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Systematic discrimination of heptane isomers with femtosecond laser linear time of flight mass spectrometry

Year 2021, Volume: 42 Issue: 1, 170 - 176, 29.03.2021
https://doi.org/10.17776/csj.773537

Abstract

The dissociative ionization processes of heptane molecule with nine isomers have been investigated and presented experimentally in detail by courtesy of femtosecond laser mass spectrometry technique with a fundamental wavelength of 800 nm and 90 fs pulse duration in this study. It has been aimed to show that the classification of heptane isomers using factor analysis as statistical method reducing the dimension of obtained data. The main mass ratio of heptane isomers is known as m/z 100 which is obtained. The dissociation process on the parent molecule was dominant at the laser intensity about 1.42 x 1014 W/cm2 used for all isomers. The ions obtained by the breakdown of the main ion peak were primarily determined as factors which were clearly distinguished from each other according to factor 1 and factor 2 axes by applying factor analysis.

Supporting Institution

Selçuk Üniversitesi Bilimsel Araştırma Projeleri Koordinatörlüğü

Project Number

17401152

Thanks

Authors kindly would like to thank, - Scientific Research Projects Coordination Unit of Selçuk University for financial support via Projects No 17401152.

References

  • [1] Ess D.H., Liu S., De Proft F., Density functional steric analysis of linear and branched alkanes, J. Phys. Chem. A, 114 (2010) 12952-12957.
  • [2] Yagil G., Nadel L., Stein D., On the structural complexity of templated systems, Rehovot, Israel, The Weizmann institute of Science, (1992).
  • [3] Arora A., Hydrocarbons (Alkanes, Alkenes and Alkynes), Discovery Publishing House (2006).
  • [4] Edgar G., Calingaert G., Marker R., The preparation and properties of the isomeric heptanes. part i. preparation1, J. Am. Chem. Soc, 51 (1929) 1483-1491.
  • [5] Lavanchy A., Houriet R., Gäumann T., The mass spectrometric fragmentation of n‐heptane, Org. Mass. Spectrom., 13 (1978) 410-416.
  • [6] Chen J.-H., Dunbar R.C., Fragmentation of n-heptane ions by photodissociation, Int. J. Mass Spectrom. Ion Processes, 72 (1986) 115-123.
  • [7] Maiman T.H., Stimulated optical radiation in ruby, Nature, 187 (1960) 493-494.
  • [8] Kilic H.S., Ledingham K., Kosmidis C., McCanny T., Singhal R., Wang S., Smith D., Langley A., Shaikh W., Multiphoton ionization and dissociation of nitromethane using femtosecond laser pulses at 375 and 750 nm, The J. of Phys Chem. A, 101 (1997) 817-823.
  • [9] Kilic H.S., Comparison of Nanosecond and Femtosecond Laser Mass Spectrometry (FLMS), University of Glasgow, (1997).
  • [10] Kilic H.S., Ledingham K., Smith D., Wang S., Kosmidis C., McCanny T., Singhal R., Langley A., Shaikh W., The Photo‐Dissociative Pathways of Nitromethane Using Femtosecond Laser Pulses at 375 nm, AIP Conference Proceedings, (1997) 395-398.
  • [11] Ledingham K., Singhal R., Smith D., McCanny T., Graham P., Kilic H.S., Peng W., Wang S., Langley A., Taday P., Behavior of polyatomic molecules in intense infrared laser beams, The J. of Phys. Chem. A, 102 (1998) 3002-3005.
  • [12] Shi Y., Lipson R., An overview of organic molecule soft ionization using vacuum ultraviolet laser radiation, Can. J. Chem, 83 (2005) 1891-1902.
  • [13] Yim Y.H., Kim M.S., Photodissociation breakdown pattern and the internal energy of n-heptane ion generated by charge exchange ionization, Int. J. Mass Spectrom. Ion Processes, 123 (1993) 133-137.
  • [14] Choe J.C., Kim M.S., Photodissociation of heptane molecular ion: real-time investigation of consecutive reactions, J. Phys. Chem, 96 (1992) 726-732.
  • [15] Marotta E., Paradisi C., A mass spectrometry study of alkanes in air plasma at atmospheric pressure, J. Am. Soc. Mass Spectrom, 20 (2009) 697-707.
  • [16] Revel'skii I., Yashin Y.S., Voznesenskii V., Kurochkin V., Kostyanovskii R., Mass spectrometry with photoionization of N-alkanes, alcohols, ketones, esters, and amines at atmospheric pressure, Russ. Chem. Bull., 35 (1986) 1806-1810.
  • [17] Song L., Dykstra A.B., Yao H., Bartmess J.E., Ionization mechanism of negative ion-direct analysis in real time: a comparative study with negative ion-atmospheric pressure photoionization, J. Am. Soc. Mass Spectrom, 20 (2009) 42-50.
  • [18] Silva R., Gichuhi W.K., Doyle M.B., Winney A.H., Suits A.G., Photodissociation of heptane isomers and relative ionization efficiencies of butyl and propyl radicals at 157 nm, Phys. Chem. Chem. Phys., 11 (2009) 4777-4781.
  • [19] Kosmidis C., Ledingham K., Kilic H., McCanny T., Singhal R., Langley A., Shaikh W., On the fragmentation of nitrobenzene and nitrotoluenes induced by a femtosecond laser at 375 nm, J. Phys. Chem. A, 101 (1997) 2264-2270.
  • [20] Kepceoğlu A., Gündoğdu Y., Ledingham K.W.D., Kilic H.S., Identification of the isomers using principal component analysis (PCA) method, AIP Conference Proceedings, (2016) 060004.
  • [21] Kepceoğlu A., Gündoğdu Y., Ledingham K.W.D., Kilic H.S., Real-Time Distinguishing of the Xylene Isomers Using Photoionization and Dissociation Mass Spectra Obtained by Femtosecond Laser Mass Spectrometry (FLMS), Anal. Lett., 53(2) (2020) 290-307.
  • [22] Gündoğdu Y., Alptekin H., Karabağlı P., Şahin M., Kilic H.Ş., Discrimination of cancerous and healthy colon tissues: A new laser‐based method, Laser Surg Med., 51 (2019) 363-369.
  • [23] Gündoğdu Y., Karabağlı P., Alptekin H., Şahin M., Kılıç H.Ş., Comparison of performances of Principal Component Analysis (PCA) and Factor Analysis (FA) methods on the identification of cancerous and healthy colon tissues, Int. J. Mass Spectrom., 445 (2019) 116204.
  • [24] Wiley W., McLaren I.H., Time‐of‐flight mass spectrometer with improved resolution, Rev. Sci. Instrum., 26 (1955) 1150-1157.
  • [25] Gündoğdu Y., Kepceoğlu A., Kılıç H.Ş., Akbaş M., Doğan M., Ledingham K.W., Femtosaniye Laser Pulsları Yardımıyla Cn+ (n= 1… 60) Topak İyonlarının Hem C60 Hemde Grafit Hedefler Kullanılarak Ayrı Ayrı Üretimi ve Ölçümü (021101)(1-9), Afyon Kocatepe University J. Sci. and Engin., 14 (2014) 1-9.
  • [26] Ritter G.L., Lowry S.R., Isenhour T.L., Wilkins C.L., Factor analysis of the mass spectra of mixtures, Anal. Chem., 48 (1976) 591-595.
  • [27] Rozett R.W., Petersen E.M., Methods of factor analysis of mass spectra, Anal. Chem., 47 (1975) 1301-1308.
  • [28] National Instute of Standards and Technology-NIST Chemistry WebBook, Available at : https://webbook.nist.gov/cgi/cbook.cgi?ID=C142825&Mask=200#Mass-Spec, NIST, (2020).
  • [29] Ledingham K.W., Deas R.M., Marshall A., McCanny T., Singhal R.P., Kilic H.S., Kosmidis C., Langley A.J., Shaikh W., A comparison of femtosecond and nanosecond multiphoton ionization and dissociation for some nitro‐molecules, Rapid Commun. Mass Spectrom., 9 (1995) 1522-1527.
Year 2021, Volume: 42 Issue: 1, 170 - 176, 29.03.2021
https://doi.org/10.17776/csj.773537

Abstract

Project Number

17401152

References

  • [1] Ess D.H., Liu S., De Proft F., Density functional steric analysis of linear and branched alkanes, J. Phys. Chem. A, 114 (2010) 12952-12957.
  • [2] Yagil G., Nadel L., Stein D., On the structural complexity of templated systems, Rehovot, Israel, The Weizmann institute of Science, (1992).
  • [3] Arora A., Hydrocarbons (Alkanes, Alkenes and Alkynes), Discovery Publishing House (2006).
  • [4] Edgar G., Calingaert G., Marker R., The preparation and properties of the isomeric heptanes. part i. preparation1, J. Am. Chem. Soc, 51 (1929) 1483-1491.
  • [5] Lavanchy A., Houriet R., Gäumann T., The mass spectrometric fragmentation of n‐heptane, Org. Mass. Spectrom., 13 (1978) 410-416.
  • [6] Chen J.-H., Dunbar R.C., Fragmentation of n-heptane ions by photodissociation, Int. J. Mass Spectrom. Ion Processes, 72 (1986) 115-123.
  • [7] Maiman T.H., Stimulated optical radiation in ruby, Nature, 187 (1960) 493-494.
  • [8] Kilic H.S., Ledingham K., Kosmidis C., McCanny T., Singhal R., Wang S., Smith D., Langley A., Shaikh W., Multiphoton ionization and dissociation of nitromethane using femtosecond laser pulses at 375 and 750 nm, The J. of Phys Chem. A, 101 (1997) 817-823.
  • [9] Kilic H.S., Comparison of Nanosecond and Femtosecond Laser Mass Spectrometry (FLMS), University of Glasgow, (1997).
  • [10] Kilic H.S., Ledingham K., Smith D., Wang S., Kosmidis C., McCanny T., Singhal R., Langley A., Shaikh W., The Photo‐Dissociative Pathways of Nitromethane Using Femtosecond Laser Pulses at 375 nm, AIP Conference Proceedings, (1997) 395-398.
  • [11] Ledingham K., Singhal R., Smith D., McCanny T., Graham P., Kilic H.S., Peng W., Wang S., Langley A., Taday P., Behavior of polyatomic molecules in intense infrared laser beams, The J. of Phys. Chem. A, 102 (1998) 3002-3005.
  • [12] Shi Y., Lipson R., An overview of organic molecule soft ionization using vacuum ultraviolet laser radiation, Can. J. Chem, 83 (2005) 1891-1902.
  • [13] Yim Y.H., Kim M.S., Photodissociation breakdown pattern and the internal energy of n-heptane ion generated by charge exchange ionization, Int. J. Mass Spectrom. Ion Processes, 123 (1993) 133-137.
  • [14] Choe J.C., Kim M.S., Photodissociation of heptane molecular ion: real-time investigation of consecutive reactions, J. Phys. Chem, 96 (1992) 726-732.
  • [15] Marotta E., Paradisi C., A mass spectrometry study of alkanes in air plasma at atmospheric pressure, J. Am. Soc. Mass Spectrom, 20 (2009) 697-707.
  • [16] Revel'skii I., Yashin Y.S., Voznesenskii V., Kurochkin V., Kostyanovskii R., Mass spectrometry with photoionization of N-alkanes, alcohols, ketones, esters, and amines at atmospheric pressure, Russ. Chem. Bull., 35 (1986) 1806-1810.
  • [17] Song L., Dykstra A.B., Yao H., Bartmess J.E., Ionization mechanism of negative ion-direct analysis in real time: a comparative study with negative ion-atmospheric pressure photoionization, J. Am. Soc. Mass Spectrom, 20 (2009) 42-50.
  • [18] Silva R., Gichuhi W.K., Doyle M.B., Winney A.H., Suits A.G., Photodissociation of heptane isomers and relative ionization efficiencies of butyl and propyl radicals at 157 nm, Phys. Chem. Chem. Phys., 11 (2009) 4777-4781.
  • [19] Kosmidis C., Ledingham K., Kilic H., McCanny T., Singhal R., Langley A., Shaikh W., On the fragmentation of nitrobenzene and nitrotoluenes induced by a femtosecond laser at 375 nm, J. Phys. Chem. A, 101 (1997) 2264-2270.
  • [20] Kepceoğlu A., Gündoğdu Y., Ledingham K.W.D., Kilic H.S., Identification of the isomers using principal component analysis (PCA) method, AIP Conference Proceedings, (2016) 060004.
  • [21] Kepceoğlu A., Gündoğdu Y., Ledingham K.W.D., Kilic H.S., Real-Time Distinguishing of the Xylene Isomers Using Photoionization and Dissociation Mass Spectra Obtained by Femtosecond Laser Mass Spectrometry (FLMS), Anal. Lett., 53(2) (2020) 290-307.
  • [22] Gündoğdu Y., Alptekin H., Karabağlı P., Şahin M., Kilic H.Ş., Discrimination of cancerous and healthy colon tissues: A new laser‐based method, Laser Surg Med., 51 (2019) 363-369.
  • [23] Gündoğdu Y., Karabağlı P., Alptekin H., Şahin M., Kılıç H.Ş., Comparison of performances of Principal Component Analysis (PCA) and Factor Analysis (FA) methods on the identification of cancerous and healthy colon tissues, Int. J. Mass Spectrom., 445 (2019) 116204.
  • [24] Wiley W., McLaren I.H., Time‐of‐flight mass spectrometer with improved resolution, Rev. Sci. Instrum., 26 (1955) 1150-1157.
  • [25] Gündoğdu Y., Kepceoğlu A., Kılıç H.Ş., Akbaş M., Doğan M., Ledingham K.W., Femtosaniye Laser Pulsları Yardımıyla Cn+ (n= 1… 60) Topak İyonlarının Hem C60 Hemde Grafit Hedefler Kullanılarak Ayrı Ayrı Üretimi ve Ölçümü (021101)(1-9), Afyon Kocatepe University J. Sci. and Engin., 14 (2014) 1-9.
  • [26] Ritter G.L., Lowry S.R., Isenhour T.L., Wilkins C.L., Factor analysis of the mass spectra of mixtures, Anal. Chem., 48 (1976) 591-595.
  • [27] Rozett R.W., Petersen E.M., Methods of factor analysis of mass spectra, Anal. Chem., 47 (1975) 1301-1308.
  • [28] National Instute of Standards and Technology-NIST Chemistry WebBook, Available at : https://webbook.nist.gov/cgi/cbook.cgi?ID=C142825&Mask=200#Mass-Spec, NIST, (2020).
  • [29] Ledingham K.W., Deas R.M., Marshall A., McCanny T., Singhal R.P., Kilic H.S., Kosmidis C., Langley A.J., Shaikh W., A comparison of femtosecond and nanosecond multiphoton ionization and dissociation for some nitro‐molecules, Rapid Commun. Mass Spectrom., 9 (1995) 1522-1527.
There are 29 citations in total.

Details

Primary Language English
Subjects Classical Physics (Other)
Journal Section Natural Sciences
Authors

Yasemin Gündoğdu 0000-0003-2020-9533

Mehmet Taşer 0000-0001-5307-9099

Hamdi Şükür Kılıç 0000-0002-7546-4243

Project Number 17401152
Publication Date March 29, 2021
Submission Date July 24, 2020
Acceptance Date February 18, 2021
Published in Issue Year 2021Volume: 42 Issue: 1

Cite

APA Gündoğdu, Y., Taşer, M., & Kılıç, H. Ş. (2021). Systematic discrimination of heptane isomers with femtosecond laser linear time of flight mass spectrometry. Cumhuriyet Science Journal, 42(1), 170-176. https://doi.org/10.17776/csj.773537