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Limits and Prospects of Molecular Fingerprinting for Phenotyping Biological Systems Revealed through In Silico Modeling.

Analytical chemistry - 25 Apr 2023

Eissa Tarek, Kepesidis Kosmas V, Zigman Mihaela, Huber Marinus

Abstract excerpt

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....

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PMID: 37043294
DOI: 10.1021/acs.analchem.2c04711
PMCID: PMC10134135

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