Real-time gas mass spectroscopy by multivariate analysis
Abstract Early and significant results for a real-time, column-free miniaturized gas mass spectrometer in detecting target species with partial overlapping spectra are reported. The achievements have been made using both nanoscale holes as a nanofluidic sampling inlet system and a robust statistical...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-04-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-33188-x |
| _version_ | 1797845930943184896 |
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| author | Leonardo Franceschelli Carla Ciricugno Maurizio Di Lorenzo Aldo Romani Annachiara Berardinelli Marco Tartagni Raffaele Correale |
| author_facet | Leonardo Franceschelli Carla Ciricugno Maurizio Di Lorenzo Aldo Romani Annachiara Berardinelli Marco Tartagni Raffaele Correale |
| author_sort | Leonardo Franceschelli |
| collection | DOAJ |
| description | Abstract Early and significant results for a real-time, column-free miniaturized gas mass spectrometer in detecting target species with partial overlapping spectra are reported. The achievements have been made using both nanoscale holes as a nanofluidic sampling inlet system and a robust statistical technique. Even if the presented physical implementation could be used with gas chromatography columns, the aim of high miniaturization requires investigating its detection performance with no aid. As a study case, in the first experiment, dichloromethane (CH2Cl2) and cyclohexane (C6H12) with concentrations in the 6–93 ppm range in single and compound mixtures were used. The nano-orifice column-free approach acquired raw spectra in 60 s with correlation coefficients of 0.525 and 0.578 to the NIST reference database, respectively. Then, we built a calibration dataset on 320 raw spectra of 10 known different blends of these two compounds using partial least square regression (PLSR) for statistical data inference. The model showed a normalized full-scale root-mean-square deviation (NRMSD) accuracy of $$10.9\mathrm{\%}$$ 10.9 % and $$18.4\mathrm{\%}$$ 18.4 % for each species, respectively, even in combined mixtures. A second experiment was conducted on mixes containing two other gasses, Xylene and Limonene, acting as interferents. Further 256 spectra were acquired on 8 new mixes, from which two models were developed to predict CH2Cl2 and C6H12, obtaining NRMSD values of 6.4% and 13.9%, respectively. |
| first_indexed | 2024-04-09T17:47:59Z |
| format | Article |
| id | doaj.art-33fb739549134c05803c9851c951484f |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-09T17:47:59Z |
| publishDate | 2023-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-33fb739549134c05803c9851c951484f2023-04-16T11:13:17ZengNature PortfolioScientific Reports2045-23222023-04-0113111210.1038/s41598-023-33188-xReal-time gas mass spectroscopy by multivariate analysisLeonardo Franceschelli0Carla Ciricugno1Maurizio Di Lorenzo2Aldo Romani3Annachiara Berardinelli4Marco Tartagni5Raffaele Correale6Department of Electrical, Electronic and Information Engineering (DEI), Alma Mater Studiorum University of Bologna (IT)NanoTech Analysis S.R.L.NanoTech Analysis S.R.L.Department of Electrical, Electronic and Information Engineering (DEI), Alma Mater Studiorum University of Bologna (IT)Department of Industrial Engineering, University of Trento (IT)Department of Electrical, Electronic and Information Engineering (DEI), Alma Mater Studiorum University of Bologna (IT)NanoTech Analysis S.R.L.Abstract Early and significant results for a real-time, column-free miniaturized gas mass spectrometer in detecting target species with partial overlapping spectra are reported. The achievements have been made using both nanoscale holes as a nanofluidic sampling inlet system and a robust statistical technique. Even if the presented physical implementation could be used with gas chromatography columns, the aim of high miniaturization requires investigating its detection performance with no aid. As a study case, in the first experiment, dichloromethane (CH2Cl2) and cyclohexane (C6H12) with concentrations in the 6–93 ppm range in single and compound mixtures were used. The nano-orifice column-free approach acquired raw spectra in 60 s with correlation coefficients of 0.525 and 0.578 to the NIST reference database, respectively. Then, we built a calibration dataset on 320 raw spectra of 10 known different blends of these two compounds using partial least square regression (PLSR) for statistical data inference. The model showed a normalized full-scale root-mean-square deviation (NRMSD) accuracy of $$10.9\mathrm{\%}$$ 10.9 % and $$18.4\mathrm{\%}$$ 18.4 % for each species, respectively, even in combined mixtures. A second experiment was conducted on mixes containing two other gasses, Xylene and Limonene, acting as interferents. Further 256 spectra were acquired on 8 new mixes, from which two models were developed to predict CH2Cl2 and C6H12, obtaining NRMSD values of 6.4% and 13.9%, respectively.https://doi.org/10.1038/s41598-023-33188-x |
| spellingShingle | Leonardo Franceschelli Carla Ciricugno Maurizio Di Lorenzo Aldo Romani Annachiara Berardinelli Marco Tartagni Raffaele Correale Real-time gas mass spectroscopy by multivariate analysis Scientific Reports |
| title | Real-time gas mass spectroscopy by multivariate analysis |
| title_full | Real-time gas mass spectroscopy by multivariate analysis |
| title_fullStr | Real-time gas mass spectroscopy by multivariate analysis |
| title_full_unstemmed | Real-time gas mass spectroscopy by multivariate analysis |
| title_short | Real-time gas mass spectroscopy by multivariate analysis |
| title_sort | real time gas mass spectroscopy by multivariate analysis |
| url | https://doi.org/10.1038/s41598-023-33188-x |
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