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Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry
Author(s) -
Van Berkel Gary J.,
Kertesz Vilmos
Publication year - 2017
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.7792
Subject(s) - mass spectrometry , chemistry , software , analytical chemistry (journal) , sampling (signal processing) , sample (material) , atmospheric pressure chemical ionization , sample preparation , interface (matter) , database , process engineering , chromatography , ionization , computer science , chemical ionization , filter (signal processing) , ion , engineering , gibbs isotherm , organic chemistry , adsorption , computer vision , programming language
Rationale An “Open Access”‐like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in‐house developed integrated software with a simple, small and relatively low‐cost mass spectrometry system introduced here fills this void. Methods Software was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendor‐provided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. Results Using the developed software platform near real‐time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave‐one‐out cross‐validation. Conclusions This work illustrates that an open port sampling interface/mass spectrometer combination, with appropriate instrument control and data processing software, is a viable direct liquid extraction sampling and analysis system suitable for the non‐expert user and near real‐time sample classification via database matching. Published in 2016. This article is a U.S. Government work and is in the public domain in the USA.