COMPUTERS IN ANALYTICAL CHEMISTRY

COMPUTERS IN ANALYTICAL CHEMISTRY

PROGRESS IN ANALYTICAL CHEMISTRY Based upon the Eastern Analytical Symposia Series Editors: I vor L. Simmons M&T Chemicals, Inc., Rahway, N. J. and Paul Lublin General Telephone and Electronics Laboratories, New York, N. Y. Volume 1 H. van Olphen and W. Parrish X-RAY AND ELECTRON METHODS OF ANALYSIS Selected papers from the 1966 Eastern Analytical Symposium Volume 2 E. M. Murt and W. G. Guldner PHYSICAL MEASUREMENT AND ANALYSIS OF THIN FILMS Selected papers from the 1967 Eastern Analytical Symposium Volume 3 K. M. Earle and A. J. Tousimis X-RAY AND ELECTRON PROBE ANALYSIS IN BIOMEDICAL RESEARCH Selected papers from the 1967 Eastern Analytical Symposium Volume 4 C. H. Orr and J. A. Norris COMPUTERS IN ANALYTICAL CHEMISTRY Selected papers from the 1968 Eastern Analytical Symposium

PROGRESS IN ANALYTICAL CHEMISTRY VOLUME 4 COMPUTERS IN ANALYTICAL CHEMISTRY Edited by Charles H. Orr Miami Valley Laboratory The Procter & Gamble Co. Cincinnati, Ohio and John A. Norris Baird-Atomic Bedford, Massachusetts <±>PLENUM PRESS NEW YORK-LONDON 1970

Library of Congress Catalog Card Number 78-89531 ISBN 978-1-4684-3317-3 ISBN 978-1-4684-3315-9 (ebook) DOI 10.1007/978-1-4684-3315-9 1970 Plenum Press, New York Softcover reprint of the hardcover 1st edition 1970 A Division of Plenum Publishing Corporation 227 West 17th Street, New York, N. Y. 10011 United Kingdom edition published by Plenum Press, London A Division of Plenum Publishing Company, Ltd. DoningtonHouse, 30 Norfolk Street, London W.C. 2, England All rights reserved No part of this publication may be reproduced in any form without written permission from the publisher

PREFACE The analytical chemist is in the forefront of the race to use computers in laboratory work. The modern laboratory has a large number of instruments churning out information, and mechanized procedures for handling the huge amount of data are imperative. The marriage of instruments and computers is offered as a way of easing the burden on the scientist, as well as optimizing the performance of the analytical instruments. Computer systems can be applied to all the major analytical instrument procedures, and many of the leading instrument manufacturers are developing and producing systems for use in the laboratory, both for data acquisition and for control purposes. It is, therefore, timely that the session on computers in analytical chemistry of the Eastern Analytical Symposium, held in November 1968, be published in this series, which has as its aim progress in analytical chemistry. The contents are wide-ranging and include applications to mass spectrometry, X-ray spectrography, nuclear magnetic resonance spectroscopy, gas chromatography, infrared spectrography, the use of dedicated computers, and the multiple user laboratory. Thanks are due to the authors of the papers and to the session chairmen for their efforts in the production of this very worthwhile addition to the series. rvor L. SIMMONS PAUL LUBLIN

CONTENTS Chapter I An Approach to a Multiple User Laboratory... by Gary O. Walla 1. An Approach to a Multiple User Laboratory Automation System 2. Division of Responsibilities...... 2.1. Instrument Data Reduction and Analysis 2.2. System Design and Implementation....... 2.3. System Operation and Maintenance...... 3. Automation of a Specific Instrument........ 3.1. Establishment of Capabilities and Objectives 3.2. Design of Hardware and Software.... 3.3. Hardware and Software Maintenance. 4. Summary.. Appendix... 1 1 2 2 3 4 4 4 5 7 8 8 Chapter /I Dedicated Computer in the Laboratory....... by Bradley Dewey III 1. General.... 2. Off-Line Computer...... 3. On-Line Computer.... 4. Functions of a Computer....... 5. Advantages....... 11 11 12 12 13 15 Chapter 11/ Real-Time High-Resolution Mass Spectrometry. by A. L. Burlingame, D. H. Smith, T. O. Merren, and R. W. Olsen 1. Introduction 2. Experimental 3. System Evaluation...... 3.1. Calculation of N...... 3.2. Mass Measurement Accuracy.... 3.3. Intensity Measurement Precision and Accuracy. 17 17 18 19 19 21 25 vii

viii 4. Applications to Organic Analysis. Conclusions.... References Contents 27 37 37 Chapter IV A Computer Controlled X-ray Spectrograph.. by Paul A. Weyler 1. Introduction 2. Equipment 3. Operating Variables. 3.1. X-ray Tube. 3.2. Sample 3.3 Goniometer Setting (2()) 3.4. Detector 3.5. Crystal 3.6. Collimator 4. Computer Program. 5. Sample Preparation-Geological Materials 6. Comments. References 39 39 40 41 41 42 42 43 43 43 44 46 47 48 Chapter V Computer Interface and Digital Sweep for an NMR Spectrometer 49 By Richard C. Hewitt 1. Introduction 49 2. System Implementation. 50 3. Detailed Circuit Description 51 4. Conclusion 62 References 62 Chapter VI Application of the Infotronics CRS-110!50 Computer Integrator Systems for On-Line GC Analyses. 63 by J. M. Cotton 1. Introduction 63 2. Composite Integrator/Computer System. 64 3. Modifications to the Basic System. 66 4. Programing the Integrator-Computer System. 69 5. System Flexibility - Conclusions. 73

Con~n~ ~ Chapter VII On-Line Operation of a PE 621 Infrared Spectrophotometer- IBM/1800 Computer System...... 75 by T. Chuang, G. Misko, I. G. Dalla Lana, and D. G. Fisher 1. Introduction 75 2. System Components and Their Operation. 78 2.1. PE 621 Infrared Spectrophotometer... 79 2.2. Encoder Readout-Computer Interface. 79 2.3. IBM/1800 System 80 2.4. Operation of the System 83 3. Data Processing 84 4. Research Applications...... 88 4.1. Measurement of Differential Spectra for Experiments on a Single Sample. 88 4.2. Infrared Monitoring of a Reaction System. 89 5. Comments. 90 Acknowledgment.. 92 References 92 Chapter VIII o... Computer, Where's My Curve? 93 by W. R. Kennedy References 103 Index 105