Network Analysis Reveals Spatial Clustering and Annotation of Complex Chemical Spaces: Application to Astrochemistry.
Anal Chem
; 94(41): 14135-14142, 2022 Oct 18.
Article
em En
| MEDLINE
| ID: mdl-36209417
ABSTRACT
How are molecules linked to each other in complex systems? In a proof-of-concept study, we have developed the method mol2net (https//zenodo.org/record/7025094) to generate and analyze the molecular network of complex astrochemical data (from high-resolution Orbitrap MS1 analysis of H2OCH3OHNH3 interstellar ice analogs) in a data-driven and unsupervised manner, without any prior knowledge about chemical reactions. The molecular network is clustered according to the initial NH3 content and unlocked HCN, NH3, and H2O as spatially resolved key transformations. In comparison with the PubChem database, four subsets were annotated (i) saturated C-backbone molecules without N, (ii) saturated N-backbone molecules, (iii) unsaturated C-backbone molecules without N, and (iv) unsaturated N-backbone molecules. These findings were validated with previous results (e.g., identifying the two major graph components as previously described N-poor and N-rich molecular groups) but with additional information about subclustering, key transformations, and molecular structures, and thus, the structural characterization of large complex organic molecules in interstellar ice analogs has been significantly refined.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Meio Ambiente Extraterreno
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Gelo
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Anal Chem
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
França