title: Evaluation of the comparability of spectra generated using a tuning point protocol on twelve electrospray ionisation tandem-in-space mass spectrometers.
abstract: Product ion spectra produced by collision-induced dissociation (CID) in tandem mass spectrometry can yield important structural information on organic compounds which can aid in their identification. However, differences in experimental conditions may have a strong effect on the degree of product ion formation and therefore on the features observed in product ion spectra. For this reason, a common approach for library building is the acquisition of several spectra, typically between 5 and 10, each at a different collision energy level. In this study, the use of an alternative approach was investigated, where a tuning point protocol was applied to tune the instruments in an attempt to standardise CID conditions prior to data acquisition. With this approach, the acquisition of a single mass spectrum was sufficient. The stability of the tuning point was investigated and the choice of a commercially available search package to assess spectral comparability was discussed. Finally, the product ion spectra of 33 compounds were acquired on twelve tandem-in-space instruments, including nine triple quadrupoles, one hybrid triple quadrupole linear ion trap and two quadrupole time-of-flight mass spectrometers, resulting in 2178 spectral comparisons being carried out. The results from the spectral comparisons suggest that the use of a tuning point enables the standardisation of the experimental conditions that affect the degree of product ion formation. Indeed, 84.5% of the comparisons demonstrated a good degree of spectral agreement with match scores greater than 700, which we believe is the minimum score for a tentative library match.
authors: LGC, Queens Road, Teddington, TW11 0LY, UK.
authors: E
authors: E
authors: Champarnaud
authors: C
authors: C
authors: Hopley
mesh_terms: D004396:Coloring Agents / Q000737:chemistry; D057225:Data Mining / Q000379:methods*; D016208:Databases, Factual / Q000592:standards*; D010575:Pesticides / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry; D015203:Reproducibility of Results; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization / Q000592:standards*; D053719:Tandem Mass Spectrometry / Q000592:standards*
chemical_list: D004396:Coloring Agents; D010575:Pesticides; D004364:Pharmaceutical Preparations