Abstract
The aim of the present study was to compare the efficiency of targeted and untargeted breath analysis in the discrimination of lung cancer (Ca+) patients from healthy people (HC) and patients with benign pulmonary diseases (Ca−). Exhaled breath samples from 49 Ca+ patients, 36 Ca− patients and 52 healthy controls (HC) were analyzed by an SPME–GC–MS method. Untargeted treatment of the acquired data was performed with the use of the web-based platform XCMS Online combined with manual reprocessing of raw chromatographic data. Machine learning methods were applied to estimate the efficiency of breath analysis in the classification of the participants. Results: Untargeted analysis revealed 29 informative VOCs, from which 17 were identified by mass spectra and retention time/retention index evaluation. The untargeted analysis yielded slightly better results in discriminating Ca+ patients from HC (accuracy: 91.0%, AUC: 0.96 and accuracy 89.1%, AUC: 0.97 for untargeted and targeted analysis, respectively) but significantly improved the efficiency of discrimination between Ca+ and Ca− patients, increasing the accuracy of the classification from 52.9 to 75.3% and the AUC from 0.55 to 0.82. Conclusions: The untargeted breath analysis through the inclusion and utilization of newly identified compounds that were not considered in targeted analysis allowed the discrimination of the Ca+ from Ca− patients, which was not achieved by the targeted approach.
Highlights
Human breath contains volatile organic compounds (VOCs) either originating from endogenous biochemical processes and distinguished as endogenous VOCs or environmental exposures and pertaining to exogeneous VOCs
We performed analyses based on non-targeted screening of the raw chromatographic data obtained from breath analysis, for three population groups (Ca+, Ca− and healthy controls (HC)) and compared the discriminatory power of this approach to that achieved by targeted analysis
Processing of the raw files with XCMS Online was conducted to determine the subset of chromatographic peaks and corresponding ions (m/z) to focus on, and narrow the investigated peaks to those only identified as significantly differentiated between population subgroups (Figure 2: Step 1)
Summary
Human breath contains volatile organic compounds (VOCs) either originating from endogenous biochemical processes and distinguished as endogenous VOCs or environmental exposures (inhalation, ingestion, dermal absorption) and pertaining to exogeneous VOCs. In case of disease, the biochemical pathways can be dysregulated or altered [1], and this will change the composition of exhaled breath in endogenous VOCs. disease can affect the absorption, distribution metabolism and excretion of the exogenous compounds. Disease can affect the absorption, distribution metabolism and excretion of the exogenous compounds These alterations can be detected and used for disease detection and diagnosis. The analysis of exhaled breath is currently an area of intensive research aiming at the development of new non-invasive tests for preliminary screening and diagnosis of various pathological conditions.
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