InChI isotopologue and isotopomer specifications
This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension inc...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
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BioMed Central
2024
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| _version_ | 1811140122046889984 |
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| author | Moseley, HNB Rocca-Serra, P Salek, RM Arita, M Schymanski, EL |
| author_facet | Moseley, HNB Rocca-Serra, P Salek, RM Arita, M Schymanski, EL |
| author_sort | Moseley, HNB |
| collection | OXFORD |
| description | This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically-resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry.
<p><strong>Scientific contribution</p></strong>
This new extension to the InChI standard would enable improved annotation of analytical datasets characterizing chemical entities, supporting the FAIR (Findable, Accessible, Interoperable, and Reusable) guiding principles of data stewardship for chemical datasets, ultimately promoting Open Science in chemistry. |
| first_indexed | 2024-09-25T04:16:57Z |
| format | Journal article |
| id | oxford-uuid:58ea24b7-5fd4-4330-adf1-544e987c4ba7 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-09-25T04:16:57Z |
| publishDate | 2024 |
| publisher | BioMed Central |
| record_format | dspace |
| spelling | oxford-uuid:58ea24b7-5fd4-4330-adf1-544e987c4ba72024-07-20T16:13:22ZInChI isotopologue and isotopomer specificationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:58ea24b7-5fd4-4330-adf1-544e987c4ba7EnglishSymplectic ElementsBioMed Central2024Moseley, HNBRocca-Serra, PSalek, RMArita, MSchymanski, ELThis work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically-resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry. <p><strong>Scientific contribution</p></strong> This new extension to the InChI standard would enable improved annotation of analytical datasets characterizing chemical entities, supporting the FAIR (Findable, Accessible, Interoperable, and Reusable) guiding principles of data stewardship for chemical datasets, ultimately promoting Open Science in chemistry. |
| spellingShingle | Moseley, HNB Rocca-Serra, P Salek, RM Arita, M Schymanski, EL InChI isotopologue and isotopomer specifications |
| title | InChI isotopologue and isotopomer specifications |
| title_full | InChI isotopologue and isotopomer specifications |
| title_fullStr | InChI isotopologue and isotopomer specifications |
| title_full_unstemmed | InChI isotopologue and isotopomer specifications |
| title_short | InChI isotopologue and isotopomer specifications |
| title_sort | inchi isotopologue and isotopomer specifications |
| work_keys_str_mv | AT moseleyhnb inchiisotopologueandisotopomerspecifications AT roccaserrap inchiisotopologueandisotopomerspecifications AT salekrm inchiisotopologueandisotopomerspecifications AT aritam inchiisotopologueandisotopomerspecifications AT schymanskiel inchiisotopologueandisotopomerspecifications |