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Open AccessFeature PaperArticle

VOC Profiles of Saliva in Assessment of Halitosis and Submandibular Abscesses Using HS-SPME-GC/MS Technique

Department of Environmental Chemistry and Bioanalytics, Faculty of Chemistry, Nicolaus Copernicus University, 7 Gagarina Str., 87-100 Toruń, Poland
Interdisciplinary Centre of Modern Technologies, Nicolaus Copernicus University, 4 Wileńska Str., 87-100 Toruń, Poland
Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 11 Arany Janos, RO-400028 Cluj-Napoca, Romania
Clinical Department of Maxillofacial Surgery in Regional Dental Centre, Located in Provincial Polyclinical Hospital in Toruń, 42 Konstytucji 3 Maja, 87-100 Toruń, Poland
Author to whom correspondence should be addressed.
Molecules 2019, 24(16), 2977;
Received: 21 July 2019 / Revised: 9 August 2019 / Accepted: 14 August 2019 / Published: 16 August 2019
(This article belongs to the Section Analytical Chemistry)
PDF [2712 KB, uploaded 16 August 2019]


Halitosis and submandibular abscesses are examples of mouth-related diseases with the possible bacterial origin. Salivary volatile organic compounds (VOCs) are potential biomarkers of them, once they can be addressed as metabolites of bacterial activity. Healthy patients (n = 15), subjects with submandibular abscesses located in fascial deep space (n = 10), and subjects with halitosis (n = 5) were enrolled in the study. Saliva samples were subjected to headspace solid-phase microextraction (HS-SPME) and gas chromatography coupled to mass spectrometry (GC/MS) analysis. A total number of 164 VOCs was detected by the developed methodology, 23 specific for halitosis and 41 for abscess. Halitosis’ profiles were characterized by a larger number of sulfur compounds, while for abscess they had a higher variety of alcohols, aldehydes, and hydrocarbons—biomarkers of inflammatory processes. Principal components analysis allowed visualization of clusters formed according to the evaluated conditions. Kruskal-Wallis test indicated that 39 VOCs presented differentiated responses between the studied groups, with statistical relevance (p < 0.05). Random forest was applied, and a prediction model based on eight VOCs (2-butanone, methyl thioacetate, 2-methylbutanoic acid, S-methyl pentanethioate, dimethyl tetrasulfide, indolizine, pentadecane, and octadecanal) provided 100% of sensitivity, 82% of specificity, and 91% of balanced accuracy, indicating the specific presence of submandibular abscess. View Full-Text
Keywords: saliva; halitosis; submandibular abscess; VOCs; GC/MS; diagnosis saliva; halitosis; submandibular abscess; VOCs; GC/MS; diagnosis

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Monedeiro, F.; Milanowski, M.; Ratiu, I.-A.; Zmysłowski, H.; Ligor, T.; Buszewski, B. VOC Profiles of Saliva in Assessment of Halitosis and Submandibular Abscesses Using HS-SPME-GC/MS Technique. Molecules 2019, 24, 2977.

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