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Articles and Columns

Philip F. Taday and David A. Newnham

TeraView Limited, 302/304 Cambridge Science Park, Milton Road, Cambridge, CB4 0WG, UK. E-mail: [email protected]

Andy Meharg

School of Biological Sciences, University of Aberdeen, Cruickshank Building, St Machar Drive, Aberdeen, AB24 3UU, Scotland

Raymond J. Abraham and Mehdi Mobli

Chemistry Department, The University of Liverpool, PO Box 147, Liverpool L69 3BX, UK

Peter J. Jenks

the Jenks Partnership, Newhaven House, Junction Road, Alderbury, Salisbury, Wiltshire SP5 3AZ, UK. E-mail: [email protected]

A.M.C. Davies

Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK

Phillip R. Greene and Colin D. Bain

Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Mansfield Road, Oxford, OX1 3TA, UK

Richard A. Crocombe

Axsun Technologies, Inc., 1 Fortune Drive, Billerica, MA 01821, USA

Steve Down

HD Science Limited, 16 Petworth Avenue, Toton, Nottingham NG9 6JF, UK

Peter J. Jenks

the Jenks Partnership, Newhaven House, Junction Road, Alderbury, Salisbury, Wiltshire SP5 3AZ, UK. E-mail: [email protected]

Tony Davies

External Professor, University of Glamorgan, UK c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany

J. Mortona and Simon M. Nelmsb

aBiological Monitoring, Health and Safety Laboratory, Broad Lane, Sheffield, S3 7HQ, UK
bThermo Electron Corporation, Ion Path, Road Three, Winsford, Cheshire, CW7 3BX, UK

A.M.C. Davies

Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK

Peter J. Jenks

the Jenks Partnership, Newhaven House, Junction Road, Alderbury, Salisbury, Wiltshire SP5 3AZ, UK. E-mail: [email protected]

Peter Wilhelm,a Boril Chernev,a Peter Pölt,a Gerald Kothleitner,a Klaus-Jochen Eichhorn,b Gisela Pompe,b Nikola Johnerc and Alexander Piryc

aResearch Institute for Electron Microscopy, Graz University of Technology; Steyrergasse 17, A-8010 Graz, Austria. E-mail: [email protected]
bInstitute of Polymer Research Dresden; Hohe Straße 6, D-01069 Dresden, Germany

In recent years, the newly-developed soft ionisation techniques together with the possibility to measure masses by high-resolution mass analysers with high transmission and with a broad mass-to-charge range have given mass spec-trometry the opportunity to add complementary information to the protein structural biology community.

Gabriel Pinto and Isabel Paz

Departamento de Ingeniería Química Industrial y del Medio Ambiente, E.T.S.I. Industriales, Universidad Politécnica de Madrid, José Gutiérrez Abascal 2, 28006 Madrid, Spain

The goal of building a multivariate calibration model is to predict a chemical or physical property from a set of predictor variables, e.g. analyte concentration or octane number from a near infrared (NIR) spectrum. A good multivariate calibration model should be able to replace the laborious, possibly imprecise reference method. The quality of a model therefore primarily depends on its predictive ability. Other properties such as interpretability of the model coefficients might also be of interest, but here the focus is on the problem of quantifying the predictive ability.

Tony Davies

External Professor, University of Glamorgan, UK, c/o Creon Lab Control AG, Europaallee 27–29 50226 Frechen, Germany

Peter J. Jenksa and Robert Lenkb

athe Jenks Partnership, Newhaven House, Junction Road, Alderbury, Salisbury, Wiltshire SP5 3AZ, UK. E-mail: [email protected]
bRomil Ltd, The Source, Convent Drive, Waterbeach, Cambridge CB5 9QT, UK. E-mail: [email protected]

Philippe Colomban

LA​DIR-UMR 7075 CNRS & Université P. & M. Curie, 2 rue Henry Dunant, 94320 Thiais, France