@prefix cl: . @prefix go: . @prefix ro: . @prefix bfo: . @prefix dct: . @prefix iao: . @prefix obi: . @prefix owl: . @prefix rdf: . @prefix xml: . @prefix xsd: . @prefix af-c: . @prefix af-e: . @prefix af-m: . @prefix af-p: . @prefix af-q: . @prefix af-r: . @prefix af-x: . @prefix rdfs: . @prefix skos: . @prefix af-cur: . @base . rdf:type owl:Ontology ; owl:versionIRI ; owl:imports ; dct:rights ; owl:priorVersion ; dct:modified "2019-04-02T12:00:00Z"^^xsd:dateTime ; dct:rights ; owl:versionInfo "WD/2019/06" ; dct:issued "2019-07-05T12:00:00Z"^^xsd:dateTime ; dct:license ; dct:title "AFO Chemical Reaction Domain Ontology (WD/2019/06)" . ################################################################# # # Annotation properties # ################################################################# ### http://purl.allotrope.org/ontologies/property#AFX_0002796 af-x:AFX_0002796 rdf:type owl:AnnotationProperty . ### http://purl.allotrope.org/ontologies/property#AFX_0002798 af-x:AFX_0002798 rdf:type owl:AnnotationProperty . ### http://purl.allotrope.org/ontologies/property#AFX_0002809 af-x:AFX_0002809 rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/source dct:source rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#altLabel skos:altLabel rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#changeNote skos:changeNote rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#definition skos:definition rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#example skos:example rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#note skos:note rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#prefLabel skos:prefLabel rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#scopeNote skos:scopeNote rdf:type owl:AnnotationProperty . ################################################################# # # Classes # ################################################################# ### http://purl.allotrope.org/ontologies/process#AFP_0000015 af-p:AFP_0000015 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:definition "Fragmentation is a type of chemical dissociation. Fragmentation of a molecule can take place by a process of heterolysis or homolysis. [Wikipedia]" ; skos:prefLabel "fragmentation" . ### http://purl.allotrope.org/ontologies/process#AFP_0000117 af-p:AFP_0000117 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "multiphoton dissociation" ; skos:definition "A process wherein the reactant ion is dissociated as a result of absorption of one or more photons. [PSI-MS]" ; skos:prefLabel "photodissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0000120 af-p:AFP_0000120 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "IRMPD" ; skos:definition "Multiphoton ionization where the reactant ion dissociates as a result of the absorption of multiple infrared photons. [PSI-MS]" ; skos:prefLabel "infrared multiphoton dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0000494 af-p:AFP_0000494 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; skos:altLabel "CEI" , "charge transfer ionization" ; skos:definition "Interaction of an ion with an atom or molecule in which the charge on the ion is transferred to the neutral species without the dissociation of either species. [IUPAC MS REC]" ; skos:prefLabel "charge exchange ionization" . ### http://purl.allotrope.org/ontologies/process#AFP_0000571 af-p:AFP_0000571 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:altLabel "alpha cleavage" , "alpha-cleavage"@en-gb ; skos:definition "The fission of a bond originating at an atom which is adjacent to one assumed to bear the charge; the definition of β-, γ-, cleavage then follows automatically. The process would thus be described as α-fission of a ketone with expulsion of a radical R1. The carbon atoms of the radical R1. are called the α-, β-, γ-carbons, starting with the atom nearest the functional group. [IUPAC Gold Book]" ; skos:prefLabel "α-cleavage" . ### http://purl.allotrope.org/ontologies/process#AFP_0000667 af-p:AFP_0000667 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "ECD" ; skos:definition "Process in which multiply protonated molecules interact with low-energy electrons followed by fragmentation. The capture of an electron by the even-electron cation [M + nH]n+ liberates energy and reduces its charge state, thus producing the corresponding [M + nH](n–1)+• odd-electron ion, which readily fragments. [IUPAC MS REC]" ; skos:prefLabel "electron capture dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0000809 af-p:AFP_0000809 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; skos:definition "Reaction of an ion with a neutral in which one or more electrons are removed from either the ion or neutral to form free electrons. [IUPAC MS REC]" ; skos:note "Care should be taken when this term is used to emphasize whether or not charge stripping of the ion has taken place. [IUPAC MS REC]" , "This term has come to be used to describe collisions of fast-moving ions with a neutral in which the neutral is ionized with no change in the number of charges carried by the ion. [IUPAC MS REC]" ; skos:prefLabel "ionising collision"@en-gb , "ionizing collision" . ### http://purl.allotrope.org/ontologies/process#AFP_0001026 af-p:AFP_0001026 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; skos:altLabel "CI" ; skos:definition "Formation of a new ion in the gas phase by the reaction of a neutral with an ion. The process may involve transfer of an electron, a proton, or other charged species between the reactants. [IUPAC MS REC]" ; skos:note "This term is not synonymous with chemi-ionization. [IUPAC MS REC]" , "When a positive ion results from chemical ionization, the term may be used without qualification. When a negative ion results, the term negative ion chemical ionization should be used. [IUPAC MS REC]" ; skos:prefLabel "chemical ionisation"@en-gb , "chemical ionization" . ### http://purl.allotrope.org/ontologies/process#AFP_0001091 af-p:AFP_0001091 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "photo-degradation" ; skos:definition "The photochemical transformation of a molecule into lower molecular weight fragments, usually in an oxidation process. [CHMO]" ; skos:prefLabel "photodegradation" . ### http://purl.allotrope.org/ontologies/process#AFP_0001111 af-p:AFP_0001111 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "BIRD" ; skos:definition "A special case of infrared multiphoton dissociation wherein excitation of the reactant ion is caused by absorption of infrared photons radiating from heated blackbody surroundings, which are usually the walls of a vacuum chamber. See also infrared multiphoton dissociation. [PSI-MS]" ; skos:prefLabel "blackbody infrared radiative dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0001413 af-p:AFP_0001413 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; dct:source "F. W. McLafferty (1959). \"Mass Spectrometric Analysis. Molecular Rearrangements\". Anal. Chem. 31 (1): 82–87." ; skos:definition "Rearrangement reaction involving transfer of a hydrogen atom via a six-member transition state to the formal radical/charge site from a carbon atom four atoms distant from the charge/radical site (the γ-carbon); subsequent rearrangement of electron density can lead to expulsion of an olefin molecule. [IUPAC MS REC]" ; skos:note "Originally applied to ketone molecular ions where the charge/radical site is the carbonyl oxygen, but is now more widely applied. [IUPAC MS REC]" ; skos:prefLabel "McLafferty rearrangement" . ### http://purl.allotrope.org/ontologies/process#AFP_0001416 af-p:AFP_0001416 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000848 ; skos:definition "The breakdown of a single entity (normal molecule, reaction intermediate, etc.) into two or more fragments. [CHMO]" ; skos:prefLabel "chemical decomposition" . ### http://purl.allotrope.org/ontologies/process#AFP_0001688 af-p:AFP_0001688 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000809 ; dct:source "M. Rabrenovi?, C. J. Proctor, T. Ast, C. G. Herbert, A. G. Brenton, J. H. Beynon. J. Phys. Chem. 87, 3305 (1983)." ; skos:altLabel "CS" , "CSR" , "charge stripping reaction" ; skos:definition "Reaction of an ion with a neutral or collision partner ion in which a free electron is stripped from the ion, resulting in the charge on the product ion being more positive than that of the reactant ion. [IUPAC MS REC]" ; skos:prefLabel "charge stripping" . ### http://purl.allotrope.org/ontologies/process#AFP_0001757 af-p:AFP_0001757 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; skos:definition "The reaction of a gas-phase molecule that results in its decomposition to form products, one of which is an ion. [PSI-MS]" ; skos:prefLabel "dissociative ionisation"@en-gb , "dissociative ionization" . ### http://purl.allotrope.org/ontologies/process#AFP_0001769 af-p:AFP_0001769 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0003565 ; skos:definition "Dissociation in chemistry and biochemistry is a general process in which molecules (or ionic compounds such as salts, or complexes) separate or split into smaller particles such as atoms, ions or radicals, usually in a reversible manner. [Wikipedia]" ; skos:prefLabel "dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0001816 af-p:AFP_0001816 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:definition "Heterolytic fragmentation is bond cleavage where the bonding electrons remain with only one of the fragment species. [Wikipedia]" ; skos:prefLabel "heterolytic fragmentation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002005 af-p:AFP_0002005 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:altLabel "ETD" ; skos:definition "Process in which multiply protonated molecules accept an electron from an anion with relatively low electron affinity. Capture of the electron leads to the liberation of energy and a reduction in charge of the ion with the production of the [M + nH](n–1)+• odd-electron ion, which is readily fragmented by collision-induced dissociation. [IUPAC MS REC]" ; skos:prefLabel "electron transfer dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002007 af-p:AFP_0002007 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:altLabel "beta cleavage" , "beta-cleavage" ; skos:definition "Fission next but one to a heteroatom or functional group producing a radical and an ion. [IUPAC Orange Book]" ; skos:prefLabel "β-cleavage" . ### http://purl.allotrope.org/ontologies/process#AFP_0002110 af-p:AFP_0002110 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; dct:source "K. K. Murray, R. K. Boyd, M. N. Eberlin, G. J. Langley, L. Li and Y. Naito, Pure Appl. Chem., 2013, 85, 1515-1609" ; skos:definition "The formation of a neutral when a negative ion in a discrete state with an energy greater than the detachment threshold loses an electron spontaneously without further interaction with an energy source. [PSI-MS]" ; skos:prefLabel "autodetachment" . ### http://purl.allotrope.org/ontologies/process#AFP_0002335 af-p:AFP_0002335 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; dct:source "K. K. Murray, R. K. Boyd, M. N. Eberlin, G. J. Langley, L. Li and Y. Naito, Pure Appl. Chem., 2013, 85, 1515-1609" ; skos:definition "The formation of an ion when an atom or molecule in a discrete state with an energy greater than the ionization threshold loses an electron spontaneously without further interaction with an energy source. [PSI-MS]" ; skos:prefLabel "autoionisation"@en-gb , "autoionization" . ### http://purl.allotrope.org/ontologies/process#AFP_0002416 af-p:AFP_0002416 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:definition "Homolytic fragmentation is bond dissociation where each of the fragments retains one of the originally-bonded electrons. [Wikipedia]" ; skos:prefLabel "homolytic fragmentation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002505 af-p:AFP_0002505 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001993 ; skos:definition "Reaction of an ion with a neutral with a resulting change in the magnitude or sign of the charge on the reactant ion. [IUPAC MS REC]" ; skos:prefLabel "charge permutation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002517 af-p:AFP_0002517 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:altLabel "inductive cleavage" ; skos:definition "Fragmentation of an ion in which the cleavage of one of its bonds is induced by the charge site. The cleaved bond is adjacent to the apparent charge site, and its cleavage involves movement of the electron pair forming that bond to the original charge site and thus migration of the charge to the released fragment. [IUPAC MS REC]" ; skos:prefLabel "charge-mediated fragmentation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002518 af-p:AFP_0002518 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001348 ; skos:definition "A reaction in which two reactants combine to form a new product. [OSTHUS]" ; skos:prefLabel "combination" . ### http://purl.allotrope.org/ontologies/process#AFP_0002519 af-p:AFP_0002519 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001757 ; skos:definition "Ionization mechanism in which capture of a low-energy electron by a molecule leads directly to a dissociative state of the nascent anion, an example of dissociative ionization. [IUPAC MS REC]" ; skos:prefLabel "dissociative electron capture" . ### http://purl.allotrope.org/ontologies/process#AFP_0002521 af-p:AFP_0002521 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0002518 ; skos:altLabel "ion-ion reaction" ; skos:definition "Reaction between two ions, generally of opposite polarity. [IUPAC MS REC]" ; skos:prefLabel "ion/ion reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002531 af-p:AFP_0002531 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:definition "Dissociation of an ion into another ion of lower mass and one or more neutral or ions with a lower charge." ; skos:prefLabel "ionic dissociation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002538 af-p:AFP_0002538 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:altLabel "CRF" ; skos:definition "Fragmentation of an ion in which the cleaved bond is isolated from the apparent charge site by a distance of several bond lengths. [IUPAC MS REC]" ; skos:prefLabel "charge remote fragmentation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002553 af-p:AFP_0002553 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0002518 ; skos:altLabel "partial charge exchange reaction" ; skos:definition "Reaction of an ion with a neutral species in which some but not all of the ion charge is transferred to the neutral. [IUPAC MS REC]" ; skos:prefLabel "partial charge transfer reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002554 af-p:AFP_0002554 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:definition "Loss of an uncharged species from an ion during dissociation. [IUPAC MS REC]" ; skos:prefLabel "neutral loss" . ### http://purl.allotrope.org/ontologies/process#AFP_0002557 af-p:AFP_0002557 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001769 ; skos:definition "Gas-phase reaction of a molecule to form both positive ion and negative ion fragments among the products. [IUPAC MS REC]" ; skos:prefLabel "ion pair formation" . ### http://purl.allotrope.org/ontologies/process#AFP_0002561 af-p:AFP_0002561 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0002518 ; skos:altLabel "ion-neutral reaction" ; skos:definition "Process wherein a ion interacts with a neutral reactant to produce either chemically different species or changes in the internal energy of one or both of the reactants. [IUPAC MS REC]" ; skos:prefLabel "ion/neutral reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002562 af-p:AFP_0002562 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0002518 ; skos:definition "Reaction of a gas-phase ion with a neutral to produce a different neutral and ion as the products. [IUPAC MS REC]" ; skos:prefLabel "ion/neutral exchange reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002565 af-p:AFP_0002565 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0002561 ; skos:altLabel "ion-molecule reaction" ; skos:definition "Ion/neutral reaction in which the neutral is a molecule. [IUPAC MS REC]" ; skos:note "The hyphenated formulation of this term, ion-molecule reaction, is deprecated; the hyphen suggests a reaction of a species that is both an ion and a molecule and is not the intended meaning. [IUPAC MS REC]" ; skos:prefLabel "ion/molecule reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002575 af-p:AFP_0002575 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:definition "Ion fragmentation mechanism in which the molecular ion M+• of a cyclic alkene fragments to form a neutral diene and an alkene radical cation or a diene radical cation and an alkene. The reaction is the reverse of the Diels–Alder reaction of organic synthesis. [IUPAC MS REC]" ; skos:prefLabel "retro Diels–Alder reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002577 af-p:AFP_0002577 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0001159 ; skos:altLabel "SIR" ; skos:definition "Process wherein a reactant ion interacts with a surface to produce either chemically different species or a change in the internal energy of the reactant ion. [IUPAC MS REC]" ; skos:prefLabel "surface-induced reaction" . ### http://purl.allotrope.org/ontologies/process#AFP_0002591 af-p:AFP_0002591 rdf:type owl:Class ; rdfs:subClassOf af-p:AFP_0000015 ; skos:definition "Fragmentation reaction in which the molecularity of the reaction system is unity. The dissociation may arise from the extra energy acquired by a metastable ion produced in the ion source or that provided by collisional excitation of a stable ion. [IUPAC MS REC]" ; skos:prefLabel "unimolecular dissociation" . ################################################################# # # Individuals # ################################################################# ### http://purl.allotrope.org/voc/attribution rdf:type owl:NamedIndividual , dct:RightsStatement ; dct:description """ These taxonomies contain material or may constitute derivative works of material which may be subject to copyright by one of the following organizations. By using these taxonomies, you agree to the following terms and conditions applicable to its contents: ****************************************************************************** Copyright Notice and Terms for IUPAC Gold Book ______________________________________________________________________________ Copyright © 1998, Regents of the University of California All rights reserved. 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Copyright © 2015-2019 Allotrope Foundation """ ; dct:rightsHolder ; dct:title "Creative Commons Attribution 4.0 International Public License" . ### Generated by the OWL API (version 4.1.3) https://github.com/owlcs/owlapi