E L S E V I E R Chemometrics and InteUigent Laboratory Systems 36 (1997) 247

Chemometrics and intelligent laboratory systems

Book Review

D.N. Rutledge (Ed.), Signal Treatment and Signal Analysis in NMR, Elsevier, Amsterdam, 1996 (ISBN 0-AA.4-81986-X). 566 pp. Price: Dr . 525.00/US $ 328.25.

NMR spectroscopy generates an enormous vol- ume of data containing information on a wide variety of molecular and macroscopic properties. Routine processing of large, high resolution spectroscopic data sets has forced NMR data processing systems to develop and adopt leading edge data processing tech- nology from a variety of fields. As such, any text on data processing for NMR spectroscopy will be of more than passing interest to any technologist in- volved in processing large spectroscopic or image data sets.

The present volume represents very broad cover- age of data processing methods in use for NMR data processing. The range is large: Data acquisition and time/frequency domain transforms including Fourier transforms, maximum entropy methods (MEM), Pade-Laplace analysis, and linear prediction and sin- gular value decomposition; smoothing, and filtering and spectral clean-up methods such as digital and bi- nomial filtering and reference deconvolution; general methods including non-linear regression; more spe- cific applications such as processing methods for NMR relaxation data using MEM and conventional methods, processing rapid scan NMR data, analysis of diffusion data, neural networks applied to 2-D NMR feature identification and assignment, spectro- scopic imaging, an interesting look at multivariate image processing, and several more. The coverage is achieved by combination of contributions from many experts, allowing for good descriptions of leading edge methodologies.d

There are a lot of very good chapters in this book. I felt, however, that it suffered from the almost in- evitable consequence of multiple authorship - incon-

sistency of style, depth and presentation - and also slightly patchy coverage of the field. Differences in style and depth are exemplified by the detailed math- ematical treatments or detailed algorithms in some chapters, contrasted with the review style of others. There is no doubt that all the chapters are worth reading, and that the volume represents probably the best single collection of information on NMR data processing techniques available today. But there are gaps; simple exponential and other smoothing and apodisation methods are poorly covered despite their wide routine use; peak identification and reduction are not covered for simple 1-D processing, nor in general for 2-D, although the advanced 2-D tech- niques are well covered. Nor, despite the chapter on reference deconvolution, did I find any description of the various techniques for frequency shifting or spin-spin coupling analysis in 2-D NMR which use variants of reference deconvolution. The Hilbert transform is covered only as notes in two separate chapters. And I found nothing at all on either library searching or computational approaches to spectral in- terpretation, such as expert system application, though to be fair the book does not purport to cover interpretation of NMR spectra.

Despite the gaps, however, this remains by far the most comprehensive source book on the topic cur- rently available. A very valuable addition to an NMR practitioner's library, and essential reading for the leading edge NMR application developer. Many parts of the volume will also be of interest in a wider vari- ety of fields; there are valuable nuggets on a variety of generally applicable processing methods.

Steve Ellison Laboratory of the Government Chemist Teddington, Middlesex TWl l OLY, UK

e-maih slre@ Ige.co.uk

0169-7439/97/$17.00 Copyright © 1997 Elsevier Science B.V. All rights reserved. Pll SO169-7439(97)OOO18-X