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Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers

Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers
Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers
Product ion spectra produced by collision-induced dissociation (CID) in tandem mass spectrometry experiments can differ markedly between instruments. There have been a number of attempts to standardise the production of product ion spectra; however, a consensus on the most appropriate approach to the reproducible production of spectra has yet to be reached. We have previously reported the comparison of product ion spectra on a number of different types of instruments - a triple quadrupole, two ion traps and a Fourier transform ion cyclotron resonance mass spectrometer (Bristow AWT, Webb KS, Lubben AT, Halket JM. Rapid Commun. Mass Spectrom. 2004; 18: 1). The study showed that a high degree of reproducibility was achievable. The goal of this study was to improve the comparability and reproducibility of CID product ion mass spectra produced in different laboratories and using different instruments. This was carried out experimentally by defining a spectral calibration point on each mass spectrometer for product ion formation. The long-term goal is the development of a universal (instrument independent) product ion mass spectral library for the identification of unknowns.
The spectra of 48 compounds have been recorded on eleven mass spectrometers: six ion traps, two triple quadrupoles, a hybrid triple quadrupole, and two quadrupole time-of-flight instruments. Initially, 4371 spectral comparisons were carried out using the data from eleven instruments and the degree of reproducibility was evaluated. A blind trial has also been carried out to assess the reproducibility of spectra obtained during LC/MS/MS.
The results suggest a degree of reproducibility across all instrument types using the tuning point technique. The reproducibility of the product ion spectra is increased when comparing the tandem in time type instruments and the tandem in space instruments as two separate groups. This may allow the production of a more limited, yet useful, screening library for LC/MS/MS identification using instruments of the same type from different manufacturers.
ionization, search, identification, calibration, drugs, liquid-chromatography, trap, point, ms/ms, collision-induced dissociation, ms
0951-4198
1779-1786
Hopley, Chris
cc4ff510-baaa-4f5c-ab6e-7d85e4203e1e
Bristow, Tony
a2667a27-b2d7-4a38-8e66-ca638374326d
Lubben, Anneke
684d6962-5595-467e-9cb6-fa8780cbee08
Simpson, Alec
d6ae9acb-852b-44ae-8de9-0aa2a1719a2c
Bul, Elaine
c59db660-dede-4115-bb54-5f9b2a8d1913
Klagkou, Katerina
7e3ca880-4bdb-43a2-9175-f26303260001
Herniman, Julie
530b1a36-1386-4602-8df7-defa6eb3512b
Langley, John
1613abb0-2586-411d-86ef-e57ccbef3d96
Hopley, Chris
cc4ff510-baaa-4f5c-ab6e-7d85e4203e1e
Bristow, Tony
a2667a27-b2d7-4a38-8e66-ca638374326d
Lubben, Anneke
684d6962-5595-467e-9cb6-fa8780cbee08
Simpson, Alec
d6ae9acb-852b-44ae-8de9-0aa2a1719a2c
Bul, Elaine
c59db660-dede-4115-bb54-5f9b2a8d1913
Klagkou, Katerina
7e3ca880-4bdb-43a2-9175-f26303260001
Herniman, Julie
530b1a36-1386-4602-8df7-defa6eb3512b
Langley, John
1613abb0-2586-411d-86ef-e57ccbef3d96

Hopley, Chris, Bristow, Tony, Lubben, Anneke, Simpson, Alec, Bul, Elaine, Klagkou, Katerina, Herniman, Julie and Langley, John (2008) Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers. Rapid Communications in Mass Spectrometry, 22 (12), 1779-1786. (doi:10.1002/rcm.3545).

Record type: Article

Abstract

Product ion spectra produced by collision-induced dissociation (CID) in tandem mass spectrometry experiments can differ markedly between instruments. There have been a number of attempts to standardise the production of product ion spectra; however, a consensus on the most appropriate approach to the reproducible production of spectra has yet to be reached. We have previously reported the comparison of product ion spectra on a number of different types of instruments - a triple quadrupole, two ion traps and a Fourier transform ion cyclotron resonance mass spectrometer (Bristow AWT, Webb KS, Lubben AT, Halket JM. Rapid Commun. Mass Spectrom. 2004; 18: 1). The study showed that a high degree of reproducibility was achievable. The goal of this study was to improve the comparability and reproducibility of CID product ion mass spectra produced in different laboratories and using different instruments. This was carried out experimentally by defining a spectral calibration point on each mass spectrometer for product ion formation. The long-term goal is the development of a universal (instrument independent) product ion mass spectral library for the identification of unknowns.
The spectra of 48 compounds have been recorded on eleven mass spectrometers: six ion traps, two triple quadrupoles, a hybrid triple quadrupole, and two quadrupole time-of-flight instruments. Initially, 4371 spectral comparisons were carried out using the data from eleven instruments and the degree of reproducibility was evaluated. A blind trial has also been carried out to assess the reproducibility of spectra obtained during LC/MS/MS.
The results suggest a degree of reproducibility across all instrument types using the tuning point technique. The reproducibility of the product ion spectra is increased when comparing the tandem in time type instruments and the tandem in space instruments as two separate groups. This may allow the production of a more limited, yet useful, screening library for LC/MS/MS identification using instruments of the same type from different manufacturers.

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More information

Accepted/In Press date: 8 May 2008
Published date: 30 June 2008
Keywords: ionization, search, identification, calibration, drugs, liquid-chromatography, trap, point, ms/ms, collision-induced dissociation, ms
Organisations: Chemistry

Identifiers

Local EPrints ID: 147649
URI: http://eprints.soton.ac.uk/id/eprint/147649
ISSN: 0951-4198
PURE UUID: 936f17f9-8f2d-4a47-bca6-55c28887cd63
ORCID for Julie Herniman: ORCID iD orcid.org/0000-0003-4834-1093

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Date deposited: 26 Apr 2010 09:19
Last modified: 17 Dec 2019 01:54

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Contributors

Author: Chris Hopley
Author: Tony Bristow
Author: Anneke Lubben
Author: Alec Simpson
Author: Elaine Bul
Author: Katerina Klagkou
Author: Julie Herniman ORCID iD
Author: John Langley

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