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The validation of exact mass measurements for small molecules using FT-ICRMS for improved confidence in the selection of elemental formulas

The validation of exact mass measurements for small molecules using FT-ICRMS for improved confidence in the selection of elemental formulas
The validation of exact mass measurements for small molecules using FT-ICRMS for improved confidence in the selection of elemental formulas
The confidence in an individual measurement is the most important factor when selecting the elemental formula candidates from the list of possible elemental compositions following an exact mass measurement. It is the single mass measurement capability rather than the averaged mass measurement potential of the mass spectrometer that is the critical factor when validating the exact mass measurements of small molecules. Here, an experimental protocol has been established to determine the frequency of exact mass measurement by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS) at known relative ion abundance ratios (RA). This in turn allows for statements about the confidence limit for any single exact mass measurement to be made. This is particularly crucial for a high throughput, automated environment where operator intervention is required to be minimal and repeat analyses are to be avoided. The relative ion abundance calculations are essential to determine the working ranges for specific sample ion abundances. Further, it has been shown that if the sample ion abundance is low, then the ion abundance range for the calibration file does not need to be exactly or closely matched, again benefiting the high throughput application.
spectrometry
1044-0305
1100-1108
Herniman, Julie M.
530b1a36-1386-4602-8df7-defa6eb3512b
Langley, G. John
7ac80d61-b91d-4261-ad17-255f94ea21ea
Bristow, Tony W.T
62cf5e51-1a55-4b84-9237-b53886a8c546
O'Connor, Gavin
7ed2445c-71d8-4283-96cc-9868266768e7
Herniman, Julie M.
530b1a36-1386-4602-8df7-defa6eb3512b
Langley, G. John
7ac80d61-b91d-4261-ad17-255f94ea21ea
Bristow, Tony W.T
62cf5e51-1a55-4b84-9237-b53886a8c546
O'Connor, Gavin
7ed2445c-71d8-4283-96cc-9868266768e7

Herniman, Julie M., Langley, G. John, Bristow, Tony W.T and O'Connor, Gavin (2005) The validation of exact mass measurements for small molecules using FT-ICRMS for improved confidence in the selection of elemental formulas. Journal of the American Society for Mass Spectrometry, 16 (7), 1100-1108. (doi:10.1016/j.jasms.2005.02.027).

Record type: Article

Abstract

The confidence in an individual measurement is the most important factor when selecting the elemental formula candidates from the list of possible elemental compositions following an exact mass measurement. It is the single mass measurement capability rather than the averaged mass measurement potential of the mass spectrometer that is the critical factor when validating the exact mass measurements of small molecules. Here, an experimental protocol has been established to determine the frequency of exact mass measurement by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS) at known relative ion abundance ratios (RA). This in turn allows for statements about the confidence limit for any single exact mass measurement to be made. This is particularly crucial for a high throughput, automated environment where operator intervention is required to be minimal and repeat analyses are to be avoided. The relative ion abundance calculations are essential to determine the working ranges for specific sample ion abundances. Further, it has been shown that if the sample ion abundance is low, then the ion abundance range for the calibration file does not need to be exactly or closely matched, again benefiting the high throughput application.

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More information

Published date: 1 July 2005
Keywords: spectrometry

Identifiers

Local EPrints ID: 20824
URI: http://eprints.soton.ac.uk/id/eprint/20824
ISSN: 1044-0305
PURE UUID: 487dd6b7-35d9-48aa-9b2e-8a116ef84076
ORCID for Julie M. Herniman: ORCID iD orcid.org/0000-0003-4834-1093
ORCID for G. John Langley: ORCID iD orcid.org/0000-0002-8323-7235

Catalogue record

Date deposited: 02 Mar 2006
Last modified: 03 Dec 2019 02:04

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