Data Filtering; Mass Spectrometry Imaging; Kendrick Mass Defect
Abstract :
[en] Kendrick mass defect (KMD) analysis is widely used for helping the detection and identification of chemically related compounds based on exact mass measurements. We report here the use of KMD as a criterion for filtering complex mass spectrometry data set. The method allow automated, easy and efficient data processing, enabling the reconstruction of 2D distributions of families of homologous compounds from MSI images. We show that KMD filtering, based on in-house software, is suitable and robust for high resolution (full width at half-maximum, fwhm, at m/z 410 of 20 000) and very high-resolution (fwhm, at m/z 410 of 160 000) MSI data. This method has been successfully applied to two different types of samples, bacteria cocultures, and brain tissue sections.
Research center :
MolSys - Molecular Systems - ULiège
Disciplines :
Chemistry
Author, co-author :
Kune, Christopher ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.)
Mc Cann, Andréa ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.)
La Rocca, Raphaël ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.)
Arguelles Arias, Anthony ; Université de Liège - ULiège > Département GxABT > Microbial, food and biobased technologies
Tiquet, Mathieu ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Van Kruining, Dann
Martinez Martinez, Pilar
Ongena, Marc ; Université de Liège - ULiège > Département GxABT > Microbial, food and biobased technologies
Eppe, Gauthier ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Quinton, Loïc ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie biologique
Far, Johann ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
De Pauw, Edwin ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Language :
English
Title :
Rapid Visualization of Chemically Related Compounds Using Kendrick Mass Defect As a Filter in Mass Spectrometry Imaging
Publication date :
11 September 2019
Journal title :
Analytical Chemistry
ISSN :
0003-2700
eISSN :
1520-6882
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
91
Issue :
20
Pages :
13112-13118
Peer reviewed :
Peer Reviewed verified by ORBi
European Projects :
H2020 - 731077 - EU_FT-ICR_MS - European Network of Fourier-Transform Ion-Cyclotron-Resonance Mass Spectrometry Centers
Name of the research project :
RHIZOCLIP
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE] CE - Commission Européenne [BE]
Schmitt-Kopplin, P.; Hertkorn, N. Ultrahigh resolution mass spectrometry. Anal. Bioanal. Chem. 2007, 389 (5), 1309-1310, 10.1007/s00216-007-1589-0
Cho, Y.; Ahmed, A.; Islam, A.; Kim, S. Developments in FT-ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics. Mass Spectrom. Rev. 2015, 34 (2), 248-263, 10.1002/mas.21438
Kendrick, E. A Mass Scale Based on CH2 = 14.0000 for High Resolution Mass Spectrometry of Organic Compounds. Anal. Chem. 1963, 35 (13), 2146-2154, 10.1021/ac60206a048
Roach, P. J.; Laskin, J.; Laskin, A. Higher-Order Mass Defect Analysis for Mass Spectra of Complex Organic Mixtures. Anal. Chem. 2011, 83 (12), 4924-4929, 10.1021/ac200654j
Hughey, C. A.; Hendrickson, C. L.; Rodgers, R. P.; Marshall, A. G.; Qian, K. Kendrick Mass Defect Spectrum: A Compact Visual Analysis for Ultrahigh-Resolution Broadband Mass Spectra. Anal. Chem. 2001, 73 (19), 4676-4681, 10.1021/ac010560w
Marshall, A. G.; Rodgers, R. P. Petroleomics: The Next Grand Challenge for Chemical Analysis. Acc. Chem. Res. 2004, 37 (1), 53-59, 10.1021/ar020177t
Morgan, T. E.; Ellacott, S. H.; Wootton, C. A.; Barrow, M. P.; Bristow, A. W. T.; Perrier, S.; O'Connor, P. B. Coupling Electron Capture Dissociation and the Modified Kendrick Mass Defect for Sequencing of a Poly(2-ethyl-2-oxazoline) Polymer. Anal. Chem. 2018, 90 (19), 11710-11715, 10.1021/acs.analchem.8b03591
Lerno, L. A.; German, J. B.; Lebrilla, C. B. Method for the Identification of Lipid Classes Based on Referenced Kendrick Mass Analysis. Anal. Chem. 2010, 82 (10), 4236-4245, 10.1021/ac100556g
Nakamura, S.; Cody, R. B.; Sato, H.; Fouquet, T. Graphical Ranking of Divisors to Get the Most out of a Resolution-Enhanced Kendrick Mass Defect Plot. Anal. Chem. 2019, 91 (3), 2004-2012, 10.1021/acs.analchem.8b04371
Zheng, Q.; Morimoto, M.; Sato, H.; Fouquet, T. Resolution-enhanced Kendrick mass defect plots for the data processing of mass spectra from wood and coal hydrothermal extracts. Fuel 2019, 235, 944-953, 10.1016/j.fuel.2018.08.085
Roullier-Gall, C.; Witting, M.; Gougeon, R. D.; Schmitt-Kopplin, P. High precision mass measurements for wine metabolomics. Front. Chem. 2014, 2, 102, 10.3389/fchem.2014.00102
Matyash, V.; Liebisch, G.; Kurzchalia, T. V.; Shevchenko, A.; Schwudke, D. Lipid extraction by methyl-tert-butyl ether for high-throughput lipidomics. J. Lipid Res. 2008, 49 (5), 1137-46, 10.1194/jlr.D700041-JLR200
Youmans, K. L.; Tai, L. M.; Nwabuisi-Heath, E.; Jungbauer, L.; Kanekiyo, T.; Gan, M.; Kim, J.; Eimer, W. A.; Estus, S.; Rebeck, G. W.; Weeber, E. J.; Bu, G.; Yu, C.; Ladu, M. J. APOE4-specific changes in Abeta accumulation in a new transgenic mouse model of Alzheimer disease. J. Biol. Chem. 2012, 287 (50), 41774-86, 10.1074/jbc.M112.407957
Debois, D.; Ongena, M.; Cawoy, H.; De Pauw, E. MALDI-FTICR MS imaging as a powerful tool to identify Paenibacillus antibiotics involved in the inhibition of plant pathogens. J. Am. Soc. Mass Spectrom. 2013, 24 (8), 1202-13, 10.1007/s13361-013-0620-2
Chambers, M. C.; Maclean, B.; Burke, R.; Amodei, D.; Ruderman, D. L.; Neumann, S.; Gatto, L.; Fischer, B.; Pratt, B.; Egertson, J.; Hoff, K.; Kessner, D.; Tasman, N.; Shulman, N.; Frewen, B.; Baker, T. A.; Brusniak, M. Y.; Paulse, C.; Creasy, D.; Flashner, L.; Kani, K.; Moulding, C.; Seymour, S. L.; Nuwaysir, L. M.; Lefebvre, B.; Kuhlmann, F.; Roark, J.; Rainer, P.; Detlev, S.; Hemenway, T.; Huhmer, A.; Langridge, J.; Connolly, B.; Chadick, T.; Holly, K.; Eckels, J.; Deutsch, E. W.; Moritz, R. L.; Katz, J. E.; Agus, D. B.; MacCoss, M.; Tabb, D. L.; Mallick, P. A cross-platform toolkit for mass spectrometry and proteomics. Nat. Biotechnol. 2012, 30 (10), 918-20, 10.1038/nbt.2377
Yang, J. Y.; Phelan, V. V.; Simkovsky, R.; Watrous, J. D.; Trial, R. M.; Fleming, T. C.; Wenter, R.; Moore, B. S.; Golden, S. S.; Pogliano, K.; Dorrestein, P. C. Primer on Agar-Based Microbial Imaging Mass Spectrometry. J. Bacteriol. 2012, 194 (22), 6023-6028, 10.1128/JB.00823-12
Debois, D.; Jourdan, E.; Smargiasso, N.; Thonart, P.; De Pauw, E.; Ongena, M. Spatiotemporal Monitoring of the Antibiome Secreted by Bacillus Biofilms on Plant Roots Using MALDI Mass Spectrometry Imaging. Anal. Chem. 2014, 86 (9), 4431-4438, 10.1021/ac500290s
Boya, P. C. A.; Fernández-Marín, H.; Mejía, L. C.; Spadafora, C.; Dorrestein, P. C.; Gutiérrez, M. Imaging mass spectrometry and MS/MS molecular networking reveals chemical interactions among cuticular bacteria and pathogenic fungi associated with fungus-growing ants. Sci. Rep. 2017, 7 (1), 5604, 10.1038/s41598-017-05515-6
Dunham, S. J. B.; Ellis, J. F.; Li, B.; Sweedler, J. V. Mass Spectrometry Imaging of Complex Microbial Communities. Acc. Chem. Res. 2017, 50 (1), 96-104, 10.1021/acs.accounts.6b00503
Ongena, M.; Jacques, P. Bacillus lipopeptides: versatile weapons for plant disease biocontrol. Trends Microbiol. 2008, 16 (3), 115-125, 10.1016/j.tim.2007.12.009
Molina-Santiago, C.; Pearson, J. R.; Navarro, Y.; Berlanga-Clavero, M. V.; Caraballo-Rodriguez, A. M.; Petras, D.; Garcia-Martin, M. L.; Lamon, G.; Haberstein, B.; Cazorla, F. M.; de Vicente, A.; Loquet, A.; Dorrestein, P. C.; Romero, D. The extracellular matrix protects Bacillus subtilis colonies from Pseudomonas invasion and modulates plant co-colonization. Nat. Commun. 2019, 10 (1), 1919, 10.1038/s41467-019-09944-x
Stoeckli, M.; Staab, D.; Staufenbiel, M.; Wiederhold, K.-H.; Signor, L. Molecular imaging of amyloid β peptides in mouse brain sections using mass spectrometry. Anal. Biochem. 2002, 311 (1), 33-39, 10.1016/S0003-2697(02)00386-X
Shimma, S.; Sugiura, Y.; Hayasaka, T.; Hoshikawa, Y.; Noda, T.; Setou, M. MALDI-based imaging mass spectrometry revealed abnormal distribution of phospholipids in colon cancer liver metastasis. J. Chromatogr. B: Anal. Technol. Biomed. Life Sci. 2007, 855 (1), 98-103, 10.1016/j.jchromb.2007.02.037
Zoriy, M.; Matusch, A.; Spruss, T.; Becker, J. S. Laser ablation inductively coupled plasma mass spectrometry for imaging of copper, zinc, and platinum in thin sections of a kidney from a mouse treated with cis-platin. Int. J. Mass Spectrom. 2007, 260 (2), 102-106, 10.1016/j.ijms.2006.09.012
Murphy, R. C.; Hankin, J. A.; Barkley, R. M. Imaging of lipid species by MALDI mass spectrometry. J. Lipid Res. 2009, 50 (Suppl), S317-22, 10.1194/jlr.R800051-JLR200
Burnum, K. E.; Cornett, D. S.; Puolitaival, S. M.; Milne, S. B.; Myers, D. S.; Tranguch, S.; Brown, H. A.; Dey, S. K.; Caprioli, R. M. Spatial and temporal alterations of phospholipids determined by mass spectrometry during mouse embryo implantation. J. Lipid Res. 2009, 50 (11), 2290-2298, 10.1194/jlr.M900100-JLR200
Wenk, M. R. The emerging field of lipidomics. Nat. Rev. Drug Discovery 2005, 4 (7), 594-610, 10.1038/nrd1776
Orešič, M.; Hänninen, V. A.; Vidal-Puig, A. Lipidomics: a new window to biomedical frontiers. Trends Biotechnol. 2008, 26 (12), 647-652, 10.1016/j.tibtech.2008.09.001
Yang, K.; Han, X. Lipidomics: Techniques, Applications, and Outcomes Related to Biomedical Sciences. Trends Biochem. Sci. 2016, 41 (11), 954-969, 10.1016/j.tibs.2016.08.010
Lam, S. M.; Shui, G. Lipidomics as a Principal Tool for Advancing Biomedical Research. J. Genet. Genomics 2013, 40 (8), 375-390, 10.1016/j.jgg.2013.06.007
Sparvero, L. J.; Amoscato, A. A.; Dixon, C. E.; Long, J. B.; Kochanek, P. M.; Pitt, B. R.; Baylr, H.; Kagan, V. E. Mapping of phospholipids by MALDI imaging (MALDI-MSI): realities and expectations. Chem. Phys. Lipids 2012, 165 (5), 545-562, 10.1016/j.chemphyslip.2012.06.001
Ellis, S. R.; Paine, M. R. L.; Eijkel, G. B.; Pauling, J. K.; Husen, P.; Jervelund, M. W.; Hermansson, M.; Ejsing, C. S.; Heeren, R. M. A. Automated, parallel mass spectrometry imaging and structural identification of lipids. Nat. Methods 2018, 15 (7), 515-518, 10.1038/s41592-018-0010-6
Carter, C. L.; McLeod, C. W.; Bunch, J. Imaging of Phospholipids in Formalin Fixed Rat Brain Sections by Matrix Assisted Laser Desorption/Ionization Mass Spectrometry. J. Am. Soc. Mass Spectrom. 2011, 22 (11), 1991, 10.1007/s13361-011-0227-4
McDonnell, L. A.; van Remoortere, A.; de Velde, N.; van Zeijl, R. J. M.; Deeldera, A. M. Imaging mass spectrometry data reduction: Automated feature identification and extraction. J. Am. Soc. Mass Spectrom. 2010, 21 (12), 1969-1978, 10.1016/j.jasms.2010.08.008
