Application of Clustering Methods for Interpretation of Petroleum Spectra from Negative-Mode ESI FT-ICR MS

Yeo, In Wook; Lee, Jae Won; Kim, Sunghwan

doi:10.5012/bkcs.2010.31.11.3151

Cited by 12 publications

(8 citation statements)

References 16 publications

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“…ESI-N coupled to high-resolution mass spectrometers has been used frequently for complex organic mixture analysis, targeting the polar acidic compounds that can be deprotonated in the ion source. − APPI-P has also been used for the analysis of complex organic mixtures, allowing for the detection of less polar compounds, such as aromatic hydrocarbons and sulfur compounds. ,− In this study, unless otherwise stated, both techniques show complementary trends and, thus, only selected plots are illustrated for further discussion. Mass spectra in both modes are shown in Figure .…”

Section: Results and Analysismentioning

confidence: 99%

Characterization of Acid-Soluble Oxidized Asphaltenes by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Insights on Oxycracking Processes and Asphaltene Structural Features

Silva¹,

Radović²,

Ahmed³

et al. 2015

Energy Fuels

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The dissolution of organic matter into water via oxidative processes, named oxycracking, has been practiced for a long time for the removal of organic pollutants, in which oxygen induces breakage and functionalization of organic molecules. Recently, oxycracking has been explored as an alternative approach to handling the increased amount of solid residues produced in oil sands upgrading activities that involve carbon rejection in solvent deasphalting units. This study uses an asphaltene-rich feedstock, operationally known as petroleum pitch, isolated from an Athabasca bitumen vacuum residue, which was submitted to oxycracking reactions at 200 and 220 °C. The feed and water-soluble fractions isolated at pH 1, termed acid-soluble oxidized asphaltenes (ASOA), were analyzed by ultrahigh-resolution mass spectrometry [Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS)] using electrospray and atmospheric pressure photoionization ion sources. FTICR-MS analysis revealed extensive oxidation of all compound classes originally present in the asphaltene-rich feed. Double bond equivalent (DBE) distribution plots show that sequential carboxylation (formation of a carboxyl group) occurs progressively with an increasing reaction temperature, leading to the incorporation of up to 15 oxygen atoms per molecule, whereas simultaneous decarboxylation reactions produce a CO2-rich gas phase. ASOA samples also show lower overall carbon number distributions than the asphaltene feed, which is direct evidence of C–C bond cleavage during the oxycracking process. In addition, molecular fragments detected in ASOA after carbon–carbon bond cleavages showed not only lower carbon numbers but also lower DBEs per molecule, consistent with a more dominant archipelago architecture for the parent asphaltene molecules.

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Section: Results and Analysismentioning

confidence: 99%

Characterization of Acid-Soluble Oxidized Asphaltenes by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Insights on Oxycracking Processes and Asphaltene Structural Features

Silva¹,

Radović²,

Ahmed³

et al. 2015

Energy Fuels

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show abstract

“…Statistical analysis is an important tool to process the MS data of complex organic mixtures (Hur et al, 2010;Hur, Yeo, et al, 2009;Yeo et al, 2010). Multivariate analysis combined with a van Krevelen diagram was used to study the formation of SOM and DOM (Ohno et al, 2010;Sleighter et al, 2010).…”

Section: Data Interpretationmentioning

confidence: 99%

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Kim

Jung

et al. 2021

Mass Spectrometry Reviews

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Owing to the increasing environmental and climate changes globally, there is an increasing interest in the molecular-level understanding of environmental organic compound mixtures, that is, the pursuit of complete and detailed knowledge of the chemical compositions and related chemical reactions.Environmental organic molecule mixtures, including those in air, soil, rivers, and oceans, have extremely complex and heterogeneous chemical compositions. For their analyses, ultrahigh-resolution and sub-ppb level mass accuracy, achievable using Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS), are important. FT-ICR MS has been successfully used to analyze complex environmental organic molecule mixtures such as natural, soil, particulate, and dissolved organic matter. Despite its success, many limitations still need to be overcome. Sample preparation, ionization, structural identification, chromatographic separation, and data interpretation are some key areas that have been the focus of numerous studies. This review describes key developments in analytical techniques in these areas to aid researchers seeking to start or continue investigations for the molecular-level understanding of environmental organic compound mixtures.

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“…High resolution measurements have also been attempted and the knowledge of the elemental composition of the single analysed components gives further information [19]. These findings are frequently supported by complementary analytics, which do not necessarily require to be directly tied into the chemometric evaluation [20].…”

Section: Statistical Evaluation Of Mass Spectrometry Datamentioning

confidence: 71%

Extracting homologous series from mass spectrometry data by projection on predefined vectors

Carlson

Gasson

Barth

et al. 2012

Chemometrics and Intelligent Laboratory Systems

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Multivariate statistical methods, such as Principal Component Analysis (PCA), have been used extensively over the past decades as tools for extracting significant information from complex data sets. As such they are very powerful and in combination with an understanding of underlying chemical principles, they have enabled researchers to develop useful models. A drawback with the methods is that they do not have the ability to incorporate any physical / chemical model of the system being studied during the statistical analysis. In this paper we present a method that can be used as a complement to traditional chemometric tools in finding patterns in mass spectrometry data. The method uses a pre-defined set of equally spaced sequences that are assumed to be present in the data. Allowing for some uncertainty in the peak locations due to the uncertainties for the measurement instrumentation, the measured spectra are then projected onto this set. It is shown that the resulting scores can be used to identify homologous series in measured mass spectra that differ significantly between different measured samples. As opposed to PCA, the loading vectors, in this case the pre-defined homologous series, are readily interpretable.

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Application of Clustering Methods for Interpretation of Petroleum Spectra from Negative-Mode ESI FT-ICR MS

Cited by 12 publications

References 16 publications

Characterization of Acid-Soluble Oxidized Asphaltenes by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Insights on Oxycracking Processes and Asphaltene Structural Features

Characterization of Acid-Soluble Oxidized Asphaltenes by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Insights on Oxycracking Processes and Asphaltene Structural Features

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Extracting homologous series from mass spectrometry data by projection on predefined vectors

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