GEMS, a tool for microspeciation analysis from NMR data fitting Article Swipe
Salvador Blasco
,
Mario Inclán
,
Begoña Verdejo
,
Enrique García‐España
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1016/j.chemolab.2022.104672
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1016/j.chemolab.2022.104672
A new software is for microspeciation solving has been developed: the GEneral Microspeciation Solver (GEMS) which implements Cluster Expansion Techniques and Symmetry Simplification. It has been used to treat NMR data from the protonation sequences of a group of azamacrocycles with three protonation centres each. These data have been recorded and analysed in order to ascertain the microspeciation scheme. The protonation scheme for 3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L1) and 3, 6, 9-triaza-1-(1, 3)-benzenacyclodecaphane (L2) shows that the second protonation induces a rearrangement of the protons in order to minimise electrostatic repulsion. For the 6-(2-aminoethyl)-3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L3) the primary amino group is protonated first and then, the secondary ones.
Related Topics
Concepts
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.chemolab.2022.104672
- OA Status
- hybrid
- Cited By
- 3
- References
- 25
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4296520240
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4296520240Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1016/j.chemolab.2022.104672Digital Object Identifier
- Title
-
GEMS, a tool for microspeciation analysis from NMR data fittingWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-09-20Full publication date if available
- Authors
-
Salvador Blasco, Mario Inclán, Begoña Verdejo, Enrique García‐EspañaList of authors in order
- Landing page
-
https://doi.org/10.1016/j.chemolab.2022.104672Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
- OA URL
-
https://doi.org/10.1016/j.chemolab.2022.104672Direct OA link when available
- Concepts
-
Protonation, Solver, Chemistry, Cluster (spacecraft), Symmetry (geometry), Scheme (mathematics), Software, Group (periodic table), Order (exchange), Computational chemistry, Computer science, Mathematics, Organic chemistry, Geometry, Mathematical analysis, Economics, Ion, Programming language, FinanceTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
3Total citation count in OpenAlex
- Citations by year (recent)
-
2024: 2, 2023: 1Per-year citation counts (last 5 years)
- References (count)
-
25Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4296520240 |
|---|---|
| doi | https://doi.org/10.1016/j.chemolab.2022.104672 |
| ids.doi | https://doi.org/10.1016/j.chemolab.2022.104672 |
| ids.openalex | https://openalex.org/W4296520240 |
| fwci | 0.43808895 |
| type | article |
| title | GEMS, a tool for microspeciation analysis from NMR data fitting |
| biblio.issue | |
| biblio.volume | 231 |
| biblio.last_page | 104672 |
| biblio.first_page | 104672 |
| topics[0].id | https://openalex.org/T10908 |
| topics[0].field.id | https://openalex.org/fields/16 |
| topics[0].field.display_name | Chemistry |
| topics[0].score | 0.9995999932289124 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/1607 |
| topics[0].subfield.display_name | Spectroscopy |
| topics[0].display_name | Analytical Chemistry and Chromatography |
| topics[1].id | https://openalex.org/T12748 |
| topics[1].field.id | https://openalex.org/fields/16 |
| topics[1].field.display_name | Chemistry |
| topics[1].score | 0.9987000226974487 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/1607 |
| topics[1].subfield.display_name | Spectroscopy |
| topics[1].display_name | Molecular spectroscopy and chirality |
| topics[2].id | https://openalex.org/T12191 |
| topics[2].field.id | https://openalex.org/fields/16 |
| topics[2].field.display_name | Chemistry |
| topics[2].score | 0.9986000061035156 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/1605 |
| topics[2].subfield.display_name | Organic Chemistry |
| topics[2].display_name | Chemical Reaction Mechanisms |
| is_xpac | False |
| apc_list.value | 3510 |
| apc_list.currency | USD |
| apc_list.value_usd | 3510 |
| apc_paid.value | 3510 |
| apc_paid.currency | USD |
| apc_paid.value_usd | 3510 |
| concepts[0].id | https://openalex.org/C30095370 |
| concepts[0].level | 3 |
| concepts[0].score | 0.9884737730026245 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q899488 |
| concepts[0].display_name | Protonation |
| concepts[1].id | https://openalex.org/C2778770139 |
| concepts[1].level | 2 |
| concepts[1].score | 0.6471297144889832 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q1966904 |
| concepts[1].display_name | Solver |
| concepts[2].id | https://openalex.org/C185592680 |
| concepts[2].level | 0 |
| concepts[2].score | 0.5569702982902527 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q2329 |
| concepts[2].display_name | Chemistry |
| concepts[3].id | https://openalex.org/C164866538 |
| concepts[3].level | 2 |
| concepts[3].score | 0.4878878593444824 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q367351 |
| concepts[3].display_name | Cluster (spacecraft) |
| concepts[4].id | https://openalex.org/C2779886137 |
| concepts[4].level | 2 |
| concepts[4].score | 0.46281564235687256 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q21030012 |
| concepts[4].display_name | Symmetry (geometry) |
| concepts[5].id | https://openalex.org/C77618280 |
| concepts[5].level | 2 |
| concepts[5].score | 0.4586148262023926 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q1155772 |
| concepts[5].display_name | Scheme (mathematics) |
| concepts[6].id | https://openalex.org/C2777904410 |
| concepts[6].level | 2 |
| concepts[6].score | 0.44874897599220276 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q7397 |
| concepts[6].display_name | Software |
| concepts[7].id | https://openalex.org/C2781311116 |
| concepts[7].level | 2 |
| concepts[7].score | 0.44652843475341797 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q83306 |
| concepts[7].display_name | Group (periodic table) |
| concepts[8].id | https://openalex.org/C182306322 |
| concepts[8].level | 2 |
| concepts[8].score | 0.42055544257164 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q1779371 |
| concepts[8].display_name | Order (exchange) |
| concepts[9].id | https://openalex.org/C147597530 |
| concepts[9].level | 1 |
| concepts[9].score | 0.41270536184310913 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q369472 |
| concepts[9].display_name | Computational chemistry |
| concepts[10].id | https://openalex.org/C41008148 |
| concepts[10].level | 0 |
| concepts[10].score | 0.32310616970062256 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q21198 |
| concepts[10].display_name | Computer science |
| concepts[11].id | https://openalex.org/C33923547 |
| concepts[11].level | 0 |
| concepts[11].score | 0.25493699312210083 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q395 |
| concepts[11].display_name | Mathematics |
| concepts[12].id | https://openalex.org/C178790620 |
| concepts[12].level | 1 |
| concepts[12].score | 0.11010923981666565 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q11351 |
| concepts[12].display_name | Organic chemistry |
| concepts[13].id | https://openalex.org/C2524010 |
| concepts[13].level | 1 |
| concepts[13].score | 0.06222182512283325 |
| concepts[13].wikidata | https://www.wikidata.org/wiki/Q8087 |
| concepts[13].display_name | Geometry |
| concepts[14].id | https://openalex.org/C134306372 |
| concepts[14].level | 1 |
| concepts[14].score | 0.060030341148376465 |
| concepts[14].wikidata | https://www.wikidata.org/wiki/Q7754 |
| concepts[14].display_name | Mathematical analysis |
| concepts[15].id | https://openalex.org/C162324750 |
| concepts[15].level | 0 |
| concepts[15].score | 0.0 |
| concepts[15].wikidata | https://www.wikidata.org/wiki/Q8134 |
| concepts[15].display_name | Economics |
| concepts[16].id | https://openalex.org/C145148216 |
| concepts[16].level | 2 |
| concepts[16].score | 0.0 |
| concepts[16].wikidata | https://www.wikidata.org/wiki/Q36496 |
| concepts[16].display_name | Ion |
| concepts[17].id | https://openalex.org/C199360897 |
| concepts[17].level | 1 |
| concepts[17].score | 0.0 |
| concepts[17].wikidata | https://www.wikidata.org/wiki/Q9143 |
| concepts[17].display_name | Programming language |
| concepts[18].id | https://openalex.org/C10138342 |
| concepts[18].level | 1 |
| concepts[18].score | 0.0 |
| concepts[18].wikidata | https://www.wikidata.org/wiki/Q43015 |
| concepts[18].display_name | Finance |
| keywords[0].id | https://openalex.org/keywords/protonation |
| keywords[0].score | 0.9884737730026245 |
| keywords[0].display_name | Protonation |
| keywords[1].id | https://openalex.org/keywords/solver |
| keywords[1].score | 0.6471297144889832 |
| keywords[1].display_name | Solver |
| keywords[2].id | https://openalex.org/keywords/chemistry |
| keywords[2].score | 0.5569702982902527 |
| keywords[2].display_name | Chemistry |
| keywords[3].id | https://openalex.org/keywords/cluster |
| keywords[3].score | 0.4878878593444824 |
| keywords[3].display_name | Cluster (spacecraft) |
| keywords[4].id | https://openalex.org/keywords/symmetry |
| keywords[4].score | 0.46281564235687256 |
| keywords[4].display_name | Symmetry (geometry) |
| keywords[5].id | https://openalex.org/keywords/scheme |
| keywords[5].score | 0.4586148262023926 |
| keywords[5].display_name | Scheme (mathematics) |
| keywords[6].id | https://openalex.org/keywords/software |
| keywords[6].score | 0.44874897599220276 |
| keywords[6].display_name | Software |
| keywords[7].id | https://openalex.org/keywords/group |
| keywords[7].score | 0.44652843475341797 |
| keywords[7].display_name | Group (periodic table) |
| keywords[8].id | https://openalex.org/keywords/order |
| keywords[8].score | 0.42055544257164 |
| keywords[8].display_name | Order (exchange) |
| keywords[9].id | https://openalex.org/keywords/computational-chemistry |
| keywords[9].score | 0.41270536184310913 |
| keywords[9].display_name | Computational chemistry |
| keywords[10].id | https://openalex.org/keywords/computer-science |
| keywords[10].score | 0.32310616970062256 |
| keywords[10].display_name | Computer science |
| keywords[11].id | https://openalex.org/keywords/mathematics |
| keywords[11].score | 0.25493699312210083 |
| keywords[11].display_name | Mathematics |
| keywords[12].id | https://openalex.org/keywords/organic-chemistry |
| keywords[12].score | 0.11010923981666565 |
| keywords[12].display_name | Organic chemistry |
| keywords[13].id | https://openalex.org/keywords/geometry |
| keywords[13].score | 0.06222182512283325 |
| keywords[13].display_name | Geometry |
| keywords[14].id | https://openalex.org/keywords/mathematical-analysis |
| keywords[14].score | 0.060030341148376465 |
| keywords[14].display_name | Mathematical analysis |
| language | en |
| locations[0].id | doi:10.1016/j.chemolab.2022.104672 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S69755223 |
| locations[0].source.issn | 0169-7439, 1873-3239 |
| locations[0].source.type | journal |
| locations[0].source.is_oa | False |
| locations[0].source.issn_l | 0169-7439 |
| locations[0].source.is_core | True |
| locations[0].source.is_in_doaj | False |
| locations[0].source.display_name | Chemometrics and Intelligent Laboratory Systems |
| locations[0].source.host_organization | https://openalex.org/P4310320990 |
| locations[0].source.host_organization_name | Elsevier BV |
| locations[0].source.host_organization_lineage | https://openalex.org/P4310320990 |
| locations[0].source.host_organization_lineage_names | Elsevier BV |
| locations[0].license | cc-by |
| locations[0].pdf_url | |
| locations[0].version | publishedVersion |
| locations[0].raw_type | journal-article |
| locations[0].license_id | https://openalex.org/licenses/cc-by |
| locations[0].is_accepted | True |
| locations[0].is_published | True |
| locations[0].raw_source_name | Chemometrics and Intelligent Laboratory Systems |
| locations[0].landing_page_url | https://doi.org/10.1016/j.chemolab.2022.104672 |
| locations[1].id | pmh:oai:roderic.uv.es:10550/106755 |
| locations[1].is_oa | True |
| locations[1].source.id | https://openalex.org/S4306400245 |
| locations[1].source.issn | |
| locations[1].source.type | repository |
| locations[1].source.is_oa | False |
| locations[1].source.issn_l | |
| locations[1].source.is_core | False |
| locations[1].source.is_in_doaj | False |
| locations[1].source.display_name | Repository of Digital Objects for Teaching Research and Culture (University of Valencia) |
| locations[1].source.host_organization | https://openalex.org/I16097986 |
| locations[1].source.host_organization_name | Universitat de València |
| locations[1].source.host_organization_lineage | https://openalex.org/I16097986 |
| locations[1].license | other-oa |
| locations[1].pdf_url | |
| locations[1].version | submittedVersion |
| locations[1].raw_type | journal article |
| locations[1].license_id | https://openalex.org/licenses/other-oa |
| locations[1].is_accepted | False |
| locations[1].is_published | False |
| locations[1].raw_source_name | Salvador Blasco Mario Inclán Begoña Verdejo Enrique García-España 2022 GEMS, a tool for microspeciation analysis from NMR data fitting Chemometrics and Intelligent Laboratory Systems 231 104672 1 8 |
| locations[1].landing_page_url | https://hdl.handle.net/10550/106755 |
| indexed_in | crossref |
| authorships[0].author.id | https://openalex.org/A5050771488 |
| authorships[0].author.orcid | https://orcid.org/0000-0002-8142-8337 |
| authorships[0].author.display_name | Salvador Blasco |
| authorships[0].countries | ES |
| authorships[0].affiliations[0].institution_ids | https://openalex.org/I2801097182 |
| authorships[0].affiliations[0].raw_affiliation_string | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[0].institutions[0].id | https://openalex.org/I2801097182 |
| authorships[0].institutions[0].ror | https://ror.org/04rb60x98 |
| authorships[0].institutions[0].type | education |
| authorships[0].institutions[0].lineage | https://openalex.org/I2801097182 |
| authorships[0].institutions[0].country_code | ES |
| authorships[0].institutions[0].display_name | Parc Científic de la Universitat de València |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Salvador Blasco |
| authorships[0].is_corresponding | True |
| authorships[0].raw_affiliation_strings | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[1].author.id | https://openalex.org/A5055300530 |
| authorships[1].author.orcid | https://orcid.org/0000-0003-0585-8842 |
| authorships[1].author.display_name | Mario Inclán |
| authorships[1].countries | ES |
| authorships[1].affiliations[0].institution_ids | https://openalex.org/I2801097182 |
| authorships[1].affiliations[0].raw_affiliation_string | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[1].affiliations[1].institution_ids | https://openalex.org/I2802026069 |
| authorships[1].affiliations[1].raw_affiliation_string | Escuela Superior de Ingeniería, Ciencia y Tecnología, Universidad Internacional de Valencia - VIU, Valencia, Spain |
| authorships[1].institutions[0].id | https://openalex.org/I2801097182 |
| authorships[1].institutions[0].ror | https://ror.org/04rb60x98 |
| authorships[1].institutions[0].type | education |
| authorships[1].institutions[0].lineage | https://openalex.org/I2801097182 |
| authorships[1].institutions[0].country_code | ES |
| authorships[1].institutions[0].display_name | Parc Científic de la Universitat de València |
| authorships[1].institutions[1].id | https://openalex.org/I2802026069 |
| authorships[1].institutions[1].ror | https://ror.org/00gjj5n39 |
| authorships[1].institutions[1].type | education |
| authorships[1].institutions[1].lineage | https://openalex.org/I2802026069 |
| authorships[1].institutions[1].country_code | ES |
| authorships[1].institutions[1].display_name | Valencian International University |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Mario Inclán |
| authorships[1].is_corresponding | False |
| authorships[1].raw_affiliation_strings | Escuela Superior de Ingeniería, Ciencia y Tecnología, Universidad Internacional de Valencia - VIU, Valencia, Spain, Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[2].author.id | https://openalex.org/A5034898549 |
| authorships[2].author.orcid | https://orcid.org/0000-0003-3022-1835 |
| authorships[2].author.display_name | Begoña Verdejo |
| authorships[2].countries | ES |
| authorships[2].affiliations[0].institution_ids | https://openalex.org/I2801097182 |
| authorships[2].affiliations[0].raw_affiliation_string | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[2].institutions[0].id | https://openalex.org/I2801097182 |
| authorships[2].institutions[0].ror | https://ror.org/04rb60x98 |
| authorships[2].institutions[0].type | education |
| authorships[2].institutions[0].lineage | https://openalex.org/I2801097182 |
| authorships[2].institutions[0].country_code | ES |
| authorships[2].institutions[0].display_name | Parc Científic de la Universitat de València |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Begoña Verdejo |
| authorships[2].is_corresponding | False |
| authorships[2].raw_affiliation_strings | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[3].author.id | https://openalex.org/A5048373929 |
| authorships[3].author.orcid | https://orcid.org/0000-0002-4601-6505 |
| authorships[3].author.display_name | Enrique García‐España |
| authorships[3].countries | ES |
| authorships[3].affiliations[0].institution_ids | https://openalex.org/I2801097182 |
| authorships[3].affiliations[0].raw_affiliation_string | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| authorships[3].institutions[0].id | https://openalex.org/I2801097182 |
| authorships[3].institutions[0].ror | https://ror.org/04rb60x98 |
| authorships[3].institutions[0].type | education |
| authorships[3].institutions[0].lineage | https://openalex.org/I2801097182 |
| authorships[3].institutions[0].country_code | ES |
| authorships[3].institutions[0].display_name | Parc Científic de la Universitat de València |
| authorships[3].author_position | last |
| authorships[3].raw_author_name | Enrique García-España |
| authorships[3].is_corresponding | False |
| authorships[3].raw_affiliation_strings | Institute of Molecular Sciences, University of Valencia, c/Catedrático José Beltrán Martínez 2, 46980, Paterna, Valencia, Spain |
| has_content.pdf | False |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://doi.org/10.1016/j.chemolab.2022.104672 |
| open_access.oa_status | hybrid |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | GEMS, a tool for microspeciation analysis from NMR data fitting |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-06T03:46:38.306776 |
| primary_topic.id | https://openalex.org/T10908 |
| primary_topic.field.id | https://openalex.org/fields/16 |
| primary_topic.field.display_name | Chemistry |
| primary_topic.score | 0.9995999932289124 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/1607 |
| primary_topic.subfield.display_name | Spectroscopy |
| primary_topic.display_name | Analytical Chemistry and Chromatography |
| related_works | https://openalex.org/W945805037, https://openalex.org/W2021989727, https://openalex.org/W2081371352, https://openalex.org/W2070272790, https://openalex.org/W2021444944, https://openalex.org/W1993510903, https://openalex.org/W2950239819, https://openalex.org/W1571167194, https://openalex.org/W2125084167, https://openalex.org/W1978802871 |
| cited_by_count | 3 |
| counts_by_year[0].year | 2024 |
| counts_by_year[0].cited_by_count | 2 |
| counts_by_year[1].year | 2023 |
| counts_by_year[1].cited_by_count | 1 |
| locations_count | 2 |
| best_oa_location.id | doi:10.1016/j.chemolab.2022.104672 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S69755223 |
| best_oa_location.source.issn | 0169-7439, 1873-3239 |
| best_oa_location.source.type | journal |
| best_oa_location.source.is_oa | False |
| best_oa_location.source.issn_l | 0169-7439 |
| best_oa_location.source.is_core | True |
| best_oa_location.source.is_in_doaj | False |
| best_oa_location.source.display_name | Chemometrics and Intelligent Laboratory Systems |
| best_oa_location.source.host_organization | https://openalex.org/P4310320990 |
| best_oa_location.source.host_organization_name | Elsevier BV |
| best_oa_location.source.host_organization_lineage | https://openalex.org/P4310320990 |
| best_oa_location.source.host_organization_lineage_names | Elsevier BV |
| best_oa_location.license | cc-by |
| best_oa_location.pdf_url | |
| best_oa_location.version | publishedVersion |
| best_oa_location.raw_type | journal-article |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | True |
| best_oa_location.raw_source_name | Chemometrics and Intelligent Laboratory Systems |
| best_oa_location.landing_page_url | https://doi.org/10.1016/j.chemolab.2022.104672 |
| primary_location.id | doi:10.1016/j.chemolab.2022.104672 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S69755223 |
| primary_location.source.issn | 0169-7439, 1873-3239 |
| primary_location.source.type | journal |
| primary_location.source.is_oa | False |
| primary_location.source.issn_l | 0169-7439 |
| primary_location.source.is_core | True |
| primary_location.source.is_in_doaj | False |
| primary_location.source.display_name | Chemometrics and Intelligent Laboratory Systems |
| primary_location.source.host_organization | https://openalex.org/P4310320990 |
| primary_location.source.host_organization_name | Elsevier BV |
| primary_location.source.host_organization_lineage | https://openalex.org/P4310320990 |
| primary_location.source.host_organization_lineage_names | Elsevier BV |
| primary_location.license | cc-by |
| primary_location.pdf_url | |
| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
| primary_location.license_id | https://openalex.org/licenses/cc-by |
| primary_location.is_accepted | True |
| primary_location.is_published | True |
| primary_location.raw_source_name | Chemometrics and Intelligent Laboratory Systems |
| primary_location.landing_page_url | https://doi.org/10.1016/j.chemolab.2022.104672 |
| publication_date | 2022-09-20 |
| publication_year | 2022 |
| referenced_works | https://openalex.org/W2069535778, https://openalex.org/W1977994398, https://openalex.org/W2141887930, https://openalex.org/W1520834741, https://openalex.org/W1982826186, https://openalex.org/W1999973359, https://openalex.org/W119932931, https://openalex.org/W2052267017, https://openalex.org/W3022316311, https://openalex.org/W2949149278, https://openalex.org/W2058236594, https://openalex.org/W2155269946, https://openalex.org/W2094922595, https://openalex.org/W1992950966, https://openalex.org/W2138520198, https://openalex.org/W6776748823, https://openalex.org/W2040626072, https://openalex.org/W2094040019, https://openalex.org/W2065694514, https://openalex.org/W2932771478, https://openalex.org/W2109400863, https://openalex.org/W2275353806, https://openalex.org/W2001258368, https://openalex.org/W4200368509, https://openalex.org/W3017260797 |
| referenced_works_count | 25 |
| abstract_inverted_index.A | 0 |
| abstract_inverted_index.a | 36, 80 |
| abstract_inverted_index.3, | 63, 69 |
| abstract_inverted_index.6, | 64, 70, 94 |
| abstract_inverted_index.It | 23 |
| abstract_inverted_index.in | 52, 85 |
| abstract_inverted_index.is | 3, 102 |
| abstract_inverted_index.of | 35, 38, 82 |
| abstract_inverted_index.to | 27, 54, 87 |
| abstract_inverted_index.For | 91 |
| abstract_inverted_index.NMR | 29 |
| abstract_inverted_index.The | 59 |
| abstract_inverted_index.and | 20, 50, 68, 105 |
| abstract_inverted_index.for | 4, 62 |
| abstract_inverted_index.has | 7, 24 |
| abstract_inverted_index.new | 1 |
| abstract_inverted_index.the | 10, 32, 56, 76, 83, 92, 98, 107 |
| abstract_inverted_index.(L1) | 67 |
| abstract_inverted_index.(L2) | 73 |
| abstract_inverted_index.(L3) | 97 |
| abstract_inverted_index.been | 8, 25, 48 |
| abstract_inverted_index.data | 30, 46 |
| abstract_inverted_index.from | 31 |
| abstract_inverted_index.have | 47 |
| abstract_inverted_index.that | 75 |
| abstract_inverted_index.used | 26 |
| abstract_inverted_index.with | 40 |
| abstract_inverted_index.These | 45 |
| abstract_inverted_index.amino | 100 |
| abstract_inverted_index.each. | 44 |
| abstract_inverted_index.first | 104 |
| abstract_inverted_index.group | 37, 101 |
| abstract_inverted_index.ones. | 109 |
| abstract_inverted_index.order | 53, 86 |
| abstract_inverted_index.shows | 74 |
| abstract_inverted_index.then, | 106 |
| abstract_inverted_index.three | 41 |
| abstract_inverted_index.treat | 28 |
| abstract_inverted_index.which | 15 |
| abstract_inverted_index.(GEMS) | 14 |
| abstract_inverted_index.Solver | 13 |
| abstract_inverted_index.scheme | 61 |
| abstract_inverted_index.second | 77 |
| abstract_inverted_index.Cluster | 17 |
| abstract_inverted_index.GEneral | 11 |
| abstract_inverted_index.centres | 43 |
| abstract_inverted_index.induces | 79 |
| abstract_inverted_index.primary | 99 |
| abstract_inverted_index.protons | 84 |
| abstract_inverted_index.scheme. | 58 |
| abstract_inverted_index.solving | 6 |
| abstract_inverted_index.Symmetry | 21 |
| abstract_inverted_index.analysed | 51 |
| abstract_inverted_index.minimise | 88 |
| abstract_inverted_index.recorded | 49 |
| abstract_inverted_index.software | 2 |
| abstract_inverted_index.Expansion | 18 |
| abstract_inverted_index.ascertain | 55 |
| abstract_inverted_index.secondary | 108 |
| abstract_inverted_index.sequences | 34 |
| abstract_inverted_index.Techniques | 19 |
| abstract_inverted_index.developed: | 9 |
| abstract_inverted_index.implements | 16 |
| abstract_inverted_index.protonated | 103 |
| abstract_inverted_index.repulsion. | 90 |
| abstract_inverted_index.protonation | 33, 42, 60, 78 |
| abstract_inverted_index.electrostatic | 89 |
| abstract_inverted_index.rearrangement | 81 |
| abstract_inverted_index.9-triaza-1-(1, | 71 |
| abstract_inverted_index.9-triaza-1-(2, | 65, 95 |
| abstract_inverted_index.azamacrocycles | 39 |
| abstract_inverted_index.Microspeciation | 12 |
| abstract_inverted_index.Simplification. | 22 |
| abstract_inverted_index.microspeciation | 5, 57 |
| abstract_inverted_index.6-(2-aminoethyl)-3, | 93 |
| abstract_inverted_index.3)-benzenacyclodecaphane | 72 |
| abstract_inverted_index.6)-pyridinacyclodecaphane | 66, 96 |
| cited_by_percentile_year.max | 96 |
| cited_by_percentile_year.min | 89 |
| corresponding_author_ids | https://openalex.org/A5050771488 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 4 |
| corresponding_institution_ids | https://openalex.org/I2801097182 |
| citation_normalized_percentile.value | 0.55411585 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |