Limits and Prospects of Molecular Fingerprinting for Phenotyping Biological Systems Revealed through In Silico Modeling.
Anal Chem
; 95(16): 6523-6532, 2023 04 25.
Article
em En
| MEDLINE
| ID: mdl-37043294
ABSTRACT
Molecular fingerprinting via vibrational spectroscopy characterizes the chemical composition of molecularly complex media which enables the classification of phenotypes associated with biological systems. However, the interplay between factors such as biological variability, measurement noise, chemical complexity, and cohort size makes it challenging to investigate their impact on how the classification performs. Considering these factors, we developed an in silico model which generates realistic, but configurable, molecular fingerprints. Using experimental blood-based infrared spectra from two cancer-detection applications, we validated the model and subsequently adjusted model parameters to simulate diverse experimental settings, thereby yielding insights into the framework of molecular fingerprinting. Intriguingly, the model revealed substantial improvements in classifying clinically relevant phenotypes when the biological variability was reduced from a between-person to a within-person level and when the chemical complexity of the spectra was reduced. These findings quantitively demonstrate the potential benefits of personalized molecular fingerprinting and biochemical fractionation for applications in health diagnostics.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Análise Espectral
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Anal Chem
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Alemanha