Instrument‐independent tandem mass spectrometry database for XQQ instruments: The dynamical prerequisites

Martinez, Richard I.; Boyd, Robert K.

doi:10.1002/rcm.1290020104

Cited by 22 publications

(9 citation statements)

References 40 publications

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“…It is well known that the observed intensity of a certain fragment ion is controlled by kinetic parameters (e.g. type and density of the collision gas and center‐of‐mass energy) 19. At certain experimental conditions, usually only a subset of all possible fragmentation pathways is observed.…”

Section: Resultsmentioning

confidence: 99%

“…type and density of the collision gas and center‐of‐mass energy) and instrumental parameters (e.g. specifics of the applied ionization technique, efficiency of fragment ion collection, and mass discrimination effects of the detector) 19. The kinetics of a single ion‐molecule‐reaction is an intrinsic, generic, and thus transferable property of the investigated system.…”

Section: Introductionmentioning

confidence: 99%

“…There have been attempts to produce libraries with spectra recorded on a number of mass spectrometric platforms, which have been reviewed 21. The use of tune compounds has been proposed for the ‘normalization’ of experimental conditions, which could help to reduce the inter‐instrument variability of MS/MS spectra and to increase the success rate of automated library search procedures 19, 21–24. Nevertheless, still the inter‐instrument differences in the relative intensities of ions present in MS/MS spectra are significant when strictly measured and statistically evaluated 23, 25–28.…”

Section: Introductionmentioning

confidence: 99%

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On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

et al. 2009

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The inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library originally built on a quadrupole-quadrupole-time-of-flight instrument was examined. The library consisted of 3759 MS/MS spectra collected from 402 reference compounds applying several different collision-energy values for fragmentation. In the course of the multicenter study, 22 test compounds were sent to three different laboratories, where 418 tandem mass spectra were acquired using four different instruments from two manufacturers. The study covered the following types of tandem mass spectrometers: quadrupole-quadrupole-time-of-flight, quadrupole-quadrupole-linear ion trap, quadrupole-quadrupole-quadrupole, and linear ion trap-Fourier transform ion cyclotron resonance mass spectrometer. In each participating laboratory, optimized instrumental parameters were gathered solely from routinely applied workflows. No standardization procedure was applied to increase the inter-instrument comparability of MS/MS spectra. The acquired tandem mass spectra were matched against the established reference library using a sophisticated matching algorithm, which is presented in detail in a companion paper. Correct answers, meaning that the correct compound was retrieved as top hit, were obtained in 98.1% of cases. For the remaining 1.9% of spectra, the correct compound was matched at second rank. The observed high percentage of correct assignments clearly suggests that the developed mass spectral library search approach is to a large extent platform independent.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

et al. 2009

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“…Instrumental design and instrumental parameters applied (e.g. collision energy, collision gas pressure) markedly influence the fragmentation pattern observed . Thus, CID spectra tend to be difficult to reproduce, differing in their relative ion abundances and spectral content .…”

Section: Introductionmentioning

confidence: 99%

Testing an alternative search algorithm for compound identification with the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’

et al. 2013

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A tandem mass spectral database system consists of a library of reference spectra and a search program. State-of-the-art search programs show a high tolerance for variability in compound-specific fragmentation patterns produced by collision-induced decomposition and enable sensitive and specific 'identity search'. In this communication, performance characteristics of two search algorithms combined with the 'Wiley Registry of Tandem Mass Spectral Data, MSforID' (Wiley Registry MSMS, John Wiley and Sons, Hoboken, NJ, USA) were evaluated. The search algorithms tested were the MSMS search algorithm implemented in the NIST MS Search program 2.0g (NIST, Gaithersburg, MD, USA) and the MSforID algorithm (John Wiley and Sons, Hoboken, NJ, USA). Sample spectra were acquired on different instruments and, thus, covered a broad range of possible experimental conditions or were generated in silico. For each algorithm, more than 30,000 matches were performed. Statistical evaluation of the library search results revealed that principally both search algorithms can be combined with the Wiley Registry MSMS to create a reliable identification tool. It appears, however, that a higher degree of spectral similarity is necessary to obtain a correct match with the NIST MS Search program. This characteristic of the NIST MS Search program has a positive effect on specificity as it helps to avoid false positive matches (type I errors), but reduces sensitivity. Thus, particularly with sample spectra acquired on instruments differing in their setup from tandem-in-space type fragmentation, a comparably higher number of false negative matches (type II errors) were observed by searching the Wiley Registry MSMS.

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“…Instrument‐independent CID product ion distributions of [H 3 O] + /GLV and [NO] + /GLV reaction products could not be obtained in our FA‐TMS instrument because mass discrimination in the TMS probe cannot be properly determined due to the complex interplay of MS/MS parameters . Even though numerical values for the distributions obtained in this work are not directly applicable to other tandem MS instrumentation, the same CID product ions are expected to occur.…”

Section: Resultsmentioning

confidence: 91%

Studies in search of selective detection of isomeric biogenic hexen‐1‐ols and hexanal by flowing afterglow tandem mass spectrometry using [H₃O]⁺ and [NO]⁺ reagent ions

Dhooghe

Vansintjan

Schoon

et al. 2012

Rapid Comm Mass Spectrometry

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Instrument‐independent tandem mass spectrometry database for XQQ instruments: The dynamical prerequisites

Cited by 22 publications

References 40 publications

On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

Testing an alternative search algorithm for compound identification with the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’

Studies in search of selective detection of isomeric biogenic hexen‐1‐ols and hexanal by flowing afterglow tandem mass spectrometry using [H₃O]⁺ and [NO]⁺ reagent ions

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Instrument‐independent tandem mass spectrometry database for XQQ instruments: The dynamical prerequisites

Cited by 22 publications

References 40 publications

On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

On the inter‐instrument and inter‐laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

Testing an alternative search algorithm for compound identification with the ‘Wiley Registry of Tandem Mass Spectral Data, MSforID’

Studies in search of selective detection of isomeric biogenic hexen‐1‐ols and hexanal by flowing afterglow tandem mass spectrometry using [H3O]+ and [NO]+ reagent ions

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Studies in search of selective detection of isomeric biogenic hexen‐1‐ols and hexanal by flowing afterglow tandem mass spectrometry using [H₃O]⁺ and [NO]⁺ reagent ions