Covalent Organic Frameworks-Based Fluorescence Sensor Array and QSAR Study for Identification of Energetic...

Area of Science:

• Materials Science
• Analytical Chemistry
• Chemical Sensing

Background:

• Accurate identification of energetic heterocyclic compounds (EHCs) is critical for munition assessment, environmental monitoring, and biosafety.
• Current methods for EHC detection are limited, necessitating novel analytical approaches.

Purpose of the Study:

• To develop a covalent organic frameworks-based fluorescence sensor array (COFx sensor array) for efficient and selective screening of EHCs.
• To establish a quantitative structure-activity relationship (QSAR) for understanding the sensor array's mechanism and guiding future design.

Main Methods:

• Rational design of COF topologies by modulating pore sizes and linkage strategies.
• Utilizing a fluorescence sensor array for discriminating eighteen representative EHCs.
• Performing quantitative structure-activity relationship (QSAR) analysis with multiple linear regression models.

Main Results:

• The COFx sensor array successfully discriminated eighteen EHCs across concentrations from 10 μM to 1 mM.
• The sensor array demonstrated robust selectivity against various interfering substances.
• QSAR analysis identified key molecular descriptors correlating EHC structures with sensor signal outputs, enabling prediction of Stern-Volmer coefficients.

Conclusions:

• The developed COFx sensor array provides an efficient and selective method for EHC identification.
• QSAR analysis offers valuable insights into the sensor's mechanism and facilitates customized multivariate analysis.
• This work presents a new strategy for designing advanced sensor arrays for complex chemical analyses.