
]
publicDataBankInfo
✔️
Array of JSON Object
privateDataBankInfo
✔️
Array of JSON Object
The keyword "code" in "privateDataBankInfo" can be used as an input in "privateDatabank", which is an array of strings.
Both public and private databanks contain information in an identical format.
This method will return every species in the databank used in the query.
"species": [
{
"baseTag": "ABIETICAC",
"synonyms": [
"Abietic acid",
"1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dime",
"7,13-Abietadien-18-oic acid",
"l-Abietic acid",
"Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-",
"Sylvic acid",
"13-Isopropylpodocarpa-7,13-dien-15-oic acid"
],
"chemicalFormula": "C20H30O2",
"IUPAC": "Abietic acid",
"CASNO": "514-10-3"
},
{
"baseTag": "ACENAPHTHN",
"synonyms": [
"Naphthyleneethylene",
"Periethylenenaphthalene",
"1,2-Dihydroacenaphthylene",
"Acenaphthylene, 1,2-dihydro-",
"1,8-Ethylenenaphthalene",
"Acenaphthene"
],
"chemicalFormula": "C12H10",
"IUPAC": "1,8-Ethylenenaphthalene",
"CASNO": "83-32-9"
},
{
"baseTag": "ZRSO42.1H2O",
"synonyms": [
"Zirconium sulfate monohydrate"
],
"chemicalFormula": "ZrSO42.1H2O",
"IUPAC": "Zirconium sulfate monohydrate",
"CASNO": ""
},
{
"baseTag": "ZRSO42.4H2O",
"synonyms": [
"Zirconium sulfate tetrahydrate"
],
"chemicalFormula": "Zr(SO4)2.4H2O",
"IUPAC": "Zirconium sulfate tetrahydrate",
"CASNO": ""
}
]Each element of "species" is a JSON object that contains a variety of valid representations of a species used by OLI software.
baseTag
✔️
String
✔️
synonyms
✔️
String
❌
chemicalFormula
✔️
String
❌
IUPAC
✔️
String
❌
CASNO
✔️
String
❌
The fourth column in the table, "Inflow Ready", indicates if this output section can be directly used with the subsequent calculations input, i.e., the inflow section of the Chemistry Builder input JSON file.
"synonyms" and "CASNO" can be empty in the output.
This method displays all available valence states for the elements of species in the inflow. By default, valence states of Iron (Fe) are enabled, while all valence states of Chlorine (Cl) are disabled.
"redox": {
"enabled": false,
"subSystems": [
{
"name": "Chlorine",
"enabled": false,
"valenceStates": [
{
"name": "Cl(-1)",
"enabled": false
},
{
"name": "Cl(+1)",
"enabled": false
},
{
"name": "Cl(+3)",
"enabled": false
},
{
"name": "Cl(+5)",
"enabled": false
},
{
"name": "Cl(+7)",
"enabled": false
},
{
"name": "Cl(+4)",
"enabled": false
}
]
},
{
"name": "Iron",
"enabled": true,
"valenceStates": [
{
"name": "Fe(0)",
"enabled": true
},
{
"name": "Fe(+2)",
"enabled": true
},
{
"name": "Fe(+3)",
"enabled": true
},
{
"name": "Fe(+6)",
"enabled": true
}
]
}
]
}The JSON object "redox" can be directly inserted into an input JSON file to enable or disable redox for .dbs file generation.
If each element in the "subSystems" is enabled, then all of its valence states in "valenceStates" will be enabled by default. You can also refer to "Redox Example 5" section for more details.
This method displays all available solid phases given the inflow species and selections of phases.
"includedSolids": {
"enabled": true,
"solids": [
"FECL3",
"FECL3.2.5H2O",
"FECL3.2H2O",
"FECL3.6H2O",
"FEIII2O3",
"FEIIIOH3",
"FEOOH",
"NACL",
"NAFEO2",
"NAOH",
"NAOH.1H2O"
]
}The JSON object "includedSolids" can be directly inserted into the input JSON file to enable the solid phase of a particular species.
The "Solids" accessed by this query method include "solid", "hydrate", and "surface species".
This method presents all equilibrium reactions available based on users' selections of inflow species, phases, redox, and solid phases.
"species": [
{
"trueName": "H2O",
"phase": "liquid"
},
{
"trueName": "FECL3AQ",
"phase": "liquid"
},
{
"trueName": "FEIIIOH3AQ",
"phase": "liquid"
},
{
"trueName": "H2AQ",
"phase": "liquid"
},
{
"trueName": "HCLAQ",
"phase": "liquid"
},
{
"trueName": "O2AQ",
"phase": "liquid"
},
{
"trueName": "CLION",
"phase": "liquid"
},
{
"trueName": "FEIII2OH2ION",
"phase": "liquid"
},
{
"trueName": "FEIIICL2ION",
"phase": "liquid"
},
{
"trueName": "FEIIICL4ION",
"phase": "liquid"
},
{
"trueName": "FEIIICLION",
"phase": "liquid"
},
{
"trueName": "FEIIIION",
"phase": "liquid"
},
{
"trueName": "FEIIIOH2ION",
"phase": "liquid"
},
{
"trueName": "FEIIIOH4ION",
"phase": "liquid"
},
{
"trueName": "FEIIIOHION",
"phase": "liquid"
},
{
"trueName": "HION",
"phase": "liquid"
},
{
"trueName": "NAION",
"phase": "liquid"
},
{
"trueName": "OHION",
"phase": "liquid"
},
{
"trueName": "FECL3PPT",
"phase": "solid"
},
{
"trueName": "FECL3.2.5H2O",
"phase": "solid"
},
{
"trueName": "FECL3.2H2O",
"phase": "solid"
},
{
"trueName": "FECL3.6H2O",
"phase": "solid"
},
{
"trueName": "FEIII2O3PPT",
"phase": "solid"
},
{
"trueName": "FEIIIOH3PPT",
"phase": "solid"
},
{
"trueName": "FEOOHPPT",
"phase": "solid"
},
{
"trueName": "NACLPPT",
"phase": "solid"
},
{
"trueName": "NAFEO2PPT",
"phase": "solid"
},
{
"trueName": "NAOHPPT",
"phase": "solid"
},
{
"trueName": "NAOH.1H2O",
"phase": "solid"
},
{
"trueName": "H2OVAP",
"phase": "vapor"
},
{
"trueName": "H2VAP",
"phase": "vapor"
},
{
"trueName": "HCLVAP",
"phase": "vapor"
},
{
"trueName": "O2VAP",
"phase": "vapor"
}
],
"equilibriumReactions": [
"FECL3.2.5H2O=FEIIIION+3CLION+2.5H2O",
"FECL3.2H2O=FEIIIION+3CLION+2H2O",
"FECL3.6H2O=FEIIIION+3CLION+6H2O",
"FECL3AQ=FEIIICL2ION+CLION",
"FECL3PPT=FEIIIION+3CLION",
"FEIII2O3PPT+6HION=2FEIIIION+3H2O",
"FEIII2OH2ION=2FEIIIION+2OHION",
"FEIIICL2ION=FEIIICLION+CLION",
"FEIIICL4ION=FECL3AQ+CLION",
"FEIIICLION=FEIIIION+CLION",
"FEIIIOH2ION=FEIIIOHION+OHION",
"FEIIIOH3AQ=FEIIIOH2ION+OHION",
"FEIIIOH3PPT=FEIIIION+3OHION",
"FEIIIOH4ION=FEIIIOH3AQ+OHION",
"FEIIIOHION=FEIIIION+OHION",
"FEOOHPPT+H2O=FEIIIION+3OHION",
"H2O=HION+OHION",
"H2OVAP=H2O",
"H2VAP=H2AQ",
"HCLAQ=HION+CLION",
"HCLVAP=HCLAQ",
"NACLPPT=NAION+CLION",
"NAFEO2PPT+2H2O=NAION+FEIIIION+4OHION",
"NAOH.1H2O=NAION+OHION+H2O",
"NAOHPPT=NAION+OHION",
"O2VAP=O2AQ"
]The output consists of two sections. The first section includes all species participating in equilibrium reactions. Each participating species has its true name and phase status. Internally, "trueName" is used by the engine and contains a suffix indicating its phase. The second section includes all equilibrium equations to be considered. These generated equations use the true name of species.
The "liquid" phase for a species could apply to either aqueous or organic phase.
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