skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data

Abstract

Time of flight secondary ion mass spectrometry (ToF SIMS) is one of the most powerful characterization tools allowing imaging of the chemical properties of various systems and materials. It allows precise studies of the chemical composition with sub-100-nm lateral and nanometer depth spatial resolution. However, comprehensive interpretation of ToF SIMS results is challengeable, because of the data volume and its multidimensionality. Furthermore, investigation of the samples with pronounced topographical features are complicated by the spectral shift. In this work we developed approach for the comprehensive ToF SIMS data interpretation based on the data analytics and automated extraction of the sample topography based on time of flight shift. We further applied this approach to investigate correlation between biological function and chemical composition in Arabidopsis roots.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1412060
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ievlev, Anton V., Belianinov, Alexei, Jesse, Stephen, Allison, David P., Doktycz, Mitchel John, Retterer, Scott T., Kalinin, Sergei V., and Ovchinnikova, Olga S. Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data. United States: N. p., 2017. Web. doi:10.1038/s41598-017-17049-y.
Ievlev, Anton V., Belianinov, Alexei, Jesse, Stephen, Allison, David P., Doktycz, Mitchel John, Retterer, Scott T., Kalinin, Sergei V., & Ovchinnikova, Olga S. Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data. United States. doi:10.1038/s41598-017-17049-y.
Ievlev, Anton V., Belianinov, Alexei, Jesse, Stephen, Allison, David P., Doktycz, Mitchel John, Retterer, Scott T., Kalinin, Sergei V., and Ovchinnikova, Olga S. 2017. "Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data". United States. doi:10.1038/s41598-017-17049-y. https://www.osti.gov/servlets/purl/1412060.
@article{osti_1412060,
title = {Automated Interpretation and Extraction of Topographic Information from Time of Flight Secondary Ion Mass Spectrometry Data},
author = {Ievlev, Anton V. and Belianinov, Alexei and Jesse, Stephen and Allison, David P. and Doktycz, Mitchel John and Retterer, Scott T. and Kalinin, Sergei V. and Ovchinnikova, Olga S.},
abstractNote = {Time of flight secondary ion mass spectrometry (ToF SIMS) is one of the most powerful characterization tools allowing imaging of the chemical properties of various systems and materials. It allows precise studies of the chemical composition with sub-100-nm lateral and nanometer depth spatial resolution. However, comprehensive interpretation of ToF SIMS results is challengeable, because of the data volume and its multidimensionality. Furthermore, investigation of the samples with pronounced topographical features are complicated by the spectral shift. In this work we developed approach for the comprehensive ToF SIMS data interpretation based on the data analytics and automated extraction of the sample topography based on time of flight shift. We further applied this approach to investigate correlation between biological function and chemical composition in Arabidopsis roots.},
doi = {10.1038/s41598-017-17049-y},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = 2017,
month =
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:
  • ZnO thin films doped with various amounts of In impurities were prepared by magnetron sputtering at a substrate temperature of 150°C. The shift in optical bandgap of the In-doped ZnO films is studied as a function of carrier concentration. Nominally doped ZnO films exhibit an increase in the measured optical band gap known as the Burstein-Moss effect. Dominant band gap narrowing is observed with increased doping. XPS and TOFSIMS analyses confirm that In is incorporated in the ZnO material. The In 3d peaks show that no metallic In is present as a result of heavy doping. The XRD phase analysismore » shows a preferential c-axis growth but a shift of the ZnO (002) peak to lower 2-theta values with increasing FWHM as the carrier concentration increases indicates the decline in the quality of crystallinity. An elongation of the c lattice constant is also observed and is likely to be caused by intersitital In as the amount of In dopants increases. The incorporation of In induces a semiconductor-metal transition between the carrier concentrations of 3.58 – 5.61×10{sup 19} cm{sup −3} and structural changes in the ZnO host material.« less
  • Key elements regarding the use of non-radioactive ionization sources will be presented as related to explosives detection by mass spectrometry and ion mobility spectrometry. Various non-radioactive ionization sources will be discussed along with associated ionization mechanisms pertaining to specific sample types.
  • In order to better understand biochemical processes inside an individual cell, it is important to measure the molecular composition at the submicron level. One of the promising mass spectrometry imaging techniques that may be used to accomplish this is Time-of-Flight Secondary Ion Mass Spectrometry (TOF-SIMS), using MeV energy heavy ions for excitation. MeV ions have the ability to desorb large intact molecules with a yield that is several orders of magnitude higher than conventional SIMS using keV ions. In order to increase the spatial resolution of the MeV TOF-SIMS system, we propose an independent TOF trigger using a STIM (scanningmore » transmission ion microscopy) detector that is placed just behind the thin transmission target. This arrangement is suitable for biological samples in which the STIM detector simultaneously measures the mass distribution in scanned samples. The capability of the MeV TOF-SIMS setup was demonstrated by imaging the chemical composition of CaCo-2 cells.« less
  • Time-of-flight mass spectrometry (TOF MS) is increasingly used in proteomics research. Herein, we report on the development and characterization of an ultra-sensitive TOF MS instrument equipped with an electrodynamic ion funnel trap (IFT) that employs an automatic gain control (AGC) capability. The IFT-TOF MS was coupled to a reverse-phase capillary liquid chromatography (RPLC) separation and evaluated in experiments with complex proteolytic digests. When applied to a global tryptic digest of Shewanella oneidensis proteins, an order-of-magnitude increase in sensitivity compared to that of the conventional continuous mode of operation was achieved due to efficient ion accumulation prior to TOF MS analysis.more » As a result of this sensitivity improvement and related improvement in mass measurement accuracy, the number of unique peptides identified in the AGC-IFT mode was 5-fold greater than that obtained in the continuous mode.« less
  • Mass spectrometry (MS) has previously proved to be very valuable for characterizing the thermal decomposition of poly-(dimethylsiloxane) (PDMS) via pyrolysis-MS. Secondary ion mass spectrometry (SIMS) has also been applied to identify the various fragments characteristic of PDMS and thus give fingerprint'' spectra for identification purposes. This paper describes the characterization of deuterated linear PDMS -[(CD[sub 3])[sub 2]SiO][sub n]- using time-of-flight secondary ion mass spectrometry. The work is part of a program investigating the conformations and interactions of deuterated siloxanes in isotopic blends -[(CD[sub 3])[sub 2]SiO][sub n]-/-[CH[sub 3][sub 2]SiO][sub n]- using small-angle neutron scattering. It is therefore clearly important to demonstratemore » that no deuterium/hydrogen exchanges occurred during the synthetic methodology used.« less