{
    "@context": {
        "@language": "en",
        "@vocab": "https://schema.org/",
        "citeAs": "cr:citeAs",
        "column": "cr:column",
        "conformsTo": "dct:conformsTo",
        "cr": "http://mlcommons.org/croissant/",
        "rai": "http://mlcommons.org/croissant/RAI/",
        "data": {
            "@id": "cr:data",
            "@type": "@json"
        },
        "datePublished": "sc:datePublished",
        "dataType": {
            "@id": "cr:dataType",
            "@type": "@vocab"
        },
        "dct": "http://purl.org/dc/terms/",
        "examples": {
            "@id": "cr:examples",
            "@type": "@json"
        },
        "extract": "cr:extract",
        "field": "cr:field",
        "fileProperty": "cr:fileProperty",
        "fileObject": "cr:fileObject",
        "fileSet": "cr:fileSet",
        "format": "cr:format",
        "includes": "cr:includes",
        "isLiveDataset": "cr:isLiveDataset",
        "jsonPath": "cr:jsonPath",
        "key": "cr:key",
        "md5": "cr:md5",
        "parentField": "cr:parentField",
        "path": "cr:path",
        "recordSet": "cr:recordSet",
        "references": "cr:references",
        "regex": "cr:regex",
        "repeated": "cr:repeated",
        "replace": "cr:replace",
        "sc": "https://schema.org/",
        "separator": "cr:separator",
        "source": "cr:source",
        "subField": "cr:subField",
        "transform": "cr:transform",
        "wd": "https://www.wikidata.org/wiki/"
    },
    "@type": "sc:Dataset",
    "name": "Project M Dataset Template for a dataset tailored to a specific ML Task",
    "description": "This dataset is a demonstrator which acts as a template for a dataset which is tailored to a specific Machine Learning Task based on the Project M data. Datasets similar to this which describe datasets tailored to a specific Machine Learning Task based on this data will follow, but dataset illustrates what their format will be. Please note that in this template, the Annotations and Exclusions indicated in the task file MLTask1a_additionalColumns.csv have no meaning and just illustrate possible values.",
    "conformsTo": "http://mlcommons.org/croissant/1.0",
    "citeAs": "Please cite: Claire Murray, Julia Parker and Tobias Bird. Project M: Calcium Carbonate Diffraction Datasets With Fit and Parameter Data. Online. Version 1.0.0. 19 March 2026. Available from: https://resources.psdi.ac.uk/data/c7a5caf4-5417-4de3-b2a2-c16cc24e36cb. [accessed YYYY-MM-DD].",
    "creator": [
        {
            "@type": "sc:Person",
            "name": "Claire Murray",
            "url": "https://orcid.org/0000-0002-8306-3634"
        },
        {
            "@type": "sc:Person",
            "name": "Julia Parker",
            "url": "https://orcid.org/0000-0002-2514-5762"
        },
        {
            "@type": "sc:Person",
            "name": "Tobias Bird",
            "url": "https://orcid.org/0000-0001-9929-726X"
        }
    ],
    "datePublished": "2026-04-23T00:00:00Z",
    "license": "CC-BY-4.0",
    "rai:dataCollection": "Data were collected at the Beamline I11 Instrument at the Diamond Light Source synchrotron in UK.",
    "rai:dataCollectionType": "Experiments",
    "rai:dataCollectionMissingData": "Not applicable",
    "rai:dataCollectionRawData": "The raw data are diffraction patterns that consist of .xye data, where x is counts, y is intensity and e is error.",
    "rai:dataAnnotationProtocol": "The annotations/categorisation will vary according to the ML task being performed, and description of this protocol will be documented here.",
    "rai:dataAnnotationPlatform": "Not applicable",
    "rai:dataAnnotationAnalysis": "Not applicable",
    "rai:annotatorDemographics": "Not applicable",
    "rai:machineAnnotationTools": "Not applicable",
    "rai:annotationsPerItem": "1 annotation (classification) per dataset item (experiment)",
    "rai:dataPreprocessingProtocol": [
        "Not applicable"
    ],
    "rai:dataManipulationProtocol": "This analysis of the raw diffraction data was performed using Topas Academic software v7. The input file used is batch_topas.inp - it was executed for all datasets with and without the Vaterite phase included. After the runs were completed, the models with and without Vaterite were compared. The model containing Vaterite was chosen when the weighted-phase R-factor for the refinement was at least 0.1 lower than the value for the Calcite only model. Statistics were then calculated for each additive individually, all additives combined, and all control samples. In both models, an Amorphous phase was modelled.",
    "rai:dataImputationProtocol": "Not applicable",
    "rai:dataUseCases": [
        "training, testing, validation"
    ],
    "rai:dataBiases": [
        "Some additive series are incomplete due to some concentrations being missing."
    ],
    "rai:personalSensitiveInformation": [
        "No personal or sensitive information is included in the data."
    ],
    "rai:dataSocialImpact": "Not applicable",
    "rai:dataLimitations": [
        "Not applicable"
    ],
    "rai:dataReleaseMaintenancePlan": "The data are being released as part of the launch of the AI4Science Project M PSDI launch in April 2026.",
    "url": "https://data-collections.psdi.ac.uk/records/18cps-18a84/latest",
    "version": "1.0.0",
    "distribution": [
        {
            "@type": "cr:FileObject",
            "@id": "main_file",
            "name": "project_m_datafile.csv",
            "description": "Main Project M datafile exported from PSDI Community Data Collections which contains summary of metadata for each experiment",
            "contentSize": "411200 B",
            "contentUrl": "./project_m_datafile.csv",
            "encodingFormat": "text/csv",
            "sha256": "7a80815848169e595d98c67fe157d5d0aadb23f79b553694fee8dc24a91bd474"
        },
        {
            "@type": "cr:FileObject",
            "@id": "task_file",
            "name": "MLTaskTemplate_additionalColumns.csv",
            "description": "Additional columns of data which specify annotations, exclusions and splits specific to this task.",
            "contentSize": "24415 B",
            "contentUrl": "./MLTaskTemplate_additionalColumns.csv",
            "encodingFormat": "text/csv",
            "sha256": "8fed5b19df6ad966690a68f2cc12ff27daf64aed179328e44a4f2f8c83c0bffc"
        }
    ],
    "recordSet": [
        {
            "@type": "cr:RecordSet",
            "@id": "ml_task_target_enum",
            "description": "Mapping of annotation labels which are used as targets for this machine learning task to representative numbers. Note that in the model, 'bad' is represented by a value of 1 and 'good' by a value of 0.",
            "data": [
                {
                    "ml_task_target_enum/label": "good",
                    "ml_task_target_enum/representative_number": 0
                },
                {
                    "ml_task_target_enum/label": "bad",
                    "ml_task_target_enum/representative_number": 1
                }
            ],
            "dataType": "sc:Enumeration",
            "key": {
                "@id": "ml_task_target_enum/label"
            },
            "field": [
                {
                    "@type": "cr:Field",
                    "@id": "ml_task_target_enum/label",
                    "description": "One of {'good', 'bad'}.",
                    "dataType": [
                        "sc:Text"
                    ]
                },
                {
                    "@type": "cr:Field",
                    "@id": "ml_task_target_enum/representative_number",
                    "description": "",
                    "dataType": [
                        "sc:Float"
                    ]
                }
            ]
        },
        {
            "@type": "cr:RecordSet",
            "@id": "main_file_recordset",
            "name": "project_m_datafile_recordset",
            "description": "Main Project M datafile exported from PSDI Community Data Collections which contains summary of metadata for each experiment",
            "key": {
                "@id": "main_file_recordset/filename"
            },
            "field": [
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/filename",
                    "name": "Filename",
                    "description": "Filename of raw Data .xye file",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Filename"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/fileurl",
                    "name": "FileURL",
                    "description": "URL of raw Data .xye file",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "FileURL"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_label",
                    "name": "Additive - label",
                    "description": "Short form of additive name.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - label"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_concentration",
                    "name": "Additive - concentration",
                    "description": "Ratio of additive: Ca ion concentration used.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - concentration"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_chebi_url",
                    "name": "Additive - ChEBI url",
                    "description": "URL to ChEBI entry which matches the additive molecule.",
                    "dataType": [
                        "sc:URL"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - ChEBI url"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_chebi_molecule_class_urls",
                    "name": "Additive - ChEBI molecule class URLs",
                    "description": "URLs of ChEBI classes which the additive molecule belongs to (via an 'is a' relationship).",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - ChEBI molecule class URLs"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_chebi_molecule_class_names",
                    "name": "Additive - ChEBI molecule class names",
                    "description": "Names of ChEBI classes which the additive molecule belongs to (via an 'is a' relationship).",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - ChEBI molecule class names"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_name",
                    "name": "Additive - name",
                    "description": "Common name of additive molecule.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - name"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_iupac_name",
                    "name": "Additive - IUPAC name",
                    "description": "Preferred IUPAC name of the additive.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - IUPAC name"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_formula",
                    "name": "Additive - formula",
                    "description": "Molecular formula of additive.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - formula"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_mass",
                    "name": "Additive - mass",
                    "description": "Formula mass of additive molecule.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - mass"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_canonical_smiles",
                    "name": "Additive - canonical SMILES",
                    "description": "Canonical SMILES representation of the additive.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - canonical SMILES"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_standard_inchi",
                    "name": "Additive - standard InChI",
                    "description": "Standard InChI identifier of the structure.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - standard InChI"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_standard_inchikey",
                    "name": "Additive - standard InChIKey",
                    "description": "Standard InChIKey identifier of the structure.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - standard InChIKey"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_pka_cooh_group",
                    "name": "Additive - pKa (COOH group)",
                    "description": "Negative of the logarithm of the acid dissociation constants for the COOH groups (at 25 degrees C).",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - pKa (COOH group)"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_pkb_nh2_group",
                    "name": "Additive - pKb (NH2 group)",
                    "description": "Negative of the logarithm of the acid dissociation constants for the NH2 groups (at 25 degrees C).",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - pKb (NH2 group)"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_pkc_other_group",
                    "name": "Additive - pKc (other group)",
                    "description": "Negative of the logarithm of the acid dissociation constants for other groups (at 25 degrees C).",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - pKc (other group)"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/additive_pi",
                    "name": "Additive - pI",
                    "description": "pH at the isoelectric point.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Additive - pI"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/weighted_pattern_r_factor_r_wp",
                    "name": "Weighted pattern R-factor (R_wp)",
                    "description": "A statistical measure of the quality of fit to a diffraction pattern. It is calculated by the square root of the weighted sum of the quotients of the differences between the calculated and observed diffraction pattern at each point and the weighted sum of squares of the observed pattern.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Weighted pattern R-factor (R_wp)"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/goodness_of_fit",
                    "name": "Goodness of Fit",
                    "description": "A statistical measure of the quality of fit to a diffraction pattern. It is calculated by dividing the weighted pattern R-factor by an R-factor which gives a measure of the quality of data (R_exp)",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Goodness of Fit"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_phase_present",
                    "name": "Calcite phase present",
                    "description": "Indicates whether the calcite crystalline phase is present.",
                    "dataType": [
                        "sc:Boolean"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite phase present"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_length_a",
                    "name": "Calcite unit-cell length a",
                    "description": "Unit-cell length a in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_a.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell length a"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_length_b",
                    "name": "Calcite unit-cell length b",
                    "description": "Unit-cell length b in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_b.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell length b"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_length_c",
                    "name": "Calcite unit-cell length c",
                    "description": "Unit-cell length c in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_c.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell length c"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_angle_alpha",
                    "name": "Calcite unit-cell angle alpha",
                    "description": "Unit-cell angle alpha in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_alpha.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell angle alpha"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_angle_beta",
                    "name": "Calcite unit-cell angle beta",
                    "description": "Unit-cell angle beta in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_beta.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell angle beta"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_unit_cell_angle_gamma",
                    "name": "Calcite unit-cell angle gamma",
                    "description": "Unit-cell angle gamma in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_gamma.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite unit-cell angle gamma"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/calcite_weight_percentage",
                    "name": "Calcite weight percentage",
                    "description": "Weight percentage of the Calcite phase.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Calcite weight percentage"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_phase_present",
                    "name": "Vaterite phase present",
                    "description": "Indicates whether the vaterite crystalline phase is present.",
                    "dataType": [
                        "sc:Boolean"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite phase present"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_length_a",
                    "name": "Vaterite unit-cell length a",
                    "description": "Unit-cell length a in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_a.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell length a"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_length_b",
                    "name": "Vaterite unit-cell length b",
                    "description": "Unit-cell length b in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_b.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell length b"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_length_c",
                    "name": "Vaterite unit-cell length c",
                    "description": "Unit-cell length c in angstroms.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_length_c.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell length c"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_angle_alpha",
                    "name": "Vaterite unit-cell angle alpha",
                    "description": "Unit-cell angle alpha in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_alpha.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell angle alpha"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_angle_beta",
                    "name": "Vaterite unit-cell angle beta",
                    "description": "Unit-cell angle beta in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_beta.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell angle beta"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_unit_cell_angle_gamma",
                    "name": "Vaterite unit-cell angle gamma",
                    "description": "Unit-cell angle gamma in degrees.",
                    "dataType": [
                        "sc:Float",
                        "https://github.com/Materials-Consortia/namespace-cif/blob/main/src/v0.1.0/properties/structures/_cif_cell_angle_gamma.yaml"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite unit-cell angle gamma"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/vaterite_weight_percentage",
                    "name": "Vaterite weight percentage",
                    "description": "Weight percentage of the Vaterite phase.",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Vaterite weight percentage"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/maximum_intensity",
                    "name": "Maximum Intensity",
                    "description": "Maximum Intensity in raw Data .xye file",
                    "dataType": [
                        "sc:Float"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Maximum Intensity"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "main_file_recordset/degree_of_crystallinity",
                    "name": "Degree of Crystallinity",
                    "description": "Percentage of area (after background subtraction) that comes from crystalline phases.",
                    "dataType": [
                        "sc:Float",
                        "https://topas.awh.durham.ac.uk/doku.php?id=d#degree_of_crystallinity"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "main_file"
                        },
                        "extract": {
                            "column": "Degree of Crystallinity"
                        }
                    }
                }
            ]
        },
        {
            "@type": "cr:RecordSet",
            "@id": "task_file_recordset",
            "name": "MLTaskTemplate_additionalColumns_recordset",
            "description": "Additional columns of data which specify annotations, exclusions and splits specific to this task.",
            "key": [
                {
                    "@id": "task_file_recordset/filename"
                },
                {
                    "@id": "task_file_recordset/ml_task_target"
                }
            ],
            "field": [
                {
                    "@type": "cr:Field",
                    "@id": "task_file_recordset/filename",
                    "name": "Filename",
                    "description": "Filename of raw Data .xye file",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "task_file"
                        },
                        "extract": {
                            "column": "Filename"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "task_file_recordset/ml_task_target",
                    "name": "ML Task Target",
                    "description": "Annotations applied to dataset to act as a target for this machine learning task. Note that in the model, 'bad' is represented by a value of 1 and 'good' by a value of 0.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "task_file"
                        },
                        "extract": {
                            "column": "ML Task Target"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "task_file_recordset/excluded_true_false",
                    "name": "Excluded (True/False)",
                    "description": "Indicates whether a row should be excluded from the machine learning model",
                    "dataType": [
                        "sc:Boolean"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "task_file"
                        },
                        "extract": {
                            "column": "Excluded (True/False)"
                        }
                    }
                },
                {
                    "@type": "cr:Field",
                    "@id": "task_file_recordset/split_train_test_validation",
                    "name": "Split (train/test/validation)",
                    "description": "Annotations applied to dataset to act as a target for this machine learning task. Note that in the model, 'bad' is represented by a value of 1 and 'good' by a value of 0.",
                    "dataType": [
                        "sc:Text"
                    ],
                    "source": {
                        "fileObject": {
                            "@id": "task_file"
                        },
                        "extract": {
                            "column": "Split (train/test/validation)"
                        }
                    }
                }
            ]
        }
    ]
}