{ "$schema": "https://json-schema.org/draft/2020-12/schema", "$id": "https://scischema.org/schemas/materials/metal-organic-cage-synthesis/1.0.0/master-schema.json", "version": "1.0.0", "title": "Metal-Organic Cages (MOC) Synthesis Process Schema", "description": "A comprehensive JSON schema representing the synthesis process of Metal-Organic Cages (MOCs), including reactants, process parameters, characterization, and host-guest properties.", "type": "object", "required": [ "cage_identity", "synthesis_procedure", "characterisation", "host_guest_properties" ], "properties": { "cage_identity": { "type": "object", "description": "The identity and structural details of the Metal-Organic Cage (MOC) being synthesized.", "required": [ "moc_type", "topology", "coordination_geometry" ], "properties": { "moc_type": { "type": "object", "description": "The type of Metal-Organic Cage (MOC) being synthesized, defined by its chemical formula and stoichiometry.", "required": [ "metal_ions", "ligands", "counter_ions", "stoichiometry" ], "properties": { "metal_ions": { "type": "array", "description": "Array of metal ions used in the synthesis. Each entry should include the metal symbol, oxidation state, and source (e.g., salt).", "items": { "type": "object", "required": [ "symbol", "oxidation_state", "source" ], "properties": { "symbol": { "type": "string", "description": "The chemical symbol of the metal ion (e.g., 'Fe', 'Cu').", "minLength": 1, "maxLength": 2 }, "oxidation_state": { "type": "integer", "description": "The oxidation state of the metal ion (e.g., +2, +3).", "minimum": -8, "maximum": 8 }, "source": { "type": "string", "description": "The source of the metal ion, typically a salt (e.g., 'FeCl3', 'Cu(NO3)2').", "minLength": 1 } } } }, "ligands": { "type": "array", "description": "Array of ligands used in the synthesis. Each entry should include the ligand name, formula, and source (e.g., commercially purchased or pre-synthesized).", "items": { "type": "object", "required": [ "name", "formula", "source" ], "properties": { "name": { "type": "string", "description": "The name of the ligand as appears in the text (e.g., 'H2Bpy', 'TCPP').", "minLength": 1 }, "formula": { "type": "string", "description": "The chemical formula of the ligand (e.g., 'C10H8N2', 'C8H4N4O4').", "minLength": 1 }, "source": { "type": "string", "description": "The source of the ligand, indicating whether it is commercially available or pre-synthesized (e.g., 'Commercial', 'Pre-synthesized', 'In-situ').", "enum": [ "Commercial", "Pre-synthesized", "In-situ" ], "default": "Commercial" } } } }, "counter_ions": { "type": "array", "description": "Array of counter ions used for charge balancing. Each entry should include the counter ion name and formula.", "items": { "type": "object", "required": [ "name" ], "properties": { "name": { "type": "string", "description": "The name of the counter ion (e.g., 'Cl-', 'PF6-').", "minLength": 1 } } } }, "stoichiometry": { "type": "object", "description": "The absolute stoichiometric ratios of metal ions, ligands, and counter ions in the MOC.", "required": [ "metal_to_ligand", "cage_to_counter_ion" ], "properties": { "metal_to_ligand": { "type": "string", "description": "The absolute ratio of metal ions to ligands (e.g., '8:16').", "pattern": "^[0-9]+:[0-9]+$" }, "cage_to_counter_ion": { "type": "string", "description": "The absolute ratio of cage complexes to counter ions (e.g., '1:2').", "pattern": "^[0-9]+:[0-9]+$" } } } } }, "topology": { "type": "string", "description": "The topological type of the MOC (e.g., 'hexagonal prism', 'truncated tetrahedron', 'cube', 'octanuclear cuneane', 'pentagonal prism', 'trigonal prism', 'bicapped square antiprism', 'gyrobifastigium','square orthobicupola').", "enum": [ "hexagonal prism", "truncated tetrahedron", "cube", "octanuclear cuneane", "pentagonal prism", "trigonal prism", "bicapped square antiprism", "gyrobifastigium", "square orthobicupola", "other" ] }, "coordination_geometry": { "type": "string", "description": "The coordination geometry of the metal ions in the MOC (e.g., 'octahedral', 'tetrahedral','square planar').", "enum": [ "octahedral", "tetrahedral", "square planar", "trigonal bipyramidal", "square antiprismatic", "distorted square pyramidal", "other" ] } } }, "synthesis_procedure": { "type": "object", "description": "The protocol for synthesising the MOC, including chemical components, process parameters, and reaction details.", "required": [ "chemical_components", "process_parameters", "reaction_details" ], "properties": { "chemical_components": { "type": "object", "description": "The chemical components used in the synthesis, including metal sources, ligands, counter ion sources, and other components.", "required": [ "metal_sources", "ligands", "counter_ion_sources", "other_components" ], "properties": { "metal_sources": { "type": "array", "description": "Array of metal ion sources (salts) used in the synthesis.", "items": { "type": "object", "required": [ "name", "concentration", "unit", "synthesis_details" ], "properties": { "name": { "type": "string", "description": "The name of the metal salt (e.g., 'FeCl3', 'Cu(NO3)2').", "minLength": 1 }, "concentration": { "type": "number", "description": "The concentration of the metal salt in the solution (e.g., molarity).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of concentration (e.g., 'M','mol/L').", "enum": [ "M", "mol/L", "g/L", "mg/mL", "mmol/L", "µmol/L", "other" ], "default": "M" }, "synthesis_details": { "type": "object", "description": "Details of the synthesis or purification of the metal source if it is not commercially available.", "properties": { "method": { "type": "string", "description": "The method used to synthesize or purify the metal source (e.g., 'precipitation','recrystallization', 'ion exchange').", "minLength": 1 }, "yield": { "type": "number", "description": "The yield of the metal source synthesis or purification as a percentage.", "minimum": 0, "maximum": 100 } } } } } }, "ligands": { "type": "array", "description": "Array of ligands used in the synthesis, including their names, concentrations, and units.", "items": { "type": "object", "required": [ "name", "concentration", "unit", "synthesis_details" ], "properties": { "name": { "type": "string", "description": "The name of the ligand (e.g., 'H2Bpy', 'TCPP').", "minLength": 1 }, "concentration": { "type": "number", "description": "The concentration of the ligand in the solution (e.g., molarity).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of concentration (e.g., 'M','mol/L').", "enum": [ "M", "mol/L", "g/L", "mg/mL", "mmol/L", "µmol/L", "other" ], "default": "M" }, "synthesis_details": { "type": "object", "description": "Details of the synthesis of the ligand if it is not commercially available.", "properties": { "method": { "type": "string", "description": "The method used to synthesize the ligand (e.g., 'condensation','reduction','substitution').", "minLength": 1 }, "yield": { "type": "number", "description": "The yield of the ligand synthesis as a percentage.", "minimum": 0, "maximum": 100 } } } } } }, "counter_ion_sources": { "type": "array", "description": "Array of counter ion sources used for charge balancing.", "items": { "type": "object", "required": [ "name", "concentration", "unit" ], "properties": { "name": { "type": "string", "description": "The name of the counter ion source (e.g., 'NaCl', 'NH4PF6').", "minLength": 1 }, "concentration": { "type": "number", "description": "The concentration of the counter ion source in the solution (e.g., molarity).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of concentration (e.g., 'M','mol/L').", "enum": [ "M", "mol/L", "g/L", "mg/mL", "mmol/L", "µmol/L", "other" ], "default": "M" } } } }, "other_components": { "type": "array", "description": "Array of other components used in the synthesis.", "items": { "type": "object", "required": [ "name", "concentration", "unit" ], "properties": { "name": { "type": "string", "description": "The name of the other component (e.g., 'HCl', 'NaOH').", "minLength": 1 }, "concentration": { "type": "number", "description": "The concentration of the other component in the solution (e.g., molarity).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of concentration (e.g., 'M','mol/L').", "enum": [ "M", "mol/L", "g/L", "mg/mL", "mmol/L", "µmol/L", "other" ], "default": "M" } } } } } }, "process_parameters": { "type": "object", "description": "The process parameters and steps involved in the synthesis of the MOC, including solvent, temperature, pressure, atmosphere, and time.", "required": [ "solvent", "temperature", "pressure", "atmosphere", "time", "steps" ], "properties": { "solvent": { "type": "object", "description": "The solvent used in the synthesis, including its name, volume, and type.", "required": [ "name", "volume", "type" ], "properties": { "name": { "type": "string", "description": "The name of the solvent (e.g., 'DMF', 'THF', 'H2O').", "minLength": 1 }, "volume": { "type": "number", "description": "The volume of the solvent used in the synthesis (e.g., liters).", "minimum": 0 }, "type": { "type": "string", "description": "The type of solvent (e.g., 'polar aprotic', 'polar protic', 'non-polar').", "enum": [ "polar aprotic", "polar protic", "non-polar", "mixed" ], "default": "polar aprotic" } } }, "temperature": { "type": "object", "description": "The temperature conditions during the synthesis.", "required": [ "initial", "final", "unit" ], "properties": { "initial": { "type": "number", "description": "The initial temperature in Celsius.", "minimum": -273.15, "maximum": 1000 }, "final": { "type": "number", "description": "The final temperature in Celsius.", "minimum": -273.15, "maximum": 1000 }, "unit": { "type": "string", "description": "The unit of temperature (e.g., 'C', 'K').", "enum": [ "C", "K" ], "default": "C" } } }, "pressure": { "type": "object", "description": "The pressure conditions during the synthesis.", "required": [ "value", "unit" ], "properties": { "value": { "type": "number", "description": "The pressure value in Pascals.", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of pressure (e.g., 'Pa', 'atm', 'bar').", "enum": [ "Pa", "atm", "bar" ], "default": "Pa" } } }, "atmosphere": { "type": "string", "description": "The atmospheric conditions during the synthesis (e.g., 'air', 'inert gas', 'N2').", "enum": [ "air", "inert gas", "N2" ], "default": "air" }, "time": { "type": "object", "description": "The duration of each step in the synthesis process.", "required": [ "duration", "unit" ], "properties": { "duration": { "type": "number", "description": "The duration of the process step (e.g., hours, minutes).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of time (e.g., 'h','min','s').", "enum": [ "h", "min", "s", "d" ], "default": "h" } } }, "steps": { "type": "array", "description": "The sequence of steps involved in the synthesis process. Each step includes actions like mixing, heating, cooling, or filtration.", "items": { "type": "object", "required": [ "action", "temperature", "time" ], "properties": { "action": { "type": "string", "description": "The action performed in the step (e.g.,'mix', 'heat', 'cool', 'filter', 'evaporate','sonicate', 'centrifuge', 'dry').", "enum": [ "mix", "heat", "cool", "filter", "evaporate", "sonicate", "centrifuge", "dry" ], "default": "mix" }, "temperature": { "type": "object", "description": "The temperature conditions for this specific step.", "required": [ "value", "unit" ], "properties": { "value": { "type": "number", "description": "The temperature value in Celsius.", "minimum": -273.15, "maximum": 1000 }, "unit": { "type": "string", "description": "The unit of temperature (e.g., 'C', 'K').", "enum": [ "C", "K" ], "default": "C" } } }, "time": { "type": "object", "description": "The duration of the step.", "required": [ "duration", "unit" ], "properties": { "duration": { "type": "number", "description": "The duration of the step (e.g., hours, minutes).", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of time (e.g., 'h','min','s').", "enum": [ "h", "min", "s", "d" ], "default": "h" } } } } } } } }, "reaction_details": { "type": "object", "description": "Additional details about the reaction, including scale, yield, and purification methods.", "required": [ "scale", "yield", "purification_method" ], "properties": { "scale": { "type": "object", "description": "The scale of the reaction, including the amount of metal ions used and the volume of the solvent.", "required": [ "metal_amount", "solvent_volume" ], "properties": { "metal_amount": { "type": "number", "description": "The amount of metal ions used in the reaction (e.g., in millimoles).", "minimum": 0 }, "solvent_volume": { "type": "number", "description": "The volume of the solvent used in the reaction (e.g., in liters).", "minimum": 0 } } }, "yield": { "type": "number", "description": "The yield of the MOC synthesis as a percentage.", "minimum": 0, "maximum": 100 }, "purification_method": { "type": "string", "description": "The method used to purify the synthesized MOC (e.g., 'filtration','recrystallization', 'chromatography', 'crystallisation', etc).", "minLength": 1 } } } } }, "characterisation": { "type": "object", "description": "The methods and results used to characterise the synthesised MOC.", "required": [ "methods", "results" ], "properties": { "methods": { "type": "array", "description": "Array of characterisation methods used (e.g., NMR, mass-spectroscopy, PXRD, IR, DOSY).", "items": { "type": "object", "required": [ "name" ], "properties": { "name": { "type": "string", "description": "The name of the characterisation method (e.g., 'NMR', 'PXRD').", "minLength": 1 } } } }, "results": { "type": "object", "description": "The results obtained from the characterisation methods.", "properties": { "nmr": { "type": "object", "description": "NMR spectroscopy results, including chemical shifts and integration values.", "properties": { "chemical_shifts": { "type": "array", "description": "Array of chemical shift values in ppm.", "items": { "type": "number", "minimum": -300, "maximum": 300 } }, "integration_values": { "type": "array", "description": "Array of integration values corresponding to the chemical shifts.", "items": { "type": "number", "minimum": 0 } } } }, "mass_spectrometry": { "type": "object", "description": "Mass spectrometry results, including m/z values and intensities.", "properties": { "m_z_values": { "type": "array", "description": "Array of m/z values.", "items": { "type": "number", "minimum": 0 } }, "intensities": { "type": "array", "description": "Array of intensities corresponding to the m/z values.", "items": { "type": "number", "minimum": 0 } } } }, "pxrd": { "type": "object", "description": "Powder X-ray diffraction results, including 2θ values and intensities.", "properties": { "two_theta_values": { "type": "array", "description": "Array of 2θ values in degrees.", "items": { "type": "number", "minimum": 0, "maximum": 180 } }, "intensities": { "type": "array", "description": "Array of intensities corresponding to the 2θ values.", "items": { "type": "number", "minimum": 0 } } } }, "ir": { "type": "object", "description": "Infrared spectroscopy results, including wavenumber values and intensities.", "properties": { "wavenumbers": { "type": "array", "description": "Array of wavenumber values in cm^-1.", "items": { "type": "number", "minimum": 0, "maximum": 4000 } }, "intensities": { "type": "array", "description": "Array of intensities corresponding to the wavenumbers.", "items": { "type": "number", "minimum": 0 } } } }, "dosy": { "type": "object", "description": "Diffusion-ordered spectroscopy results, including diffusion coefficients and temperatures.", "properties": { "diffusion_coefficients": { "type": "array", "description": "Array of diffusion coefficients in m^2/s.", "items": { "type": "number", "minimum": 0 } }, "temperatures": { "type": "array", "description": "Array of temperatures in Kelvin at which measurements were taken.", "items": { "type": "number", "minimum": 0, "maximum": 1000 } } } }, "others": { "type": "object", "description": "Other characterization methods and their results.", "properties": { "method": { "type": "string", "description": "The name of the other characterization method.", "minLength": 1 }, "results": { "type": "object", "description": "The results obtained from the other characterization method.", "unevaluatedProperties": true } } } } } } }, "host_guest_properties": { "type": "object", "description": "The host-guest properties and applications of the synthesized MOC, including the types of guests trapped and their properties.", "required": [ "guests", "properties" ], "properties": { "guests": { "type": "array", "description": "Array of guests trapped within the MOC. Each entry includes the guest name, type, and properties.", "items": { "type": "object", "required": [ "name", "type" ], "properties": { "name": { "type": "string", "description": "The name of the guest molecule (e.g., 'CO2', 'H2O', 'N2').", "minLength": 1 }, "type": { "type": "string", "description": "The type of guest (e.g., 'gas', 'liquid','small molecule').", "enum": [ "gas", "liquid", "small molecule" ], "default": "gas" }, "properties": { "type": "object", "description": "Properties of the guest, such as solubility, diffusion rate, or binding affinity.", "properties": { "solubility": { "type": "number", "description": "The solubility of the guest in the MOC (e.g., mol/L).", "minimum": 0 }, "diffusion_rate": { "type": "number", "description": "The diffusion rate of the guest within the MOC (e.g., m^2/s).", "minimum": 0 }, "binding_affinity": { "type": "number", "description": "The binding affinity of the guest to the MOC (e.g., kJ/mol).", "minimum": 0 } } } } } }, "properties": { "type": "object", "description": "Additional properties of the MOC, such as stability, conductivity, and adsorption capacity.", "properties": { "stability": { "type": "object", "description": "The stability of the MOC under various conditions.", "properties": { "thermal_stability": { "type": "number", "description": "The temperature at which the MOC starts to decompose (e.g., in Celsius).", "minimum": 0 }, "chemical_stability": { "type": "string", "description": "The chemical stability of the MOC, indicating its resistance to acids, bases, or other chemicals (e.g.,'stable in pH 1-14', 'degrades in strong acids').", "minLength": 1 } } }, "conductivity": { "type": "object", "description": "The electrical conductivity of the MOC.", "properties": { "type": { "type": "string", "description": "The type of conductivity (e.g., 'ionic', 'electronic').", "enum": [ "ionic", "electronic" ], "default": "ionic" }, "value": { "type": "number", "description": "The conductivity value in Siemens per meter (S/m).", "minimum": 0 } } }, "adsorption_capacity": { "type": "object", "description": "The surface coverage of the MOC for specific guests.", "properties": { "capacity": { "type": "number", "description": "The surface coverage of the MOC for specific guests in m^2/ g.", "minimum": 0 }, "unit": { "type": "string", "description": "The unit of surface coverage (e.g.,'m^2/g', 'cm^2/g').", "enum": [ "m^2/g", "cm^2/g", "L/g" ], "default": "m^2/g" } } } } } } }, "other_properties": { "type": "object", "description": "Other properties of the MOC that do not fit into the above categories but are relevant to its characterisation and functionality.", "properties": { "cavity_size": { "type": "number", "description": "The size of the cavity within the MOC (e.g., in angstroms).", "minimum": 0 }, "chiroptical_properties": { "type": "object", "description": "Chiroptical properties of the MOC, including circular dichroism (CD) and circularly polarized luminescence (CPL).", "properties": { "circular_dichroism": { "type": "object", "description": "Circular dichroism (CD) spectrum data, including wavelengths and intensities.", "properties": { "wavelengths": { "type": "array", "description": "Array of wavelengths in nm.", "items": { "type": "number", "minimum": 190, "maximum": 800 } } } } } } } }, "applications": { "type": "array", "description": "Array of applications for the synthesized MOC, such as gas storage, catalysis, or drug delivery.", "items": { "type": "object", "required": [ "application_type", "description" ], "properties": { "application_type": { "type": "string", "description": "The type of application (e.g., 'gas storage', 'catalysis', 'transaport','bioimaging, other).", "enum": [ "gas storage", "catalysis", "drug delivery", "sensing", "separation", "bioimaging", "other" ], "default": "gas storage" }, "description": { "type": "string", "description": "A detailed description of how the MOC is used in this application and its performance.", "minLength": 1 } } } } }, "unevaluatedProperties": false }