Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric
Gary J Van Berkel1, Vilmos Kertesz1
1Mass Spectrometry and Laser Spectroscopy Group, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6131, USA.
Rapid Communications in Mass Spectrometry : RCM
|November 19, 2016
Summary
A new mass spectrometry system with integrated software enables rapid, near real-time classification of unprocessed samples. This "Open Access"-like platform is user-friendly for direct liquid sampling and analysis.
Area of Science:
- Analytical Chemistry
- Mass Spectrometry
- Software Development
Background:
- Lack of an "Open Access"-like mass spectrometry platform for rapid characterization of unprocessed samples.
- Need for a user-friendly system utilizing manual open port sampling for liquid introduction atmospheric pressure ionization mass spectrometry.
Purpose of the Study:
- To develop and validate an integrated software platform for a simple, low-cost mass spectrometry system.
- To enable near real-time sample classification using an open port sampling interface.
Main Methods:
- Development of integrated software for mass spectrometer operation, data processing, and database creation.
- Utilized vendor-provided software libraries for system control and data handling.
- Employed spectral contrast angle method for sample classification based on spectral comparison.
Main Results:
- Demonstrated near real-time sample classification of commercial inks and vegetable oils.
- Achieved high classification accuracy: 95.3% for inks and 98% for oils using leave-one-out cross-validation.
- Successfully generated databases and classified samples using both positive and negative ion ESI (inks) and positive ion APCI (oils) mass spectra.
Conclusions:
- An open port sampling interface coupled with mass spectrometry and appropriate software is a viable direct sampling and analysis system.
- The system is suitable for non-expert users performing near real-time sample classification via database matching.
- This approach facilitates rapid characterization of unprocessed liquid samples.
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