Resolution (mass spectrometry)

This article is about the quantity used in mass spectrometry. For other uses, see Resolution (disambiguation).

In mass spectrometry, resolution is a measure of the ability to distinguish two peaks of slightly different mass-to-charge ratios ΔM, in a mass spectrum.

Resolution and resolving power

There are two different definitions of resolution and resolving power in mass spectrometry.

IUPAC definition

The IUPAC definition for resolution in mass spectrometry is

${\displaystyle R={\cfrac {M}{\Delta M}}=\mathrm {resolution} }$ 

${\displaystyle \Delta M=\mathrm {resolving\ power} }$ 

${\displaystyle M=\mathrm {mass\ of\ the\ (second)\ peak} }$ 

Where a larger resolution indicates a better separation of peaks.^[1][2] This definition is used in a number of mass spectrometry texts.^{[3][4][5][6][7][8][9][10][11]} This use is also implied by the term "high-resolution mass spectrometry."^[12]

A high value for resolution corresponding to good separation of peaks is similar to the convention used with chromatography separations,^[13] although it is important to note that the definitions are not the same.^[14] High resolution indicating better peak separation is also used in ion mobility spectrometry.^[15]

Resolving power definition

Some mass spectrometrists use the definition that is similar to definitions used in some other fields of physics and chemistry. In this case, resolving power is defined as:

${\displaystyle R={\cfrac {M}{\Delta M}}=\mathrm {resolving\ power} }$ 

The minimum peak separation ΔM which allows to distinguish two ion species is then called:

${\displaystyle \Delta M=\mathrm {resolution} }$ 

Resolution and resolving power, when defined in this way, are consistent with IUPAC recommendations for microscopy, optical spectroscopy.^[16][17] and ion microscopy (SIMS) ^[18] but not gas chromatography.^[13] This definition also appears in some mass spectrometry texts.^[19][20][21]

Measuring peak separation

There are several ways to define the minimum peak separation ΔM in mass spectrometry, therefore it is important to report the method used to determine mass resolution when reporting its value. The two most widely used are the peak width definition and the valley definition.^[1]

Peak width definition

In the peak width definition, the value of ΔM is the width of the peak measured at a specified fraction of the peak height, for example 0.5%, 5%, 10% or 50%. The latter is called the full width at half maximum (FWHM).

Valley definition

The valley definition defines ΔM as the closest spacing of two peaks of equal intensity with the valley (lowest value of signal) between them less than a specified fraction of the peak height. Typical values are 10% or 50%. The value obtained from a 5% peak width is roughly equivalent to a 10% valley.^[1]

See also

• Resolution (electron density)
• Image resolution

References

1. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolution in mass spectroscopy". doi:10.1351/goldbook.R05318
2. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolving power in mass spectrometry". doi:10.1351/goldbook.R05321
3. Biemann, Klaus (1962). Mass Spectrometry: Organic Chemical Applications. New York: McGraw-Hill. p. 13. ISBN 0-07-005235-2.
4. Tureček, František; McLafferty, Fred W. (1993). Interpretation of mass spectra. Sausalito, Calif: University Science Books. ISBN 0-935702-25-3.
5. Watson, J. S. (1997). Introduction to mass spectrometry. Philadelphia: Lippincott-Raven. ISBN 0-397-51688-6.
6. Ashcroft, Alison E. (1997). Ionization methods in organic mass spectrometry. Cambridge, Eng: Royal Society of Chemistry. ISBN 0-85404-570-8.
7. JURGEN H. GROSS; Jnrgen H. Gross (2004). Mass Spectrometry: A Textbook. Berlin: Springer-Verlag. ISBN 3-540-40739-1.
8. Todd, John F. J.; March, Raymond E. (2005). Quadrupole ion trap mass spectrometry. New York: Wiley-Interscience. ISBN 0-471-48888-7.
9. Siuzdak, Gary (2006). The Expanding Role of Mass Spectrometry in Biotechnology, Second Edition. MCC Press. ISBN 0-9742451-2-7.
10. Stroobant, Vincent; Hoffmann, Edmond de (2007). Mass spectrometry: principles and applications. London: J. Wiley. ISBN 978-0-470-03310-4.
11. Ingvar Eidhammer (2007). Computational methods for mass spectrometry proteomics. Chichester: John Wiley & Sons. ISBN 978-0-470-51297-5.
12. VanLear GE, McLafferty FW (1969). "Biochemical aspects of high-resolution mass spectrometry". Annu. Rev. Biochem. 38: 289–322. doi:10.1146/annurev.bi.38.070169.001445. PMID 4896241.
13. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolution in gas chromatography". doi:10.1351/goldbook.R05317
14. Blumberg LM, Kle MS (November 2001). "Metrics of separation in chromatography". J Chromatogr A. 933 (1–2): 1–11. doi:10.1016/S0021-9673(01)01256-0. PMID 11758739.
15. Karpas, Zeev; Eiceman, Gary Alan (2005). Ion mobility spectrometry. Boca Raton: CRC Press. ISBN 0-8493-2247-2.
16. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolution in optical spectroscopy". doi:10.1351/goldbook.R05319
17. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolving power in optical spectroscopy". doi:10.1351/goldbook.R05322
18. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (2006–) "resolving power in ion microscopy". doi:10.1351/goldbook.I03221
19. David O. Sparkman (2006). Mass Spectrometry Desk Reference. Pittsburgh: Global View Pub. ISBN 0-9660813-9-0.
20. Sparkman, O. David (2007). Introduction to mass spectrometry: instrumentation, applications and strategies for data interpretation. Chichester: John Wiley & Sons. ISBN 978-0-470-51634-8.
21. Dass, Chhabil (2007). Fundamentals of contemporary mass spectrometry. Chichester: John Wiley & Sons. ISBN 978-0-471-68229-5.