| Title: | Data preprocessing workflow for exhaled breath analysis by GC/MS using open sources |
| Author(s): | Sola Martinez RA; Pastor Hernandez JM; Lozano Terol G; Gallego-Jara J; Garcia-Marcos L; Canovas Diaz M; de Diego Puente T; |
| Address: | "Biotechnology Group, Department of Biochemistry and Molecular Biology and Immunology (B), Faculty of Chemistry, University of Murcia, Campus of Espinardo, Regional Campus of International Excellence ''Campus Mare Nostrum'', P.O. Box 4021, 30100, Murcia, Spain. Biomedical Research Institute of Murcia (IMIB-Arrixaca), Murcia, Spain. Respiratory and Allergy Units, Arrixaca Children's University Hospital, University of Murcia, Murcia, Spain. Network of Asthma and Adverse and Allergy Reactions (ARADyAL), Health Institute Carlos III, Madrid, Spain. Biotechnology Group, Department of Biochemistry and Molecular Biology and Immunology (B), Faculty of Chemistry, University of Murcia, Campus of Espinardo, Regional Campus of International Excellence ''Campus Mare Nostrum'', P.O. Box 4021, 30100, Murcia, Spain. tdp@um.es. Biomedical Research Institute of Murcia (IMIB-Arrixaca), Murcia, Spain. tdp@um.es" |
| DOI: | 10.1038/s41598-020-79014-6 |
| ISSN/ISBN: | 2045-2322 (Electronic) 2045-2322 (Linking) |
| Abstract: | "The noninvasive diagnosis and monitoring of high prevalence diseases such as cardiovascular diseases, cancers and chronic respiratory diseases are currently priority objectives in the area of health. In this regard, the analysis of volatile organic compounds (VOCs) has been identified as a potential noninvasive tool for the diagnosis and surveillance of several diseases. Despite the advantages of this strategy, it is not yet a routine clinical tool. The lack of reproducible protocols for each step of the biomarker discovery phase is an obstacle of the current state. Specifically, this issue is present at the data preprocessing step. Thus, an open source workflow for preprocessing the data obtained by the analysis of exhaled breath samples using gas chromatography coupled with single quadrupole mass spectrometry (GC/MS) is presented in this paper. This workflow is based on the connection of two approaches to transform raw data into a useful matrix for statistical analysis. Moreover, this workflow includes matching compounds from breath samples with a spectral library. Three free packages (xcms, cliqueMS and eRah) written in the language R are used for this purpose. Furthermore, this paper presents a suitable protocol for exhaled breath sample collection from infants under 2 years of age for GC/MS" |
| Keywords: | "Adolescent Adult Biomarkers/analysis *Breath Tests Child Child, Preschool *Data Analysis *Exhalation Female Gas Chromatography-Mass Spectrometry/*methods Humans Infant Infant, Newborn Pregnancy Principal Component Analysis Workflow Young Adult;" |
| Notes: | "MedlineSola Martinez, Rosa Alba Pastor Hernandez, Jose Maria Lozano Terol, Gema Gallego-Jara, Julia Garcia-Marcos, Luis Canovas Diaz, Manuel de Diego Puente, Teresa eng Research Support, Non-U.S. Gov't England 2020/12/16 Sci Rep. 2020 Dec 15; 10(1):22008. doi: 10.1038/s41598-020-79014-6" |
