Fundamental definitions and confusions in mass spectrometry about mass assignment, centroiding and resolution

TrAC - Trends in Analytical Chemistry

Volumn 53, Issue , 2014, Pages 126-136

  Urban, Jan ^a,b   Afseth, Nils Kristian ^a   Štys, Dalibor ^b  

^a NOFIMA   (Norway)

^b UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

Author keywords

Discriminability; Distinguishability; Full width at half maximum (FWHM); Gas chromatography; Liquid chromatography; Mass peak; Mass spectrometry (MS); Resolution; Resolving power; Savitzky Golay

Indexed keywords

DATA HANDLING; GAS CHROMATOGRAPHY; LIQUID CHROMATOGRAPHY; OPTICAL RESOLVING POWER;

CENTROIDING; DISCRIMINABILITY; DISTINGUISHABILITY; MASS ASSIGNMENTS; MASS DETECTION; MASS PEAK; MASS SPECTRA; SAVITZKY-GOLAY;

MASS SPECTROMETRY;

ELUTION; FILTER HYBRIDIZATION; GAS CHROMATOGRAPHY; IONIZATION CHAMBER; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; OPTICAL RESOLUTION; PRIORITY JOURNAL; REVIEW; THEORETICAL SAMPLE; WAVELET ANALYSIS;

EID: 84888270984     PISSN: 01659936     EISSN: 18793142     Source Type: Journal    
DOI: 10.1016/j.trac.2013.07.010     Document Type: Review

References (51)

1. V. Lindberg. Uncertainties, Graphing, and the Vernier Caliper. Rochester Institute of Technology, (2003).
2. Liland K.H. Multivariate methods in metabolomics - from pre-processing to dimension reduction and statistical analysis. Trends Anal. Chem. 2011, 30(6):827-841.
3. A.G. Stephenson; L.S. LaPiana.; D.R. Mulville; P.J. Rutledge; F.H. Bauer; D. Folta; G.A. Dukeman; R. Sackheim et al. Mars Climate Orbiter Mishap Investigation Board Phase I Report. NASA (1999).
4. R.K. Boyd, C. Basic, R.A. Bethem. Trace Quantitative Analysis by Mass Spectrometry, Wiley, 2008, p: 8, 249, 256.
5. Cox J., Mann M. Computational principles of determining and improving mass precision and accuracy for proteome measurements in an Orbitrap. J. Am. Soc. Mass Spectrom. 2009, 20(8):1477-1485.
6. M.C. McMaster, HPLC, a practical user's guide, Wiley, 2007.
7. R.E. Ardrey. Liquid Chromatography Mass Spectrometry: An Introduction, Wiley, 2003.
8. D. Noble. The Music of Life: Biology beyond genes, Oxford University Press, 2006.
9. Katajama M., Orešič M. Data processing for mass spectrometry-based metabolomics. J. Chromatogr. A 2007, 1158:318-328.
10. Urban J., Vaněk J., Soukup J., Štys D. Expertomica metabolite profiling: getting more information from LC-MS using the stochastic systems approach. Bioinformatics 2009, 25(20):2764-2767. Oct 15.
11. Compendium of Analytical Nomenclature (definitive rules 1997), 3rd edition Inczedy, J.; Lengyel, T. and Ure, A.M. Blackwell Science, 1998 [ISBN 0-86542-6155], on-line version: http://old.iupac.org/publications/analytical_compendium Web site constructed by David S. Moore, Last updated 31 07 2002.
12. E.R. Cohen, T. Cvitas, J.G. Frey, B. Holmström, K. Kuchitsu, R. Marquardt, I. Mills, F. Pavese, M. Quack, J. Stohner, H.L. Strauss, M. Takami, A.J. Thor, "Quantities, Units and Symbols in Physical Chemistry", IUPAC Green Book, third ed., 2nd Printing, IUPAC & RSC Publishing, Cambridge (2008).
13. R.G. Cooks, A. L. Rockwood. 'The 'Thomson'. A suggested unit for mass spectroscopists, Rapid Communications in Mass Spectrometry 5(2), 93, (1991).
14. Bureau International des Poids et Mesures. Le système International d'Unités (SI). 8th French and English Edition, BIPM, Sèvres, 2006.
15. Murphy R.C., Gaskell S.J. New applications of Mass Spectrometry in Lipid analysis. J. Biol. Chem. 2011, 286:25427-25433.
16. Author Guidelines, Rapid Communications in Mass Spectrometry. Wiley Interscience. 2012.
17. Bertram T.H., Kimmel J.R., Crisp T.A., Ryder O.S., Yatavelli R.L.N., Thornton J.A., Cubison M.J., Gonin M., Worsnop D.R. A field-deployable, chemical ionization time-of-flight mass spectrometer: application to the measurement of gas-phase organic and inorganic acids. Atmos. Meas. Tech. Discuss. 2011, 4:1963-1987.
18. Schulze W.X., Usadel B. Quantitation in mass-spectrometry-based proteomics. Annu. Rev. Plant Biol. 2010, 61:491-516.
19. Manicke N.E., Dill A.L., Ifa D.R., Cooks R.G. High-resolution tissue imaging on an orbitrap mass spectrometer by desorption electrospray ionization mass spectrometry. J. Mass Spectrom. 2010, 45(2):223-226.
20. B.N. Pramanik, M.S. Lee, G. Chen, S.A. Smith, R.W. Smith, Y. Xia, Z. Ouyang; Chapter Introduction to Mass Spectrometry in Characterization of Impurities and Degradants Using Mass Spectrometry, Willey, 2011.
21. F.W. McLafferty, F. Tureček; Interpretation of Mass Spectra, University Science Books, 1993.
22. E. de Hoffmann, V. Stroobant, Mass Spectrometry: Principles and Applications, Wiley-Interscience, 2007.
23. S. Sechi, Quantitative Proteomics by Mass Spectrometry (Methods in Molecular Biology), Humana Press, 2007.
24. I. Eidhammer, K.Flikka, L. Martens, S.-O. Mikalsen, Computational Methods for Mass Spectrometry Proteomics, Wiley-Interscience, 2008.
25. O.D. Sparkman, Mass Spectrometry Desk Reference, Global View, 2006.
26. J.T. Watson, O.D. Sparkman, Introduction to Mass Spectrometry: Instrumentation, Applications, and Strategies for Data Interpretation, Wiley, 2007.
27. Ch. Dass, Fundamentals of Contemporary Mass, Wiley - Interscience, 2007.
28. Den Dekker A.J., van den Bos A. Resolution: a survey. J. Opt. Soc. Am. A 1997, 14(3):547-557.
29. J.Urban, An Induction to the Theory of Stochastic Systems, Lectures, University of South Bohemia, 2010. http://www.auc.cz/ipb/vpk/doc/stochastika112010/stochastika_urban_prez.pdf.
30. T. Mallet, Elemental composition from accurate m/z determinations, Essay, University of Greenwich, 2005.
31. Grange A.H., Brumley W.C. A mass peak profile generation model to facilitate determination of elemental compositions based on exact masses and isotopic abundances. J. Am. Soc. Mass Spectrom. 1997, 8(2):170-182.
32. Marshall A.G., Hendrickson C.L., Jackson G.S. Fourier transform ion cyclotron resonance mass spectrometry: a primer. Mass Spectrom. Rev. 1998, 17:1-35.
33. Polettini, A. (ed.), Applications of LC-MS in Toxicology, Pharmaceutical Press, 2006.
34. Ledvij, M, Curve Fitting Made Easy. The Industrial Physicist pp. 24-27 2003.
35. Reed, J., Curve Fitting; Lessons on Introduction to Statistics and Probability, http://argyll.epsb.ca/jreed/, 2000.
36. IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. Last update: 2011-10-11; version: 2.3. http://goldbook.iupac.org.
37. Chi Woo, Aaron Krowne. "mean square error" (version 7). PlanetMath.org. Freely available at. http://planetmath.org/?op=getobj;from=objects;id=1289.
38. Savitzky A., Golay M.J.E. Smoothing and differentiation of data by simplified least squares procedures. Anal. Chem. 1964, 36(8):1627-1639. 10.1021/ac60214a047.
39. Persson P.O., Strang G. Smoothing by Savitzky-Golay and legendre filters. Comm. Comp. Finance 2003, 13:301-316.
40. Browne M., Mayer N., Cutmore T.R.H. A multiscale polynomial filter for adaptive smoothing. Digital Signal Process. 2007, 17(1):69-75.
41. Mass Spectrometry Terms and Definitions Project Page, last modified on 23 08 2011. http://mass-spec.lsu.edu/msterms.
42. Brignell John., Watch Number. Brignell Associates 2006, Mere, Warminster.
43. Christie G. Enke, The science of chemical analysis and the technique of massspectrometry, International Journal of Mass Spectrometry, (2011), V212, I1-3, pp 1-11.
44. K. L. Busch, T.A. Lehman, Guide to Mass Spectrometry, Vch Pub, 2000.
45. The HPLC Troubleshooting Wizard, LC, Resources, 2006.
46. Alcantud J.C.R. Topological separability and axioms of countability in GPO-spaces. Bull. Austal. Math. Soc. 1997, 55:131-142.
47. Quine W.V. Grades of discriminability. J. Philos. 1976, 73(5):113-116.
48. Eric Hoekstra, Henk Wolf, The Principle of Distinctivity, Linguist List (2005), 16.1608.
49. Sturm et al., BMC Bioinformatics (2008), 9, 163.
50. Kohlbacher et al., Bioinformatics (2007), 23, e191-e197.
51. Pluskal T., Castillo S., Villar-Briones A., Orešič M. MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data. BMC Bioinform. 2010, 11:395.