29^th BMSS Annual Meeting
September 9 - 12, 2007
Edinburgh, Scotland

www.bmss.org.uk

Presentations & Orals

Automated Component Detection and Matrix Analysis of Time Resolved MS data - Analysis of Wine Volatiles by GC/MS

A.Hall¹, S.J.Campbell², J.Moncur<sup>2

1</sup>Hall Analytical, Floats Road, Manchester, UK
²SpectralWorks Ltd, Runcorn, WA7 4QX.

The process of determining components by hand, particularly minor components in unknown samples, from GCMS and LCMS data is tedious, time consuming and may be subjective, from day to day and from analyst to analyst. In many of the ‘Omics’ applications the analyst may not yet know what the key variables are, therefore consistent and in depth data mining is essential.

The ability to review time resolved MS data, such as GC, or LC, across a number of similar samples in an objective and quantitative manner was presented. Samples of wine were analyzed by GC/MS to observe how the pattern of volatile components changed with time following initial opening and pouring. Chromatographic component determination was carried out using a proprietary software algorithm whereby a component spectral library was created to allow a qualitative matrix analysis between the samples. The use of an internal standard permits quantitative data to be presented with respect to changes in, rather than absolute, concentrations of components. This allowed the tracking of ‘Unidentified’ components across the matrix.


A Zero Footprint Open Access System for Unified Operation, Data Presentation and User Training

J.M.Herniman¹, S.J.Campbell², J.Moncur². G.J.Langley<sup>1

1</sup>School of Chemistry, University of Southampton, SO17 1BJ.
²SpectralWorks Ltd, Runcorn, WA7 4QX.

Key to providing any high throughput open access service is the ease of accessibility for the user and ease of administration and training for the analyst. The first academic open access (OA) API system was installed for the research school at Southampton Chemistry in 1995 and was subsequently has been followed by OA EI and CI GC MS and an additional OA API system in 2000, the latter used by both undergraduate and post-graduate chemists.

Whilst the introduction of open access dramatically reduced the analyst’s time for data acquisition the three different open access software options, from two different vendors, means that significant time is taken up training the individual user, 150+ postgraduates and undergraduates. The annual churn of this user base on a 3-4 year cycle exacerbates this training load. A further call on the mass spectrometrist’s time is the need for electronic copies of data for publications and presentations. Again this erodes the gain expected in productivity gained by the OA approach. The option of users or research groups having their own copies of each software option is prohibitively expensive and would also require a regular training regime. Proprietary software packages are available within the MS facility for access to e-data but this again takes analyst time in training, re-training due to lack of use and users often waste their time needlessly reprocessing data.

To address these issues and further enhance the administration of OA systems a vendor independent, web-based open access interface, RemoteAnalyzer, has been developed in conjunction with SpectralWorks. This offers a one-stop-option for sample submission across platforms, provides uniform e-data output and enhances data security by immediately archiving a clone of the raw data files on a remote server. One-off training can be undertaken in a lecture theatre via a live web-link, dramatically reducing MS staff time dedicated to user training. The only requirement for the user is access to a web-browser enabled computer, i.e. no software licence cost to the user.

This system is currently in use at Southampton Chemistry and the benefits outlined above are already being realised. The mass spectrometrist does not need to compromise choice of open access instrumentation based on functionality of proprietary open access software since RemoteAnalyzer is a cross-platform option. Additional benefits include the ease of system and sample monitoring, enhanced administration benefits such as real-time accounting and tracking of group and individual usage.


59^th Pittsbugh Conference
March 1 - 7, 2008
New Orleans, USA

www.pittcon.org


56^th ASMS Conference on Mass Spectrometry
June 1 - 5, 2008
Denver, USA

www.asms.org