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 optimiz-
ing 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 chem-
istry 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 chroma-
tography, 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 ... 1
by Gary O. Walla
1. An Approach to a Multiple User Laboratory Automation System 1
2. Division of Responsibilities. . ......................................... . 2
2.1. Instrument Data Reduction and Analysis 2
2.2. System Design and Implementation . . . . ....................... . 3
2.3. System Operation and Maintenance. . ................. . 4
3. Automation of a Specific Instrument ...... ...... . 4
3.1. Establishment of Capabilities and Objectives 4
3.2. Design of Hardware and Software ..................... . 5
3.3. Hardware and Software Maintenance. 7
4. Summary .. 8
Appendix ... 8

Chapter /I
Dedicated Computer in the Laboratory .............. ................... . 11
by Bradley Dewey III
1. General .................................... . 11
2. Off-Line Computer. .......................................... . 12
3. On-Line Computer ......... . 12
4. Functions of a Computer . . . .......... . 13
5. Advantages .. . ............................... . 15

Chapter 11/
Real-Time High-Resolution Mass Spectrometry. 17
by A. L. Burlingame, D. H. Smith, T. O. Merren, and R. W. Olsen
1. Introduction 17
2. Experimental 18
3. System Evaluation. . ..................... . 19
3.1. Calculation of N .. .......... . 19
3.2. Mass Measurement Accuracy .............................................. . 21
3.3. Intensity Measurement Precision and Accuracy. 25

vii
viii Contents

4. Applications to Organic Analysis . 27

Conclusions ..................................................... . 37
References 37

Chapter IV
A Computer Controlled X-ray Spectrograph .. 39
by Paul A. Weyler
1. Introduction 39
2. Equipment 40
3. Operating Variables. 41
3.1. X-ray Tube. 41
3.2. Sample 42
3.3 Goniometer Setting (2()) 42
3.4. Detector 43
3.5. Crystal 43
3.6. Collimator 43
4. Computer Program. 44
5. Sample Preparation-Geological Materials 46
6. Comments. 47
References 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