Senior Research Fellow
FT-ICR MS Group
Department of Chemistry
The University of Warwick
Millburn Hill Road
Coventry CV4 7AL, UK
Desk: +44 (0) 24 7615 1781
FT ICR Office: +44 (0) 24 7615 1304
Lab: +44 (0) 24 7615 1305
Email: d dot p dot a dot kilgour at warwick dot ac dot uk
David has interests across many area of applied instrumentation. He is working on projects developing new software to improve mass spectrometry post processing; new ionisation and fragmentation sources for mass spectrometry; a novel, rapid and low cost method for the construction of FT-ICR cells; providing new insights into quadrupole mass analyser fundamentals; and applications of artificial intelligence to bioinformatics, environmental and medical applications. His particular areas of interest are in developing instrumental analytical solutions to real world problems.
Autophaser - For absorption mode FT-ICR MS spectra
AUTOPHASER v6 is now available!
Autophaser is an algorithm designed to help users produce absorption mode FT-ICR MS spectra. Autophaser is based, in part, on the work presented in: Autophaser: An Algorithm for Automated Generation of Absorption Mode Spectra for FT-ICR MS.
Download Autophaser: To download Autophaser to use on your own data, fill in this form and the system will email you the details of how to download the installer. We are using this form as a method of trying to understand the breadth of interest in Autophaser. Your details will go no further.
You will also need to install the Labview Run Time Engine prior to installing Autphaser. The Labview Run Time Engine can be downloaded from the NI website. The 64bit runtime engine can be downloaded from this link.
We have only tested Autophaser on 64bit Windows 7 machines.
A guide to the use of Autophaser can be found here.
Autophaser is a work in progress - there will probably be some rough edges!
Automatic Peak Assignment (nD KMD Algorithm)
The nD KMD algorithm, developed by David Kilgour at the University of Warwick provides a method for automatically assigning formulae to accurate mass spectral peaks in complex mixtures. Unlike many other algorithm, this method includes many internal checks in order to reduce the probablity of false assignments. The nD KMD algorithm was presented in Analytical Chemistry, 2012, 84 (17), pp 7431–7435: Appropriate Degree of Trust: Deriving Confidence Metrics for Automatic Peak Assignment in High-Resolution Mass Spectrometry
A related method can also be used to provide charge state assignment of ions, even when the isotope peaks are hidden in the noise - Analytical Chemistry, 2012, 84 (17), pp 7436–7439: Use of an Artificial Immune System Derived Method for the Charge State Assignment of Small-Molecule Mass Spectra
This work was also repsented at ASMS 2012:
Deriving confidence metrics for automatic peak assignment through n-D Kendrick defect inference networks
Or - “Getting software to do the hard work—so you don’t have to!”
Electronic version - click here
Papers and Chapters
Y. Qi, H. Li, R.H. Wills, P. Perez-Hurtado, X. Yu, D.P.A. Kilgour, M.P. Barrow, C. Lin, P.B. O’Connor. Absorption-Mode Fourier Transform Mass Spectrometry: the Effects of Apodization and Phasing on Modified Protein Spectra. J. Am. Soc. Mass Spectrom 2013.
David P. A. Kilgour, Rebecca H. Wills, Yulin Qi, and Peter B. O'Connor. Autophaser: An Algorithm for Automated Generation of Absorption Mode Spectra for FT-ICR MS. Analytical Chemistry, 2013, doi 0.1021/ac303289c
Hilder, J. A.; Owens, N. D. L.; Neal, M. J.; Hickey, P. J.; Cairns, S. N.; Kilgour, D. P. A.; Timmis, J.; Tyrrell, A. M. Chemical Detection Using the Receptor Density Algorithm. Systems, Man, and Cybernetics, Part C: Applications and Reviews, IEEE Transactions on , 2012, 42(6), 1730-1741
David P. A. Kilgour, C. Logan Mackay, Patrick R. R. Langridge-Smith, and Peter B. O’Connor. Appropriate Degree of Trust: Deriving Confidence Metrics for Automatic Peak Assignment in High-Resolution Mass Spectrometry. Analytical Chemistry, 2012, 84 (17), 7431-7435
David P. A. Kilgour, C. Logan Mackay, Patrick R. R. Langridge-Smith, and Peter B. O’Connor. Use of an Artificial Immune System Derived Method for the Charge State Assignment of Small-Molecule Mass Spectra. Analytical Chemistry, 2012, 84 (17), 7436-7439
Pilar Perez Hurtado, Pui Yiu Lam, David Kilgour, Anthony Bristow, Eileen McBride, and Peter B. O’Connor. Use of High Resolution Mass Spectrometry for Analysis of Polymeric Excipients in Drug Delivery Formulations. Analytical Chemistry, 2012, 84 (20), 8579-8586
Mouton R, Semet V, Kilgour D, Brookes MD, Binh VT. Polymer embedded C nanopearls field emission cathodes for time of flight mass spectrometers. J Vac Sci Technol B 2008; 26: 755-759
Cairns SN, Kilgour DPA, Murrell J, Parris R, Rush M, Groves DM, Brookes MD. Mass
spectrometry screening techniques. P 81-88 In Thompson KC, Gray J eds. Water Contamination Emergencies: Enhancing Our Response. Cambridge: Royal Society of Chemistry; 2006
Cotte-Rodriquez I, Handberg E, Noll RJ, Kilgour DPA, Cooks RG. Improved detection of low vapor pressure compounds in air by serial combination of single-sided membrane introduction with fiber introduction mass spectrometry (SS-MIMS-FIMS). Analyst, 2005; 130: 679-686
Conference Posters and Lectures
Conference Lecture: Parameter Optimisation in the Receptor Density Algorithm. Hilder JA, Owens NDL, Hickey PJ, Cairns SN, Kilgour DPA, Timmis J, Tyrrell AM. 10th International Conference on Artificial Immune Systems. 2011
Conference Lecture: Applying systems concepts to the development of portable detection instrumentation. Kilgour DPA, Gordon Research Conference on Detecting Illicit Substances: Explosives & Drugs. 2007
Poster Title: Results of modelling study on the effects of miniaturisation on quadrupole
performance. Kilgour DPA, Brookes MD. Gordon Research Conference on Detecting Illicit Substances: Explosives & Drugs. 2005
Conference Lecture: Implications of miniaturising Linear Ion Trap arrays for portable detectors. Kilgour DPA, Cairns SN, Murrell J, Brookes MD, Pedder RE, Todd JFJ. 53rd ASMS Conference.
Poster Title: Implications of miniaturising Linear Ion Trap arrays for portable detectors. Kilgour DPA, Cairns SN, Murrell J, Brookes, MD, Todd, JFJ. 7th Sanibel Conference on Mass Spectrometry. 2005
Poster Title: Features of failure of coated silicon field emitter ionisation sources. Kilgour DPA, Cairns SN, Groves DM, Kent BJ, Aplin K, Huq SE, Stevens R. 52nd ASMS Conference. 2004
Poster Title: A Piezoelectric Droplet-on-Demand Interface for the Orbitrap Mass Spectrometer. Poster Kilgour DPA, Mackay CL, Langridge-Smith PRR. 50th ASMS Conference. 2002
Probably the most productive and idiosyncratic meeting you'll ever encounter. One you'll not want to miss and a time you'll never forget.
2nd - 6th September 2013
Book your place before it's too late!