NBSIR 78-1432

Automation of the Ion

Energetics Data Center

R. Thompson*

W. Webb

H. M. Rosenstock

Institute for Materials Research

National Bureau of Standards

Washington, D C. 20234

'Office of Standard Reference Data

National Bureau of Standards

Washington, D.C. 20234

December 1977

Final

This work was supported in part by the

National Institute of General Medical Sciences

National Institutes of Health

Bethesda, Maryland 20014

NBSIR 78-1432

AUTOMATION OF THE ION

ENERGETICS DATA CENTER

R Thompson*

W. Webb

H. M. Rosenstock

Institute for Materials Research

National Bureau of Standards

Washington, D C. 20234

‘Office of Standard Reference Data

National Bureau of Standards

Washington, D C. 20234

December 1977

Final

This work was supported in part by the

National Institute of General Medical Sciences

National Institutes of Health

Bethesda, Maryland 20014

U.S. DEPARTMENT OF COMMERCE, Juanita M. Kreps, Secretary

Dr. Sidney Harman, Under Secretary

Jordan J. Baruch, Assistant Secretary lor Science and Technology

NATIONAL BUREAU OF STANDARDS. Ernest Ambler. Acting Director

Abstract

The Ion Energetics Data Center is engaged in the compilation,

evaluation and dissemination of experimental information on gaseous

ion energetics. Outputs include bibliographic and tabular information

on ionization potentials, appearance potentials, electron affinities

and heats of formation of gaseous positive and negative ions. The

operation of the data center is discussed. This operation has recently

been automated by the development of a set of computer programs, called

IONPACK, which minimize the manual effort required for the numerous fil

manipulations and editing steps necessary to produce the data center

output. The functions of the programs are outlined and the associated

operating procedures are described in detail. Full documentation of

the programs is presented in a separate report.
V
CONTENTS

1. THE ION ENERGETICS DATA CENTER 3

1.1 Introduction 3

1.2 The Subject Matter - Ion Energetics ..... 3

1.3 Objectives of the Automation Effort 6

1.4 Activities .6

2. THE INFORMATION 7

2.1 The Abstract .7

2.2 The Basic Unit of Information 9

2.2.1 Ion 9

2.2.2 Reao-tant 9

2.2.3 Other Products 12

2.2.4 AP or IP 12

2.2.5 Method. 12

2.2.6 Reference 13

2.2.7 Associated Comments 13

3. DOCUMENT CONTROL AND STATUS FILES 17

4. INTERIM OUTPUT FILES AND ORDERED INFORMATION 19

4.1 Output Files 19

4.2 Ordering Principles 19

4.2.1 Bibliography and Author Index 19

4.2.2 Ion Data .19

A. Atomic Composition, Complexity and Charge 21

B. Reactant Species 21

C. Method 30

D. Measured Value 31

E. Output 32

1
I

I

5. PRESENT STATUS OF THE AUTOMATED SYSTEM 33

6. KEYBOARDING THE ABSTRACT 35

6.1 Format of the Abstract 35

7. CONVERTING ATS KEYBOARDING TO GPSDC FILE 37

7.1 Requesting an ATS Archival Tape 37

7.2 Converting the Archival Tape to GPSDC 37

8. GENERATING THE REQUIRED OUTPUTS 4 3

8.1 Printing the 5x8 Cards 45

8.2 Sorting the Raw Ion Data File 45

8.3 Printing the Raw Ion Data File 53

8.4 Program WREFS 60

8.5 Sorting the Author Index Entries 60

9. ACKNOWLEDGMENTS 65

10. LIST OF FIGURES 66

11. LIST OF TABLES 67

12. REFERENCES 68

13. APPENDIX 69

2
AUTOMATION OF THE ION ENERGETICS DATA CENTER

1. THE ION ENERGETICS DATA CENTER

1.1 Introduction

The Ion Energetics Data Center has recently carried out a

major automation of its scientific data processing activities. The

present report is a detailed description of the newly automated data

center activity, prepared in order to provide:

a. an acccurate record of the objectives, mechanics, and

procedures of the data center for its own staff.

b. a well defined point of departure for future additions

and modifications of the automated system.

c. a detailed example of data center automation which may be

of use to other data centers.

The report is divided into three parts describing the technical

subject matter and objectives of the data center (Section 1), the structure

and function of the automated information processing system (Sections 2

to 5), and, lastly, a detailed operating manual for the technical information

specialist responsible for the effective implementation of the various

automated information processing steps comprising the system.

1.2 The Subject Matter - Ion Energetics

For purposes of the present report the term ion energetics

includes most experimental data which can be interpreted or extrapolated

to yield standard heats of formation of gaseous positive ions. Examples

of such data include measurements of ionization and appearance potentials

by a variety of techniques including vacuum ultraviolet spectroscopy.

3
photoion izat ion , electron spectroscopy, electron impact, surface

ionization, empirical relationships between charge transfer spectra

and ionization potentials. These techniques differ greatly in their

accuracy depending both on the degree of care and refinement of their

experimental realization and, frequently, also on the molecular structure

and complexity of the system studied. Details of the various techniques,

their accuracies and associated problems of data interpretation are

described in a recent critical review.

In 1969 and 1977 the Data Center compiled, evaluated, organized and

disseminated this type of ion energetics data in the form of published

2 3 data compilations ’

. A typical page of the 1977 compilation is shown

in figure 1. All measurement information pertinent to one ion is

organized in a form showing the nature of the ionic species, its electronic

state where known, the molecular system studied (reactant), other products

formed in the ionization process (where known), the experimental datum

and its quoted accuracy or precision, an acronym describing the experimental

technique (see Table 4, page 31), the heat of formation derived from the

measurement datum for those measurements which are judged most reliable,

and the reference number or numbers. The latter are random access ion

numbers of the individual articles in the data center document files.

The last line of the figure shows a name for the compound (CH 9

) ? 0 for

which a one-line formula representation is not sufficient to uniquely

indicate its chemical composition, namely the ring compound 1,2-epoxyethane.

In addition to this main table, the compilation also contains an

ion index bibliography, author index, and diverse auxiliary information.

4
4.3. The Positive Ion Table—Continued

Heal

lunization or of Reactant Other appearance Method forma

products potential tion (eV) <kj mol -1

CD j

cd;

cd;

cd;

cd;

cd;

cd;

CD,

cd 4 d

CH,CD, CH,

C 7 D 6 CD,

CD,COOH

CD,Cl Cl

9.832-0.002

14.38±0.03

15. 10±0. 10 15.54-0.10

15 56

13.8

S

PI

El

ElEl

PI

349

1128

2421

2421

171 2637

CH;( J B,) AH;0 « 1150 kj mol (275 kcal mol -> CH 4

*( : A,) AH;o = 2094 kj mol (500 kcal mol

ch;( 5 b,) CH 4 « 12.615-0.010 PI « 1150 3415 ch;( 1 b,) ch 4 12.704±0.008 PI 1253 ch 4Vb3

) ch 4 12.71-0.02 PI 1128 ch;( j Bj) ch 4 12.55±0.05 PI 2013 ch;( j b,) ch 4 12.75i0.05 RP1 2857, 2858, 3293 CH 4yB:

) ch 4 12.70 PE 2803 CH^Bj) ch 4 12.75 PE 3092

ch;( 1 b 2

) ch 4 12.78 PE 3116

ch;< j Bj) ch 4 12,9 PEN 2430

ch;i 1 b,) ch 4 « 12.70 - EM 2798

CHJ’Bj) ch 4 13.002:0.02 RPD 224 ch;( 1 b 3

) ch 4 12.99±0.05 RPD 2776

The ion ground state ha3 a large Jahn-Teller distortion, see for example R . N. Dixon, Mol. Phys. 20,

113 (1971), F. A. Grimm and J. Godoy, Chem. Phys. Letters 6, 336 (1970) and refs. 3092, 3116, 3119. Consequently the onset is not sharp and the adiabatic value may be lower. Several PE studies

(refs. 2803, 3092, 3119) have resolved vibrational structure near onset with a separation of — 1200 cm'1

(0.15 eV). This is just the difference between the PI threshold value given by Brehm, ref. 2013, and

those determined by Nicholson, ref. 1253, and Dibeler el al., ref. 1128.

See also - S: 138

PI: 182, 230, 331, 416, 2605, 3115, 3132 PE: 1130, 2801, 2829, 2843, 3072, 3119, 3132

PEN: 2467

El: 289, 1072, 1129, 2136, 2154, 2414, 2535, 2575, 3435

CH^A,) ch 4 22.39 PE 2094 3092

ch;(*a,) ch 4 22.4 PE 3119

ch;( 1 a,) ch 4 23.1 (V) PE 3072 ch;( j a,) ch 4 24 RPD 2414 ch;(*a,) ch 4 23.5-24 D 2846

Earlier electron impact work (refs. 289, 1072) gave values around 19.4 eV. These are due to autoionization or collision processes, see refs. 2414, 2575, 2846.

ch; c,h 4 14.7-0.5 El 2S42

ch; (CHj)jO CO 12.3±0.2 El 50 (1,2-Epoxyethane)

Figure 1. A typical page of the 1977 compilation.

J. Chem Ret Data, Vol. 6, Suppl. 1, 1977

5
1.3 Objectives of the Automation Effort

The purpose of the automation effort is to automate to the

maximum feasible extent the many routine data management activities

associated with the creation, updating, and editing of the many ordered

files, all of which are ultimately derivable from the abstracted

document. The automated data management system described here is

designed to provide a set of computer files which are suited for

computer typesetting via the Government Printing Office Linatron machine.

Finally, the system is designed to allow the extraction of chemically

meaningful subsets of information such as topical bibliographies and

information on specific ions or classes of ions. Ultimately, it is

hoped to develop a data base that can be interrogated and output via a

remote terminal and at the same time to provide ordered, edited material

suitable for typesetting. At present, the latter objective has dominated

our planning.

It is planned to issue from time to time supplements to the existing

compilation which lists the more recent unevaluated measurements and

associated references in ordered form. Then, when the unevaluated data

file is brought up-to-date, it is planned to combine the material with

the 1977 data compilation and to produce a revised, updated compilation.

1.4 Activities

The activities leading to these objectives can be divided into

three categories.

a. Searching, abstracting and encoding the abstracted information .

b. Processing of the encoded information to yield various

desired files and outputs. We note here explicitly that part of the

6
processing involves, stripping, sorting and ordering the information

on the abstracts.

c. Merging the information with the existing compilation,

evaluating and editing the new body of information and producing a new

typeset hard copy.

Needless to say, the objective of producing a new compilation

which is merged with the existing one imposes the necessity of generating

information files which are as similar as possible in format and ordering

philosophy to the existing compilation.

2. THE INFORMATION

2.1 The Abstract

The abstract consists of all ion data from a given document

with associated citation information. The data are discussed in detail

below. This is the fundamental document from which all subsequent files

and outputs are derived. Thus it is extremely important to check the

accuracy of abstracting and encoding.

A form as filled out by the abstractor is shown in figure 2. The

ID number or accession number of the reprint is added to the form and

the reprint by the scientific data clerk at the time for encoding. The

computer program will associate it with each ion datum.

The author, title and reference are checked and modified by the

scientific data clerk for consistency of format and abbreviation.

Since almost all papers employ only one method, the abstractor

circles the appropriate method, and the scientific data clerk will

associate it with each ion datum as it is encoded. If a paper cites

7
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two or more methods, provision is made in the other method column for

entering the other method acronym.

At the left hand margin of the form, five columns are set aside

for flagging symbols which are entered by the scientific data clerk

at the time of encoding. The nature and purpose of the flagging is

described in a later section.

After encoding, the written abstract form is attached to the reprint

and filed. The encoded form of the abstract is shown in figure 3.

Detailed guidelines for abstracting are given in a separate

. 4 document

2.2 The Basic Unit of Information

The basic unit of information of the data base is the numerical

value of a measurement relating to a particular ionic species and its

associated detail and documentation. We will call this an ion datum.

It consists in all cases of the following items of information arranged

horizontally

TON REACTANT OTHER AP or IP METHOD REF

PRODUCT (eV)

and a number of parenthetical comments.

2.2.1 Ion - The ion is always represented by an empirical

molecular formula and a charge. In addition, where pertinent, the electronic

state of the Lon is also given in parentheses.

Examples : CH

3 +

, Ar

+4

, Ne+ C? 3/9 ), N

2 0+

(X

2 IT^ 9 ) , N

2 +3

, C^*

2.2.2 Reactant - This is the species on which the measurement

is made. It consists in most, but not all, instances of stable gas phase molecules in their ground electronic state. Occasionally this species may consist

9
2.2.3 Other Product - In some processes leading to ion

energetic information, the ion of interest is formed by fragmentation

of the subject molecule, and is thus accompanied by another atomic, ionic

or polyatomic fragment species. Such processes include

C„H , + e -> C„H c + + H + 2e Zb Z j

CH

3 C1 + hv -> CH

3 + + Cl”

C ,H C H + e -* C^H + + CH, + 2e

(Ethylbenzene

)

N„0 + hv -* N0+

+ N(

4

S ) + e

2 o

All products except electrons are tabulated under other products.

In some instances the other product may consist of more than one

fragment

B Hu + e + B

5 H

? + + 2H0 + 2e

2.2.4 AP or IP - This is the measured quantity, the appearance

potential (AP) or ionization potential (IP). It is always given in

electron volts. The probable error of the quantity is always the one given

in the source paper, where stated. Occasionally the AP or IP is given as

an upper bound, 10.2 eV or a range 15.4225 - 15.4255 eV or an approximation

10.72 eV.

2.2.5 Method - The ion energetics measurements are carried

out by a variety of techniques. They are denoted by two-or three-letter

acronyms. The acronyms and names of the methods are given in the

accompanying list. The methods are ordered according to generally

decreasing reliability, although in some particular instances a

12
measurement by a "high ranking" method may give a less precise answer

than a measurement on the same system by a "lower ranking" method. In

general a given paper may give information on one or more ions based

on measurements of one or more molecules. But almost always a given paper

reports on measurements using only one method. Some of the "methods"

are rather indirect, such as use of the Born-Haber cycle or application

of semi-empirical relations between charge transfer spectra in solution

and gas phase ionization potentials. The methods are described and

discussed in detail in reference 1.

2.2.6 Reference - This ties the ion datum to the journal

reference and document (reprint) file. It is simply a four-digit accession

number

2.2.7 Associated Comments - There are several purposes for

the comments on an ion datum as indicated above. For cyclic compounds

a one-line formula representation is inadequate to identify the compound.

Therefore it has been decided to provide the name for all such compounds.

We have arbitrarily chosen to adopt the Chemical Abstract nomenclature

system. However, this nomenclature system is not static, new names are

added and old names are ocasionally changed. Thus we have decided to

give the CAS Registry Number as well, both for cyclic and acyclic compounds.

The Registry Number, although arbitrary, is not subject to change and

offers the possibility of entering into other nomenclature and structure

representation systems such as the Wisswesser system and schemes for

generating formulas and structures by computer techniques. Thus, for

acycl ic systems we always have the CAS Registry Number and for cyclic

systems the CA Name and CAS Registry Number as comments. Besides these

two, there* are eighteen other comments which given additional information

13
Table 1. List of Comments and Coding Acronyms (continued)

RC

NA

OP

MT, NI, TR

*

**

***

kkk k

kkkkk

k kkkkk

Mean value of Renner components

Name used by author:

The other product (s) is (are)

are used principally as an aid in establishing the validity

of other product statement. They may be discarded (or

not) in the final revised edition. Use as many as

appropriate

One cannot simply give sum of kinetic energies of two

successive metastables.

The reason is simply that one looks for evidence that one

reaction step occurred.

Used where limits are impossible to assign to spin-orbit

components

Used where there are several CTS values.

Used for transient species produced in ion source by

electron impact.

Used for ion pair processes.

16
3. DOCUMENT CONTROL AND STATUS FILES

In this section we discuss the logistics and file structure associated

with the production of a correct archival tape of abstracted information.

The general scheme is shown in figure 4. P , P-, P_, P. , P_, P , and P_

1 L j 4 j b / refer to computer programs described in section 5.

The literature search identifies articles which may contain information

of interest. As the reprints are processed they are stored in an unabstracted

reprint file and a document control card is typed and filed alphabetically

by first author. This is an accessible reference file for documents on

hand. After a batch of reprints have been abstracted, the abstracts are

encoded on a Model 37 TTY, a printout of the encoded material is produced,

proofed and, if necessary, corrected. The processed reprints and associated

abstracts are stored in a separate file ordered by accession number. The

corrected abstract tape is now processed to produce the following printed

outputs: a printout of the abstracts in serial order of accession number,

a printed document control card with ID number and a series of separate

cards, one for each ion datum. Additional outputs are discussed in the

next section.

The printed document control card then is used to replace the typed

card in the document control file, thus indicating which of the documents

have been processed. Also if it is needed to refer to a document by

conventional author and journal reference it and/or its abstract can

be located in the ID ordered file or the printout of abstracts.

The ion datum cards are further sorted by hand according to molecule

composition of the ion and generate a card file useful in locating

processed information on a particular ion.

17
DOCUMENT

REPLACE

CONTROL

/

CARD

'

P

TILE

3

s

DOCUMENT

CONTROL

|

:

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18
4. INTERIM OUTPUT FILES AND ORDERED INFORMATION

4 . 1 Output F i les

It was mentioned above that it is intended to prepare during the

course of the work a series of raw data supplements for interim use by the

user community prior to issuance of the revised compilation. The

supplements will list in ordered form all measurements abstracted for

the later calendar years, 1972, 1973 etc. as the work progresses. They

would be similar in format to the compilation, and will include bibliographies

and author indexes. As these are issued it is intended to establish and

maintain a set of cumulative files of this type which will ultimately be

merged with the existing compilation.

In order to accomplish this it is necessary to separate the

abstract information into certain component parts, generate a means of

sorting the required parts, i.e. develop and attach a sort key, cumulate

the processed batched into files holding the information for a year, sort

the files into ordered files, format them and print them. This is shown

schematically in figure 5.

4.2 Ordering Principles

4.2.1 Bibliography and Author Index - The ordering principle

for the bibliography is, of course, simply the accession number and the

author index is alphabetical with the proviso that composite letters

O ~ •• such as A, C, C, u, etc are treated as the corresponding ordinary letters,

and hyphens and apostrophes are ignored in the alphabetical ordering

process

4.2.2 Ion Data - The ordering of the ion data is considerably

more complex and is based on a hierarchy of four considerations:

19
20

Figure

5.

Separating

the

abstract

into

various

files.
a. Atomic composition, complexity and charge of the

ion and reactant species.

b. Chemical nature of the reactant species.

c. The measurement method.

d. The numerical value of the measurement.

A. Atomic Composition, Complexity and Charge

The ordering principle for atomic composition

and complexity is expressed in the following way:

Species are grouped in increasing order according to the element of

highest atomic number which they contain.

Within each group they are separated into subgroups consisting of

species containing one chemical element, two chemical elements, three

... etc

Within each subgroup those that contain the additional element (s)

of lowest atomic number come first and are ordered by increasing number

of atoms starting with the element of lowest atomic number.

All isotopes are ignored except for deuterium and tritium which are

ordered according to increasing extent to which they substitute for

hydrogen. Thus CH^ , CH^D, CH^D^, ... CH^T and then C^H^, C^H^D, C^H^D^...

For a species of given atomic composition, the species are listed

according to increasing positive charge.

B. Reactant Species

For a given ion the reactant species are again

ordered according to the same principle of atomic composition, complexity

and charge.

In addition, now, there is further ordering according to chemical

structure. First, straight chain and branched chain compounds are

21
placed before ring compounds, using the fact that all ring compounds

have a name associated with them.

The straight-chain compounds of a given isomer are further ordered

according to whether in the semi-structural formula representation there

are any italicized prefixes indicative of different isomer structure.

A complete list of these prefixes is given in Table 2 together with the

decimal and octal equivalent numbers which represent them in the sort

key (some are only applicable to ring substitution, see below). The

applicable ones include n- , sec - , iso - , tert - , cis- and trans -.

Those molecules with no prefixes at all will precede all molecules

with prefixes. Finally, if necessary, the CA Registry Number is used

for further sorting.

As for the ring compound isomers, they are ordered according to the

compound name. Since the nomenclature is quite complex, containing

isomer prefixes, numbers locating double bonds or atom connections, as

well as italicized or greek letters, the following scheme is employed.

a. Form the "proper name" by scanning the name and

extracting the first upper case latin letter and all subsequent lower

case latin letters.

b. Add to this string all isomer prefix symbols or

phrases, numbers or greek letters in the order that they appear in the entire

name. These symbols or phrases are identified by the fact that they are

lower case italic followed by a dash (see Table 2, page 23).

c. Substitute for each of the letters phrases, or

numbers of the string, an associated numerical value and sort the resulting

string of numbers. The decimal equivalent numerical values associated

with each letter, phrase or number are given in Table 3.

22
Table 2. List of Isomer Prefixes

in order of sort preference

Decimal Octal Decimal Octal

Equivalent Equivalent

o- 17 021 cyclo- 55 067

m- 18 022 bicyclo-& dicyclo- 60 074

£" 19 023 tricyclo- 65 101

n- 20 024 spiro- 70 106

sec- 25 031 75 113

iso- 30 036 anti- 80 118

tert- 35 043 endo- 85 125

neo- 40 050 exo- 90 132

cis- 45 055 qra- 95 137

t rans- 50 062 mii- 100 144

23
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols

DECIMAL

GPSDC PREFIX or CHAR. ELEMENT

1

2

34

56

78

9 10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

32

33

34

35

36

37

38

39

40

41

42

4 3 44

45

i

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12

34

56

78

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A

B

C

D

EFG

H

IJ

K

LM

iso

tevt

neo

cis

METHOD

S

PI

TPE

PE

AUG

PEN

EM

RPD

24
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

GPSDC PREFIX or DECIMAL CHAR. ELEMENT METHOD

46 N . Sj 47 0

48 P 49 Q

50 R trans EDD

51 S 52 T

53 U

54 V

55 w oyalo NRE

56 X

57 Y

58 Z 59 c 60 biayolo SRP

61 ] 62

63 -

64

65 a tviayo lo FD

66 b

67 c 68 d

69 e 70 f spivo SD

71 g 72 h

73 i

74 j

75 k syn SEQ

76 1 77 m

78 n

79 o 80 P anti El

81 q 82 r 83 s 84 t 85 u endo - SI

86 V

87 w

88 X

89 y

90 z exo CTS

25
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

DECIMAL

GPSDC PREFIX or CHAR. ELEMENT

91 { 92

93 } 94

95 qva

96

97

98

99

100 opqva

101 H

102 He

103 Li

104 Be

105 B 106 C

107 N

108 0

109 F 110 Ne

111 Na

112 Mg

113 A1

114 Si

115 P 116 IT S 117 Z Cl

118 V Ar

119 x k

120 § Ca

121 °° Sc

122 • Ti

123 t V

124 Cr

125 • * Mn

126 + Fe

127 -v Co

128 4- Ni

129 -h Cu

130 Zn

131 Ga

132 Ge

133 / As

134 3 Se

135 / Br

METHOD

BH

DM

26
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

GPSDC PREFIX or DECIMAL CHAR. ELEMENT

136 V Kr

137 A Rb

138 0 Sr

139 A Y

140 Zr

141 n Nb

142 z Mo

143 i Tc

144 <D Ru

145 y Rh

146 Pd

147 a Ag

148 8 Cd

149 Y In

150 6 Sn

151 e Sb

152 C Te

153 n I 154 9 Xe

155 K Cs

156 X Ba

157 u La

158 u Ce

159 £ Pr

160 IT Nd

161 P Pm

162 a Sm

163 T Eu

164 Gd

165 X Tb

166 Dy

167 U) Ho

168 Er

169 Tm

170 a, Yb

171 Lu

172 Hf

173 a.A . Ta

174

\J W

175 Re

176 Os

177 Ir

178 Pt

179 Au

180 • • Hg

METHOD

27
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

GPSDC PREFIX or DECIMAL CHAR. ELEMENT

181 T1

182 Pb

183 Bi

184 Po

185 At

186 Rn

187 Fr

188 Ra

189 Ac

190 Th

191 Pa

192 U

193 0 Np

194 Pu

195 ^ Am

196 Cm

197 Bk

198 Cf

199 Es

200 Fm

201 Md

202 No

203 Lr

204

205

206

207

208

209

210

211

212

213

214

215

216

217

218

219

220

221

222

223

METHOD

28
Table 3 Numerical Equivalents of GPSDC Symbols

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

DECIMAL

GPSDC PREFIX or CHAR. ELEMENT

224

225

226

227

228

229

230

231

232

233

234

235

236

237

238

239

240

METHOD

29
The procedure is illustrated with two examples below with the number

string generated from the decimal equivalent endo -5-Chlorobicyclo

[2.2. 1 ] hep t-2-ene

Chlorobicycloheptene endo 5 2 2 = 35 72 76 79 82 79 66 73 67 89 67 76 79 72 69 80 84 69 78 69 85 21 18 18 1

and

anti-Tr icyclo [4.2.0.02, 5] octa-3, 7-diene

Tricyclooctadiene anti 4 2 0 0 2 5 = 52 82 73 67 89 67 76 79 79 67 84 65 68 73 69 78 69 80 20 18 16 16 18 21 1

In the computer these numbers are represented by their octal equivalent.

The above procedure provides a crude but systematic way of ordering

different isomer names. It was be useful for deciding unambiguously on

the ordering if, as is typically the case, one has only a dozen or so

isomers in a typical case. If on the other hand one had to derive an

ordering principle applicable to several hundred isomers a totally different

approach may be necessary, such as the use of the Wisswesser line notation.

C. Method

The next level of ordering the information,

which is by now categorized by ion and specific reactant molecule, is to

order according to measurement technique. The different methods are

given in Table 4, and are shown in order of generally decreasing accuracy.

This order is not universally valid but is a good first approximation.

This ordering is adopted here.

' D. Measured Value

Lastly, within these categories the information

is ordered according to increasing numerical value of the measurement.

The principal purpose of this ordering is to group together the information

30
Table 3. Numerical Equivalents of GPSDC Symbols,

Isomer Prefixes, Methods and Chemical

Element Symbols (continued)

DECIMAL

GPSDC PREFIX or CHAR . ELEMENT

224

225

226

227

228

229

230

231

232

233

234

235

236

237

238

239

240

METHOD

29
The procedure is illustrated with two examples below with the number

string generated from the decimal equivalent endo -5-Chlorobicyclo

[2.2. 1 ] hept-2-ene

Chlorobicycloheptene endo 5 2 2 = 35 72 76 79 82 79 66 73 67 89 67 76 79 72 69 80 84 69 78 69 85 21 18 18 1

and

anti -Tricyclo [4.2.0.02, 5] octa-3, 7-diene

Tricyclooctadiene anti 4 2 0 0 2 5 = 52 82 73 67 89 67 76 79 79 67 84 65 68 73 69 78 69 80 20 18 16 16 18 21 1

In the computer these numbers are represented by their octal equivalent.

The above procedure provides a crude but systematic way of ordering

different isomer names. It was be useful for deciding unambiguously on

the ordering if, as is typically the case, one has only a dozen or so

isomers in a typical case. If on the other hand one had to derive an

ordering principle applicable to several hundred isomers a totally different

approach may be necessary, such as the use of the Wisswesser line notation.

C. Method

The next level of ordering the information,

which is by now categorized by ion and specific reactant molecule, is to

order according to measurement technique. The different methods are

given in Table 4, and are shown in order of generally decreasing accuracy.

This order is not universally valid but is a good first approximation.

This ordering is adopted here.

' D. Measured Value

Lastly, within these categories the information

is ordered according to increasing numerical value of the measurement.

The principal purpose of this ordering is to group together the information

30
Table 4. Techniques for Ion Energetics Measurements

in Order of Sort Preference

Numerical Equivalent

Decimal Octal

s Spect roscopic 10 012

PI Photo ionization 15 017

TPE Threshold Photoelectron

Spectroscopy

20 024

PE Photoelectron Spectroscopy 25 031

AUG Auger Electron Spectroscopy 30 036

PEN Penning Ionization 35 044

EM Electron Monochromator Studies 40 050

RPD Retarding Potential Difference 45 055

EDD Energy Distribution Difference 50 062

NRE

t h

N Root Extrapolation 55 067

SRP Square Root Plot 60 074

FD First Derivative 65 101

SD Second Derivative 70 106

SEQ Sequential Ionization 75 113

El Other Electron Impact 80 118

SI Surface Ionization 85 125

GTS Charge Transfer Spectrum 90 132

BH Born-Haber Cycle 95 137

D Derived Value 100 144

31
on the various ionization potentials of a given molecule which is obtained

by the photoelectron spectroscopy technique. Although the various electronic

states of the ions have each a different spectroscopic designation, there

is no ordering criterion based on the electronic state which is of wide

enough validity for use here.

Comparing the more detailed ordering of ring compound isomers by

compound name with the less detailed ordering of chain compound isomers,

it is evident that the latter will not be totally ordered in some instances

where there are no isomer prefixes and the isomers are distinguished by

the one line structural formula alone.

Example : CH

3 COCH3 vs. CH^H^CHO.

Here the ordering according to numerical value alone will be of some help

if, as is often the case, the isomers have different IP or AP values.

In any event, the ordering will not always be perfect, and in the

future it will be extremely useful to have a means of permitting the

ordering of a group of ion datum lines.

E. Output

The interim output is obtained from the

ordered raw ion data, bibliography and author index files in the form of

computer printout which will be xeroxed or photocopied. In order to do

this it will be necessary to strip the sort key from the material prior

to printing out. The printout will be carried out on the NBS IBM 360 printer,

using the extended character chain printer. This extended character chain

comprises a sec of characters appropriate to the presentation of scientific

information (See Appendix A and table 3).

32
5. PRESENT STATUS OF THE AUTOMATED SYSTEM

The dashed lines illustrated earlier in figure 5 indicate procedures

and programs that remain to be written. A list of the programs and

their function is given in Table 5. The programs specially written or

adapted for this system are underlined. They are grouped into a package

called IONPACK. The system is developed to the point that intermediate

control and output files can be prepared. Information subsets and final

compilation merging and editing remain to be developed.

When the typist is satisfied, a copy is made to be proofread by the

abstractor. When all corrections have been made, an archival tape is

requested and GPSDC programs are used to convert the archival tape to a

GPSDC file and print the file using the extended character printer. If

any mistakes are found in the printout, corrections are made in ATS and

a new archival tape is requested.

IPABS1 is used to read this file and generate the files required by

the data center. These files are: The abstract print file, the card

image file, the reference file and the raw ion data file. DGMDMP is

used to print the abstract print file and the card image file. The

abstract printout is used as an archival record of the abstracts that

have been processed. The card images are printed on 5 x 8 cards. The

cards containing the citations are used as document control care replacements. They indicate which papers have been processed. The ion data

cards are sorted manually by ion and provide a manual alternative to the

machine readable ion data file. (At a later date these cards may be

33
Table 5. List of Programs Used

P - ATSIN

P

9 ~ IPABS1 :

P

3 - DGMDMP:

P, - WREF:

P, - IPSORT:

o

P, - ISTRIP:

b

P

? - IPASRT

P Q - MERGE:

O

Program used to convert an ATS archival tape to a GPSDC file containing abstract information to be

used as input for P

?

.

Reads GPSDC file containing abstract information and

generates, working files (abstract print file, card

image file, bibliographic data file, raw ion data

file with sort key) necessary to produce the required

output files.

Prints card image file generated by P 0 (ion data + DOC,

control replacements) to produce 5x8 document control

replacement

Inputs bibliographic data file and outputs an unsorted

author file with sort key and a reference file.

Sorts the raw ion data file generated by P^.

Inputs the sorted raw ion data file, strips the sort key

from the entries and write them out as a GPSDC file.

Sorts the unsorted author file generated by P^.

To be developed later.

34
dispensed with). The raw ion data file is added to the year's cumulative

raw ion data file. The cumulative files for each year are combined to

form a master cumulative file.

IPSORT is used to sort a raw ion data file when the evaluator

wishes to see the material ordered by ion. ISTRIP is used to remove the

sort key from a sorted ion data file and generate a GPSDC file. DGMDMP

is used to print the file on the extended character printer.

The GPSDC file from ISTRIP can be edited using EDBOSS or it can be

converted to an ATS archival tape and loaded into ATS for editing. The

next sections contain detailed instructions for each computerized step

of the procedure, and form an operating manual for the present data

center

6. KEYBOARDING THE ABSTRACT

6.1 Format of the abstract

The abstract is to be keyboarded into the Department of Commerce

ATS system using a model 37 teletype or an equivalent terminal. The

standard GPSDC method of keyboarding should be used to get the characters

that are not in the 96 character ASCII set. Appendix A contains all

characters that are defined in GPSDC.

The previous example in figure 3 shows a sample abstract as it

would be keyboarded. The document control number is on the first line

beginning in position 1. The bibliographic information is next. The

first author's surname begins in position 7 followed by his initials.

The authors are separated by semicolons. The title is separated from

the authors and the journal by double daggers. The Chemical Abstracts

abbreviation is used for the journal. The volume number is to be bold

35
face (put red hats over the number). The bibliographic information ends

with the year in parentheses. The lines of bibliographic information

shall not extend past position 60. While the first line begins in

position 7, continuation lines shall begin in position 9.

The ion data line is flagged by a section mark (a red Z) in position 1.

The ion formula begins in position 6. Only the document control number

and flags are allowed in positions 1 thru 6. Flags shall always be in

position 1. The reactant formula begins in position 27. The other

products formula begins in position 47 unless the reactant formula runs

over the space allotted, in which case it starts two spaces after the

reactant formula. The measured value shall be in positions 57 to 76 the

decimal point shall be in position 62. The method shall be in positions 77

to 79. If there is a heat of formation it shall be in positions 85 to 93.

The decimal point shall be in position 92. This field will normally be

blank.

The name of the reactant follows. It shall begin with an open

parenthesis in position 27. If the name is so long that it would

extend past position 115, it may be continued on the next line. The

name may be followed by up to three comment lines. If the comment is

a parenthetical comment, the open parenthesis shall be in position 9.

Regular comments shall begin in position 6. Do an extra carriage return

before the next ion data line.

An abstract shall be terminated by a dagger (red V) in position 1.

It is important that the abstracts be in increasing order of ID number.

If they are out of order the abstract and reference files will be out of

order.

36
7. CONVERTING ATS KEYBOARDING TO GPSDC FILE

7.1 Requesting an ATS Archival Tape

The procedure for requesting an archival tape is to first put

the document or documents in the archival queue. The command used is

archive; document name.

The AQR form must then be filled out and sent to operator 0 (zero)

and operator 20. A sample form is shown in figure 6. The form must

request that the archival tape be sent to NBS via the NBS shuttle.

7.2 Converting the Archival Tape to GPSDC

The program ATSIN is used to convert the ATS Archival tape to a

GPSDC file for processing by the programs in IONPACK. The tape must be

labeled for use on the NBS computer. The first three letters of the

label shall be ION. This may be followed by the last three numbers of

the Department of Commerce tape number for the reel. Make a 5 x 8 card

with the new tape label and the Department of Commerce tape number. The

card will contain the date the material was archived, a description of

the material archived, and the date the tape was received. The card

shall then be filed in the tape file box. Record all movement of the

tape of the 5x8 card. Figure 7 shows a sample card.

The job request card, a listing of the run, and a 360 printout of

the GPSDC input file are shown in figures 8, 9, and 10 respectively.

The first card is the standard run card. The job is run under N

priority. This means it is run overnight for cheaper computer costs. The

second card assigns the GPSDC program file. The third card invokes the

collector to gather the routines required for this run. The fourth card

assigns the ATS archival tape as file 8. The U9V means the tape is 9

37
/,: AT ./AT' ARCHIVE 'tlfUF. REQUEST FORM (A'»l») ats/ats/ats

1. User Name and Ooeratot Number: candy schmidt 070

2. 3ur cau/Account Mo.: nbs 2501

3. Telephone Number: 921 2792

4. Building and room number: 222 A145

5 . Tape Release Date: C 30 80

o. lotal number of Documents to be archived: 1

7. Tyoe of Documents: abstracts

b. Cate of Request: ]ulv 11, 1977

j. Ooeue Name (ar chive , atchive2, arcnive3) :archive

1C. Taoe Reel numoer

Please snip to me via the N3S shuttle the above tape. Thank

you very much. candy

ADVANCED PREPARATION MUST BE HADE WITH THE COM PUTER CENTER PRIOR TO THIS PE^UEST. CONTACT

3o7-552o) TO CO-ORDINATE VOlto ARCHIVE REOUEST WITH THE COMPUTER CEMTFR. PLEASE REPORT ANY ARCHIVE n UEUE AT ONCE. DO NOT DELETE YOUR DOCUMENTS FROM PERMANENT STOPACE UNTIL YOU HAVE REEL NUX3ER.

YOUR ATS

P bO? L E ’’

BEEN NOT

pcpjrjr.

, ; j t p y-i s 3PIF n OF

Figure 6. AQR form

:tati v«

: use ; YOUR '

38
009523

CS003 9 Track ATS labeled tape

<? ASG.TJ 8., U9V, CS003

contains abstract entries 3476-3484 6-29-77

Figure 7. GPSDC tape description to be recorded on 5 x 8 card

and. kept in the tape file box.

39
PB . RUN ID ACCOUNT NO. T 1 ME PAGES cards NAME PHONE BIN N CANDY 3 34061-SCHMID 8 1000

C SCHMIDT 2792

RE!EL NO. WRfTE ENABLE PERIPHERAL OPERATIONS [""] MAIL TO: |' Xj WILL PICK UP

n SENO TO 2ND FLOOR

| | SENO TO 3RD FLOOR

C5003 NO } KEYPUNCH

1 VERIFY

] LIST CAR

"j DUPE CAF

DS TIMES SC 4020 CALCOMP

IDS TIMES PRINT MODE

[~1 PLOT MODE

[ | DUPE FILM

16 MM

j | 35 MM n HARD COPY

INK COLOR PEN

DIGIDATA OTHER ^(Specilv)

PA PER FRAME COUNT

FRAME COUNT TAPE(S) TAPEIS)

8RKPTED

REEL NO. PGS. EST. CDS.

EST.

NO

R

E

XT PART

PA PER

SPECIAL

FORMS

SPECIAL INSTRUCTIONS

Please return reel .C5003

| 1 CONT. ON REVERSE

JOB LOAOED

AT BY

JOB PICKED UP

BY

Cx! OK TO

RELOAO

N8S-777 U.S. DEPARTMENT OF COMMERCE

(Rev. 9-73) NATIONAL BUREAU OF STANDARDS

JOB REQUEST CARD

DATE

6/29/77

Figure 8. Job request card for ATSIN run.

40
a CELT, L JO PILE. ATS

ELT307 S72-16 10/21/77 17:47154 (.0)

C OCC '* 1 (CO 3PUN , N/ NS SCH ** AR . 3406 3 — SCHM ID.IP0T.5.200

0 OC 0 0 2 OC 0 3ASG«

GP SOC *0 I C X8

0 70C7 3 c<* 0 a MA P, MX GPSDC’XO ICX9 .ATS IN, ATS IN

C 30C 04 rco ?ASG» TJ 6. , U9V , I0N1 23

0 07005 cco 2PSWI NC 8.

COCC 06 OC 0 aOELET E,C IPOT*I 0N3476.

"> or oc7 Of 3 aASG»UP I P QT * ICN3476 . , F2

000008 ft 0 SU8E 2. . IPQT* I GN3476.

OOCC 09 coo SXOT ATSIN

ococ 1C OC 0 o^file - 2

0 000 1 1 GC 7 FILE 2 NEW ION FILE 3476 T 0 3434 4JUN77

r oor 1 2 o -: c PGWDTH2 - 1 60

C 3C01 3 cr o LF2 = 2

0 OOC 14 o o LM = 1 C 00015 cr o PM = 116

C 3C 0 1 6 cco TABS 6 7 27 47 60 77 38 1 32 108

0 OC 017 cc 0 DMPQPT = 0

30018 rr o °UN

000019 CO 0 ?ASG,

TEXTPR0CESS*L!8

C OOC 20 oco 3MAP, NX GPSDC*DICX8.DGMDMP, OGMDMP

C OOO 21 cc 0 SMSG.W 34O60-ECHMIO WRITE ENABLE PEEL 1534

COnr 2 ? C<“ 0 3ASG.TJ 11 . ,8C . 1534W

C 000 23 CC 0 aMARK 1 1 . C 30024 r-o 3CL0SE 1 1 . C 30025 CC 0 axQ T DGMDMP

Of. 00 26 cc 0 INFILE = 2

C 0 0 0 27 cr o R UN

C OOC 28 cc 0 SEOF

Figure 9. Listing of ATSIN run.

41
42

Figure

10.

360

printout

of

the

GPSDC

input

file

using

ASTIN.
tracks, 1600 bpi. The 6th, 7th, and 8th cards assign a file called

IPOT*ION3476 as file 2. This name was used because the tape contains

abstracts for papers 3476 thru 3484. The 9th card starts execution of

the program ATSIN. Cards 10 and 11 tell the program the output file is

file 2 and it is to have GPSDC label ION FILE 3476 to 3484. These

cards are the beginning of the random order data which is described

in more detail in the GPSDC users manual.

The next map card invokes the collector to gather the routines

required to print the GPSDC file created by ATSIN. The next two cards

assign a tape for DGMDMP to write which is printed on the IBM 1403 printer

using the GPSDC train. The label and description is put on a 5 x 8 card

and stored in the tape file box (figure 11). The mark and close cards

put end of files at the beginning of the tape so that a lot of useless

printout is not received if the run does not write on the tape. Combining

smaller input files into larger ones is done using EDCARD or EDBOSS

8. GENERATING THE REQUIRED OUTPUTS

The production of the various required outputs necessitates several

steps. The program IPABS1 reads the GPSDC file and writes three new

GPSDC files and a binary file. The file input which was generated as

file 2 in the previous run is assigned file 1. The file of abstracts

to be printed is output on file 2. The file of card images to be printed

on 5 x 8 cards is output on file 3. The reference file is written on

file 4 and the raw ion data file is written on tape on unit 7. The program

DGMDMP is used to generate the tapes used to drive the 360 printer to

print the abstracts, the document control card replacements and the ion

data cards.

43
NBS

0409

@ ASG,TJ 11., 8C, 0409 assigned to 30062-WEBBWI

To be used as DGMDMP tape

Printed abstract entries 3476-3484 29 Jun 77

Figure 11. Description of tape that is assigned to print the GPSDC

file created by ATSIN.

44
The job request card, a listing of the run, a 360 printout of the

abstract file, and the 5x8 card describing the tape are illustrated in

figures 12 through 15 respectively.

Note in the run deck, that the next three cards beginning after the

FILE 1 OLD card should have the words ABSTRACT, CARD, and REF beginning in

column 26. The dump option card (DMPOPT) will produce a one line dump if

DMPOPT = 1, and no dump if DMPOPT = 0. The miscellaneous card (MISC) provides

the option of diagnostic printout if desired (e.g. printing the sort key).

The raw ion data file produced by this run will be kept for some time

and will be merged with the yearly cumulative raw ion data file which in

turn will be merged with a total cumulative file. Therefore the file

should be put on a labeled tape that has been purchased. A description

of the file and the date of the run will be written on the 5x8 card

for the tape that is kept in the tape file box.

The raw ion data file consists of a 55 word sort key followed by

the ion data line, name, and comments in GPSDC characters packed two

characters per word. There is an octal 777777777777 word separating

each line. The file is written on tape using NTRAN and cannot be read

as a GPSDC fiLe.

8.1 Printing the 5x8 Cards

The DGMDMP program is used to generate the tape for printing the

5x8 cards. It is necessary to supply the 5x8 card stock to the

computer room. Examples of the job request card, a listing of the run, and

a 360 printout on 5 x 8 cards are shown in figures 16, 17, and 18 respectively.

8.2 Sorting the Raw Ion Data File

When IPABS1 generates the raw ion data file it puts a sort key

at the beginning of each ion data line. The program IPSORT is used to

order the data by increasing atomic number of the elements in the

45
PR. RUN ID ACCOUNT NO. T 1 ME PAGES cards NAME PHONE BIN N IPABS1 30062-WEBB WJ 15 1000 W J WEBB

REEL NO. WRITE ENABLE PERIPHERAL operations ’

| MAIL TO: [X] WILL PICK UP

| ~~1 SEND TO 2NO FLOOR

Q SENO TO 3RD FLOOR

0409 YES KEYPUNCH

, VERIFY I0N01

; u

'~"j DL CARDS _ TIMES SC 4020 CALCOMP

PE CARDS TIMES [“] PRINT MODE

(~

J PLOT MODE

P‘1 DUPE FILM

J 16 MM

| ~1 35 MM

[“] HARD COPY

INK COLOR PEN

“1 OIGIOATA

, OTHER

(Speciiv)

PA PER FRAME COUNT

BRK PTEO

REEL NO.

PGS.

EST. cos.

EST.

No

R

E

XT PART

PAPER

SPECIAL

FORMS

FRAME COUNT T A PEIS) TAPE(S)

0409 10 * 1 PLAIN special instructions

SYMSDF, 7-track, 800 bpi tape, reel 0409,

using GPSDC train and 16 lines/inch.

| | CONT. ON REVERSE

JOB LOADED

at 0 y ,

JOB PICKED UP

BY

(^| OK TO

RE LOAD

NBS-777 U.S. DEPARTMENT OF COMMERCE

(Rev. 9-73) NATIONAL BUREAU OF STANDARDS

JOB REQUEST CARD

OATE

Figure 12. Job request card for IPABS1 run

46
o:el t .lid FILE .ASS

ELTOC7 R72- 16 1 C /I 9/77 18:01:27 <.0>

ococc 1 OC 0 ©RUN, N/ NR IPA8S1, 340 30 -SCHMID, IPO'T . 1 5, 1 OOC

O 00002 CC 0 flASG,A GPSDC*DICX8.

coocc 3 OCO 5) A S G , A IPOT * IONPACK • C COC04 CC 0 5)ASG,A TEXTPP 0CESS*LI9.

OOOC 4 5 cco SASG, A GPSDC*3476-3484.

0 000 06 * oco SUSE 1 . .GPSDC *3476-3484.

000007 oco a) DELETE , C I P OT * A BS 34 76- 34 84 . OOCC 08 CC 0 SASG.UP IP0T*A3S3476-3484. ,F

0 0 C 0 0 9 000 5>USE 2 . , I P0T4ABS3476— 3484 . 0 0C01 0 coo 20ELETE , C I P OT*C RD34 76- 34 34.

OOOC 1

CO 0 SASG.UP IP0T4CRD3476— 3484. ,F2

0 OCC 1 2 OC 0 cDUSE 3 . , I P0T*CRD3476- 3484 .

:• o o o 1 3 OC 0 DDELETE.C I POT * REF 34 7 6—34 84

L 000 1 4 cco SASG.UP I P OT *R E F 3476— 346 4 • »F2

0 00 0 l 5 oco 5)USE 4 . , I POT *REF3476-3484 . 0 000 16 oco DASG.T IPCT*RAWI0N3476. ,8C9,I0N01 W.4000

0 C 0 C 1 7 000 SMSG.W 34C 60— ROSENS WRITE ENABLE TAPE ION 0 1 C 0001

cco 5)USE 7. , IP0T4RAWI QN3476.

OOCC 19 oco 3MAP, I NX I PABS

000020 000 LIB IPOT*IONPACK

0 000 21 cco LIB GPSDC*0ICX8

000022 CC 0 LIB TE X TPR OC E S S*L I

C OC 0 2 3 000 IN IPABS1

000024 000 5) XQ T IPABS

C 000 25 OC 0 FILE 1 OLD

OOCC 26 oco FILE 2 NEW ABSTRACTS 3476 -3464 29JUN77

C 00027 CC 0 FILE 3 NEW CARD FILE TEST 28JUN77

OOOC 29 OCO FILE 4 NEW REF FILE TEST 28JUN77

000029 oco DMPOPT - 0

0 or 0 30 oco MISC 00

0000 31 CC 0 RUN

0 OOC 32 cco dMARK 7.

OOOC 33 cco DCLOSE 7.

C OCC 34 oco a) MAP, NX GPSDC*0 I C X8 . DGMD M P , D GM DM P

OOCO 35 CC 0 alMSG.W 3 00 6 2“ WEBB w I WRITE ENABLE REEL 0409

C OC 0 36 oco 2ASG, T J 11 . , 8C » 0409W

0 0CO37 cco SMARK 11.

0 OOO 38 oco 3CL0SE 11.

000039 cco axQT DGMDMP

0 000 40 oco FNF ILE=2

C 00041 oco RUN

000042 oco S E OF

Figure 11. Listing of IPABS1 run.

47
48

Figure

14.

360

printout

of

the

abstract

file

created

by

IPABS1
3-10-76 IONOl, 9 track, labeled tape

@ ASG , T RAWION 3476., 8C9, IONOl, 4000

From output file 2, printed abstracts 3476-3486 29 Jun 77

Figure 15. Description of tape containing raw ion data file is.

recorded on 5 x 8 card and stored in the tape file box.

49
PR. RUN ID ACCOUNT NO. T 1 ME PAGES cards NAME PHONE BIN

N CD 1 MGS 34030-SCHMID 10 2000 W J WEBB 2173

REEL NO. WWTE ENABLE PERIPHERAL OPERATIONS

f '] MAIL TO: % ] WILL PICK UP

[ '_J SEND TO 2ND FLOOR

‘

1' SEND TO 3RO FLOOR

0^09 YES KEYPUNCH

' VERIFY

1 interpret

LIST CARDS TIMES SC 4020 CALCOMP

DUPE CAR(OS TIMES f^] PRINT MODE

L] PLOT MODE

LI OUPE FILM

J 16 MM

f "] 35 MM

| HARO COPY

INK COLOR PEN

OTHER

(Spicily)

PA PER FRAME COUNT

8RKPTED

REEL NO. PGS. EST. cos.

EST.

NO

R

E

XT PART

PAPER

SPECIAL

FORMS

FRAME COUNT TA PEIS) TAPEIS)

0^+09 6oo X 5x8 cards SPECIAL INSTRUCTIONS

SYMSDF, 7"track, 800 bpi tape, reel 0^09,

using GPSDC train, 16 lines/inch. 5x8 cards

attached. p j comt. on reverse

JOB LOAOED

AT BY

JOB PICKED UP

BY

[ ] OK TO

RELOAD

NBS-777 u.s. department of commerce

(Rfv. 9-73) NATIONAL BUREAU OF STANDARDS

JOB REQUEST CARD

OATE

Figure 16. Job request card for printing card images on 5x8 card stock.

50
5:ELT » L I 0 F ILE .CRD

ELTC07 R72- 16 10/19/77 ie: 54:22 ( ,0

OCOOO

oco ©RUN,N/NR CD I MG S . 3 4 C 30 -SC HM l 0 . IPQT

COOC 02 coo ©ASG,

GPSDC+D ICX8.

COOC C 3 oco a) A S G • A TEXTPR0CESS*LI8.

C 000 04 000 ©MSG , W 30062-WEB8WI WRITE E NABLE

0 00005 oco SASG.T

11., 8C .C4C9W

0 000 06 coo ©MARK 1 1 . C 00007 coo ©CLOSE 1 1 . 000008 coo ©AS G,

IP0T*CRD3476-3484.

00CC09 000 ©USE 3.. I POT *CRD3476— 3484 . 0 0001 0 OC 0 ©MAP, NX GPSDC*DICX8.0GMOMP .DGMDMP

C 000 1 1 CC 0 ©XQT DGWDMP

0000 1 2 coo INF ILE = 3

OCOO 1 3 oco PAR AM 2= 1 C 000 1 4 cco RUN

0000 1 5 oco ©EOF

0409

Figure 17. Listing of run using DGMDMP to print the card image file.

51
3476

<**%•**. E * , Unt, £•* McN« 4 l # 0. 1. , Lotainit, F. P. , and 4cAl t lalar, T. Tha thcraal rear ran*ia«*n t of phenylni tran# to c yanoc yc lup«n laillana,

Tttra* hedron Lattara 10 ^ 3415 C I960 )•

FI 3476

(tf N-CAS Am try Nuabar 27659* 36-5)

C

5 H6 ## 9.0

( l ,3-Cyclopaot au 1 an • )

( BN-CAS W« u iMtry Nuobar 542-92-7)

Loudon, A* C, , aad *az«n^o, 0, Z.

El 3476

3477

Slntf •apanoiun nictiuxi in •ro»lic ayxtaa*. A . t ua y of n.nc girtin In n.n'-«Jla«thyl-l, I ' - blnggtmir lg,

“’rn. Usj Sgtctroi. 5,. 1123 (1971).

C loV CH 3 ,C 10 H 6 CH 3 ** ‘, ’ 20

( 1,1^ *Uinapn thyl, 2, 2^ -dlaathy l- )

( »N -CAS Uaulitry N Uaber ’ 23 J 4 - 84 - 7 )

Et 3477

C C 10 H 4

( CH

.3 » C tO U 6 CH ) ** 9 ’ 00

( l , 1 * *Hi naphthyl, 3 . 3

*

-<t laa thjr l- )

( BN —CAS tf« 4 &«try Nuabar 34042-82-5 1

C

2 l"l's C tO H

6 ,CH 3 ,C lO H 6 CH

3 CH 3 12 *’ 5

( 1 , l' -b Inaphthy l , 3 , •dlaa thyl« I

I BN- CAS iaplatry N U «r>«r 34042-82-5 3

C

l 0

** 6

* ^ H

3 l 0 H 6

C H

3 ## 8,15

( l ,1^-fllnaphthyl, 7 # 7^-d(«othyl- ) (BN-CAS Beaistry Su mbmc 34003-60-0)

El 3477

fc f 3477

El 3477

C

2l H

t’s C 10 H 6

( C1,

3 ,C lO ,, 4 CH3 CH3 12 - rs

( 1 ,1' -0 Inaphthy l, ^ , 7' -d laa th y l- 1 (BN-CAS ba^Utry Huabar 34003-60-0)

E t J4 T 7

C 22 H

t 9 C 10V CU 3 ,C

l

H 6 CH

3 *• 9 - 00

( 1 , 1 * - Blnaphthyl , d,V -dlaalhy l- I (BN-CAS Ba^iatry Nuabar 32693-05-31

F f 3477

C

2l "l

C loV CB

3 ,C 10 H

<S C,, 3 <^3 “* 5 °

( i . i' -flin»i>n t hy l . a , a' -d l •• «ny l-

)

(BN-CAS ><alilrr Nuabvr 32603-05-3)

E I 36 7 7

C 2t M )\ C, 0 V C«, C», l 3.25

( 1,1* -H Inaphthy l , 2 ,2^'dl «h »hy l- ) (WN-CAS baulatry Nuahar t2‘Ma .-4a •’ 1

E f 3*7 7

Figure 18. 360 printout of card images on ! x 8 card

stock using DGMDHP
ion. The program can be used on the original raw ion data file, the

cumulative raw ion data file, or to combine and sort serveral raw ion

data files on the same input tape. The sorted raw ion data file

produced by this run will be kept for some time. It may be merged

with other files to produce cumulative sorted raw ion data files.

Therefore the sorted file should be written on a labeled tape that

has been purchased. A description of the file and the date of the

run shall be written on the 5x8 card for the tape that is kept in

the tape file box.

Examples of the job request card, a listing of the run, and the

5x8 card describing the tape follow in figures 19 - 21.

In this run the input file is assigned as file 7 and is the labeled

tape generated by the earlier IPABS run. The output file is a labeled

tape and assigned as file 8. The card following the @XQT card is the

parameter card for IPSORT in 315 format. The first number is the number

of the input file, the second is the number of the output file. The

third number is the number of files to be read off the input tape and

sorted together.

8.3 Printing the Raw Ion Data File

The program ISTRIP removes the sort keys from the records and

writes a GPSDC file. The GPSDC file can then be printed using DGHDMP

This is the method used to print the contents of the sorted files. The

program starts each ion on a new page.

The job request card, a listing of the ISTRIP run, and a 360 printout

of the sorted ion data are illustrated in figures 22, 23, and 24

respectively.

53
PR. RUN ID ACCOUNT NO. T 1 ME PAGES CAROS NAME PHONE BIN N IPSORT 34030-SCHMID 10 1000 W J WEBB 2173

RE!EL NO. WRITE ENABLE PERIPHERAL OPERATIONS

! | MAIL TO: XI WILL PICK UP

n SENO TO 2ND FLOOR

| | SENO TO 3RD FLOOR

I0N02 YES KEYPUNCH

["“I VERIFY

"! LIST CAR _

j OUPE CAF

IS TIMES SC 4020 CALCOMP

IDS TIMES [^] PRINT MOOE

[~ | PLOT MODE

[ | DUPE FILM

1 ] 16 MM

j | 35 MM

| | HARO COPY

INK COLOR PEN

OTHFR

(Spts C 1 iv

PAPER FRAME COUNT

0RK PTED

REEL SO.

PGS. est. cos.

EST.

NO

R

E

XT PART

paper

SPECIAL

FORMS

FRAME COUNT TAPEISI TAPE(S)

SPECIAL 1 NST RUCTIONS

| ] CONT. ON REVERSE

JOB LOADED

AT BY

JOB PICKED UP

BY

Xj OK TO

RE LOAD

NBS-777 U.S. DEPARTMENT OF COMMERCE

(Rev. V-73) NATIONAL. BUREAU OF STANOAROS

JOB REQUEST CARD

OATS

7/6/77

Figure 19. Job request card for IPSORT run

t

54
S IELT .LID PILE . SOR

ELTC37 R72- 16 11/ 03/77 13139:22 (.0)

0 700 :

O'. D £>PUN . N/NR IPSORT t 34030-SCHMI D, IPOT. 1 7. l C > 0 CCCC02 CC 0 £ A S G» T IP0T*RA*I0N3476. .6C9.ICN01

0^000 3 t ''O SASG.A NBS*SORTIT . C OC 0 04 CC 0 SASG.A IPCT*IONPACK.

•;nr o r-5 'M £ A S G • 7 IPGT*RAWI0N2..eC9* I 0 NS 2 H, 4C00

oooc 0 6 CC 0 ?^SGi f> 34 06 0-*R OSENS *R I TE ENABLE T A PE ICN02

0 00 0 J 7 «. 1- 0 3USE 7. . I PCT4RAW ICN3476.

•?occ ae f C 0 JUS E P. • IPCT*PA»I 0N2.

r cc c c 9 i MAP* I N X SOmT

C 700 1? cr o LIB IPOT * IONPACK

7*90 1 1 : o LIP N 3S* SORT I

000012 oc o L IB IPOT*IONPACK

: ODD 1 3 C< 0 IN IPSORT

0000 1 a CC 0 axQT SORT

0030 1 5 OC 0 7 8 1 C 70C 1 6 CC 0 3EOF

Figure 20. Listing of IPSORT run.

55
I0N02, 9 track, prelabeled tape

@ ASG.T IP0T*RAWI0N2 . , 8C9, I0N02 W, 4000

contains sorted raw ion data 3476-3484

3-10-76

13 Jul 77

Figure 21. Description of the sorted raw ion data file should be

recorded on a 5 x 8 card and kept in the tape file box.

56
RUN ID ACCOUNT NO. T I ME PAGES CARDS NAME PHONE

ISTRIP 34030-SCHMID 10 2000 W J WEBB 2173

REEL NO. WRTTE ENABLE 0409

I0N02

BRK PTED

REEL NO.

YES

PGS. EST. COS.

EST.

PERIPHERAL OPERATIONS

KEYPUNCH

VERIFY INTERPRET

list cards.

OUPE CAROS

OIGIDATA OTHER

MAIL TO: [^j WILL PICK UP

j”H SEND TO 2NO FLOOR

j | SEND TO 3RD FLOOR

TIMES

TIMES

SC 4020

(Specify)

| | PRINT MODE

PLOT MODE

Q DUPE FILM

PART

PA PER

SPECIAL

FORMS

FRAME COUNT

f7'] 16 MM

fll 3S MM

LZ) HARO COPY

TAPEIS)

CALCOMP

INK COLOR

PAPER

PEN FRAME COUNT

TA PEIS)

0409 600 PLAIN special instructions

SYMSDF , 7-track, 800 bpi tape, reel 0409 using

GPSDC train and 16 lines/inch.

1 j CONT. on reverse

job loaoeo JOB PICKED UP OK TO

RE LOAD

NBS-777 U.S. DEPARTMENT OF COMMERCE

(Rev. 9-73) NATIONAL BUREAU OF STanDaROS

JOB REQUEST CARD

OATE

7/13/77

Figure 22. Job request card for ISTRIP run.

57
2000

a :elt,l i o FILE • STR

ELTC07 R72 -1 € 10/18/77 19:53117 (.0)

000001 000 SRUN* N/Nfi 1 STR IP. 3 40 60“ SC HM ID* IPOT, 10*2000

C COC 0 2 000 SASG.A IPOT* IONPACK

COOOO 3 cco SASG.A GPSDC*DICX8.

OOOC C4 coo SASG.A TE XTPROCE S S*LI B

COOOO 5 cco SASG.T IP0T*RA«I0N2..8C9. I0N02

0 COO 06 coo ©USE 7 • » I PO T*P A *1 ON 2.

0C0007 000 ©DELETE. C I POT*STR IP3476

000008 coo SASG.UP IPOTASTR IP3476.

000009 oco ©USE 4. . IP0TASTRIP3476.

000010 cco SMAP.INX STRIP

0000 1

oco LIB I P CT * IONPACK

000C1

oco LIB GPSDC *0 1 C X 8

0C001 3 oc 0 LIB TE XT PROCES S*L I

0000 1 4 oc 0 IN ISTRIP

OOOC 1 5 oc 0 S XQT STRIP

0 0001cco FILE 4 NEW SORTED ION DATA 13JUL77

OCCC 17 coo RUN

0000 1 6 coo SMSG.W 30062— WEBBWl WRITE ENABLE REEL 0409

0C0C19 oc 0 SASG.T J 11..8C.0409W

0 00020 oc 0 SMARK 11.

OOCO 21 cco ©CLOSE 11.

0 COO 22 coo ©MAP. NX GP SDC*OI C X8 • DGMO MP .OGMDMP

OOOC 23 oco S XQT CGMDWlP

000024 000 INF ILE=4

OCOO 25 oco RUN

C 000 2 6 000 SEOF

Figure 23. Listing of ISTRIP run.

58
59

Figure

24.

360

printout

of

a

sorted

ion

data

file

using

ISTRIP
8.4 Program WREFS

This program is designed to input the bibliographic data file

and output a reference file and an unsorted author file. The bibliographic

data file is a GPSDC file.

Each entry begins with the identification number enclosed in brackets

in columns 1-6 of the first line. The authors begin in column 8. They

are separated by semicolons and terminated by a double dagger. The

authors are followed by the title which is terminated by a double dagger.

This is followed by the citation. The output reference file is identical

to the input file except the semicolons between authors are replaced by

commas and the double daggers are replaced by blanks. The unsorted

author file is generated by writing out each author followed by the idiot

number. This file is later sorted and entries for a given author merges

to generate the author index.

DGMDMP may be used to print the reference file. A sample test

run of WREFS is shown in figure 25.

8. 5 Sorting the Author Index Entries

IASORT is designed to sort the author index entries. The

Exec 8 version of SORTIT is used to interface with the SORT/MERGE package.

IASORT is a main program used to call SORTIT. SORTIT calls two routines

TASRDS and IASWRT to read and write files or tapes.

IASTRP is designed to input an author file with sort key, strip

off the sort key and output an author index as a GPSDC file. The GPSDC file

can then be printed using DGMDMP. A listing of the IASORT run, IASTRP,

and a 360 printout of the sorted author file are shown in figures 26,

27, and 28 respectively.

60
8 rFL'tLlO FILE .WRF

ELT 0 0 7 3 72* 16 11/23/77 18 52 1

09 ( .0 ) 000001 000 8RUK.N/NR WREFS . 34030—WEBBW

. IPOT, 10* 100

000002 00 0 SASG.A IPOT*IONPACK.

000003 000 © AS G .

TEXTPROCESS*L IB.

0000 04 000 8ASG,

GPSDC*DICX8.

000005 000 a map, is refile

000006 000 LIB 1 POT* I QNP AC K « ,GPSDC*OI CX8. .TEX T PR3CESS»L I B.

000007 000 LIB I POT * IONP ACK • « GPSDC40I CX8 . • TEXTPROC c SS*L IB,

0000 08 000 LIB GPSDC*0 I CX8

000009 00 0 IN WREFS

0 000 l 0 000 ©ASG.

IP0T*REF3476-3484.

00001000 SUSP 1 • • I POT*REF3476-3484.

000012 000 ©DELETE •C IP0T*BIB34 76-3484.

00001

000 3ASG, PU I POT *8 I B34 76-3484.

0 000 1 4 00 0 ©USE 2. •

POT* B 1 8 34 76— 3484

0000 1 5 000 ©DELETE • C I POT * AU3476—34 84

0 000 1

000 ©A SG.PU I P0T*AU34T6-3484.

0000 1 7 00 0 ©USE 3. , I POT * AU3476—3484

000018 000 ©XQT refile

000019 00 0 FILE 1 OLD

0 00020 000 FILE 2 NEW BIBLIH, 5 A T CH 3476-3484 27JUL

00002000 FILE 3 NEW AUTHOR BATCH 3476-3484 27JUL7

000022 00 0 RUN

000023 000 ©EOF

Figure 25. Listing of WREFS run.

61
s:elt,l!D file .ASR

ELT 0 07 R72- 16 01/18/78 20:19:03 <,0>

0000 0

1

000 aRUN » N/NR I ASORT « 34030—WEBBW I 000002 000 S)A SG» A N8S *SOR TIT*

000003 coo SASG.A IPCT4IQNPACK

COCO 04 coo a ASG,A GPSDC*DICX8.

000005 coo a ASG* A TEXT PRO CESS*L IB*

C 00 0 06 000 aASG.A IP0T4AU3476-34S4.

000007 000 aUSE 1 • . IPCT4AU3476-3484*

oooooa coo aOELETE.C IP0T4ASR3476-3484*

000009 coo a A SG • UP I PCT A SR 34 7 6— 3484 • 0000 1 0 000 aUSE 4., IP0T4ASR3476-3484*

0000 1 1 000 aMAP.IX ASRT

000012 coo LIB I POT 4 1 ONPAC K

0000 1 3 000 LIB NBS4S0RTIT

000014 ooo LIB GPSOC40ICX8

000015 000 LIB TEXTPR0CESS4LI

8

000016 00 0 IN I ASORT

000017 00 c aXQT ASRT

000018 000 FILE 1 OLD

000019 000 FILE 4 NEW SORTED

000020 cco PGWOTH 4 = 110

00002 1 000 PGLENG 4 = 160

000022 000 DMPOPT = 1 000023 000 INFILE = 1 000024 coo OTFILE = 4

000025 000 RUN

000026 coo aEOF

AUTHORS 3476-3404 06JAM

Figure 26. Listing of IAS0RT run.
iKLlT (LID FILE • AST

ELTC07 R72- 16 01/18/76 20 : 19:03 <,C>

C 000 0 1 COO SIR UN, N /NR IAS TR P.34030— WEBBWI »IP3T, 10*2000

000002 COO SASG.A IPCT* ICMP ACK

G 000 03 COO DA SC* A GPSDC*DICX8.

000004 COO D A S G » A TEXTPROCES S*LI3.

0000 05 COO SASG,A TEXTPROCEFS*L!B

0 00 0 C 6 000 D A SG , A IPOT * ASR3476-3484 . 0 COO 0 7 coo DUSE 1 ., IPCT*A SR34 76-3484 . OCOO 08 000 iDELETE.C I POT * AUTHR 3 4 76

C 00 0 09 coo ^ASG.UP IP0T*ALTHR3476.

0 000 1 0 00 0 DUSE 2. , IFGT*AJTHH3476

00001

000 DM AP, T X A STRP

0000 1 2 C J 0 LIB IPCT* ICNPACK

000013 CCO LIB GPSDC-0ICX8

0000 1

coo LIB TEXT PR OC ES S *L I 6

000015 000 IN I A S TR P

0 GO 0 1 6 coo DXGT AST R P 0000 1

CO c FILE 1 OLD AUTHORS wl TH SORT KEY ATTACHED 04JCT77

000013 CO 0 FILE 2 NEW STRIPPED ‘JNSORTED AUTHORS 040CT77

0000 19 00 0 * I NF I L E 1 000020 COG CTFILE 2 000021 CCO 0 MP CRT =

OCOO 2 2 coc *R UN

000023 coo DMSG.w 24030-wEBBwI WRITE ENABLE REEL 0409

000024 CCO DA S G t T J 11., 8C t 0409 W 0000 25 coo D M ARK 1 1

000026 000 DCLOSE 11.

000027 coo DMAP.NX GPS0C*0 I CX8 . DGMOMP , DGMDMP

000028 CCO aiXQT DGMOMP

000029 coo FILE 2 OLD

0000 30 000 I NF I LE = 2 000031 coo RUN

GOOO 32 CCO DEOF

Figure 27- Listing of IASTRP run.
jI1 3

<T3 o

<L> O

in3oC

l.Q. O

oo

<NI

4)L.3

O'.

64
9 . ACKNOWLEDGMENTS

We are indebted to Mr. Keith Draxl and Mrs. Candyce Schmidt for

their numerous helpful suggestions and assistance in the preparation of

this publication. Special appreciation goes to Mrs. Carla Messina, and

Dr. William H. Evans for programming contributions. We also thank

Mrs. Janice L. Jones for her valuable secretarial assistance.

65
10. LIST OF FIGURES

Figure 1 . Figure 2.

F igure 3.

Figure 4.

F igure 5.

F igure 6.

F igure 7.

Figure 8. Figure 9.

F igure 10.

Figure 11.

Figure 12.

Figure 13.

Figure 14.

F igure 15.

F igure 16.

F igure 17.

Figure 18.

F igure 19.

Figure 20.

F igure 21.

Figure 22.

F igure 23.

F igure 24.

Figure 25.

Figure 26.

Figure 27.

Figure 28.

A typical page of the 1977 compilation.

The abstractors form.

Encoded form of the abstract as it would be keyboarded

using model 37 teletype.

Schematic of the production of an archival tape of

abstracted information.

Separating the abstract into various files.

AQR form.

GPSDC tape description to be recorded on 5 x 8 card and

kept in the tape file box.

Job request card for ATSIN run. Listing of ATSIN run. 360 printout of the GPSDC input file using ATSIN.

Description of tape that is assigned to print the GPSDC

file created by ATSIN.

Job request card for IPABS1 run. Listing of IPABS1 run. 360 printout of the abstract file created by IPABS1.

Description of tape containing raw ion data file is

recorded on 5 x 8 card and stored in the tape file box.

Job request card for printing card images on 5 x 8 card stock.

Listing of run using DGMDMP to print the card image file.

360 printout of card images on 5 x 8 card stock using DGMDMP

.

Job request card for IPSORT run. Listing of IPSORT run. Description of the sorted raw ion data file should be recorded

on a 5 x 8 card and kept in the tape file box.

Job request card for ISTRIP run. Listing of ISTRIP run. 360 printout of a sorted ion data file using ISTRIP.

Listing of WREFS run. Listing of IASORT run. Listing of IASTRP run. 360 printout of sorted author file.

66
11. LIST OF TABLES

Table 1.

Table 2.

Table 3.

Table 4.

Table 5.

List of Comments and Coding Acronyms.

List of Isomer Prefixes in order of sort preference.

Numerical Equivalents of GPSDIC Symbols, Isomers Prefixes,

Methods and Chemical Element Symbols.

Techniques for Ion Energetics Measurements in Order of

Sort Preference.

List of Programs Used.

67
12 . REFERENCES

1. H. M. Rosenstock, "The Measurement of Ionization and Appearance

Potentials" Int. J. Mass Spectrom. Ion Phys. 2_0, 139, (1976).

2. J. L. Franklin, J. C. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl

,

and F. H. Field, "Ionization Potentials, Appearance Potentials, and

Heats of Formation of Gaseous Positive Ions," NSRDS-NBS 26^ 1-285

(1969)

.

3. H. M. Rosenstock, K. Draxl, B. W. Steiner and J. T. Herron, "Energetics

of Gaseous Ions," J. Phys. Chem. Ref. Data, Supplement No. 1, Vol. 6,

1-783, 1977.

4. D. Sims, "Abstractor’s Instructions", in preparation.

5. B. C. Duncan and D. Garvin, "Complete Clear Text Representation of

Scientific Documents in Machine-Readable Form", NBS Tech. Note 820

(February 1974).

68
APENPIX £ NuS composite and Red 5nift Symbols Table - August 1976 Version

yin bo 1 Type Components Name MBS No.

A A A 33

l A A

% Angstrom 257

A A A

# A acute 31 b

A A A A circumflex 258

A A A

% A grave 259

A A A

ft A umlaut 260

A A A

** A t i Ide 314

; A A 9 A cedilla 465

a a a 65

§ a a

% angstrom 261

a a a a acute 319

a a

* a breve 366

5 a a a macron 368

a a a

~ a c Lrcumf lex 26 2

%a

%a a% a grave 263

a a a

II a umlaut 264

a a a

“• a tilde 315

i ? a 9 a hook 375

B B B 34

b b b 66

C C C 35

C c C

# C acute 466

C c C

# C breve 320

c c C C macron 390

© Q C # copyright 428

c c C • C cedilla 287

c c c 67

c

*c c

* c acute 347

• #c c c breve 356

d d c / cent 294

9 9 c • c cedilla 238

D D D 36

d d d 68

E E E 37

E £ E

% E grave 267

£ E E E circumflex 266

£ £ E E acute 265

£ E E

-p E macron 394

E E E

If E umlaut 268

E E E

- E t i lde 467

e 5 E 9 E cedilla 468

e e e 69

*e*e e

# e acute 269

ue

#e e e breve 367

5 5 e

*• e nacron 369

e e e

»• e circumflex 270

e

%e e

% o grave 271

69
APPENDIX A (continued)

N3S Composite and Red Gnift b ymLo 1

s

Table - August 1976 Ve r s i

Syinbo 1 Type Component o flame N3S He

e e e

If e umlaut 272

5 5 e e tilde 969

e 9 e 4 e liook 376

F F F 38

F F F

*

r macron 397

f f f 70

G G (j 39

fi <3 G G breve 970

G G G

— G macron 387

R r g 7 1 g g F g tilde 398

g g R g breve 357

C b R g grave 358

H H !l 90

fi n H

—

II macron 388

h h li 72

I I I 9 1 1 1 I I acute 331

I I I I circumflex 27 3

I I I I g ra v e 333

I I I

if [ umlaut 279

l

I I

' I degree 389

I I I I tilde 97 1

i i L 72

4L4l i L acute 332

V1

4L i i breve 381

I I i *

i tilde 972

i I i

*• i macron 370

I 1 i i circumflex 275

\l

%i L l rrave 339

T 1 l

i»

i umlaut 276

l i

i f i book 376

J ji J 92

j j j 79

K K K 93

K £

i'h i K cedilla 3

9 1 k k k 75

* * k t k cedilla 392

L L L 99

L k£ L / Pol ish L 395

c b L

- pound 99 1 L L L

— L ra acron 396

1 1 1 76

1 1 1 1 acute 393

I 1 1

' 1 breve 399

I 1 I / i o 1 i a h 1 396

II 70

95
38 APPENDIX A (continued)

UBS Composite and Red Sn lit B /nto 1

TaL 1 e - August 1970 Ve r Jym bo 1 Type Component. 3 Name iiBB

ni m m 77

ffl m m t:i t l 1 de 379

IJ u IJ 46

n n IJ —

!i tilde 2d 9 n n IJ IJ acute 349

n n n 7b

ft ft n

— n tLlde 290

n n n n acute 360

ft n n n breve 3oQ

n ft n n macron 39?

9 9 n V n cedilla 359

0 0 C 47

0 0 0

* u acute 335

0 0 0 0 circumflex 277

0 0 0

% U prave 337

0 0 0

h 0 umlaut 278

0 0 0

— 0 tilde 316

0 0 0 / Pan ish 0 292

o o o 79

6

*o 0 o acute 336

6 6 0 o breve 37 1 5 5 o c macron 380

5 6 o o circumflex 279

6 6 o o prave 33o

0 0 0

91 o ura 1 a u t 2*80

5 3 o o tilde 317

0 t 0 / Danish o 293

P P P 4b

P P P 80

0 Q (. 49

q q q d 1

J<. n K 50

© a l\ // re p i s tered 4 27

r r r

l. n

sj r r r r acute 385

r r r

* r breve 302

IT 9

r t r cedilla 36 1

o

vJ S 51 o

e*O

— 2 macron 369

f

* O

' S acute 473

V

oV O f c d ilia 474

3 3

«7- 53

oo

*3 3 s acute 3o6

o 3 3 a Drove 36 3 5 5 S »

. j o f* d i 1 1 a 35 3

T T l r o

J c.

r t a

71
APPENDIX A (continued)

NBS Composite and lied Sn i ft Cymbals Tabic - Au,"Uol 1976 Versi

Cymbo 1 Type Components finrne NbC lie

V t t cedilla 36^4

U a U 5 3

0 0 U U tilde 475

0 0 U li acute 339

0 0 U U circumflex 2o 1 0 D U U frave 232

u u u 6 am 1 a u t 2b 3

u u u 35

Q a u u tilde 476

u

*u u u acute 390

u a u u macron 37 2

0u u u u decree 373

u u u u circumflex 2d4

u u u u crave 235

u U u u umlaut 236

U v U u h o o k 37 7

V V V 59

V V V 3b

U v; C 55

w w \i 67

X X

V4 V 5 b

X X X X macron 391

X X X fab X X X x macron 395

Y Y Y 57

y y y 39

y y y y acute 379

z z L. 53

2 l* z Z acute 977

z

+TLt L Z 'T rave 473

2

*7 7. 00

£ z z decree over z or z dot 359

z z z z acute 355

2 z 2 z breve 365

72
APPENDIX A (continued)

MBS Composite and i<ed Gnift symbols Table - August 1976 Version.

Bymbo

Type Components Name NB.

a a a a l pha 1147

<3 b be ta 1148

y r paruna 1149 r G Gamma 136

a d delta 100

A I) De I ta 137

< e epsilon 151

/

t e

* e epsilon acute 333

f seta 152

>7 h eta 153

e 0 0 The ta 13 b

9 a theta 1514

t i iota 1 8 1 M k Kappa 155

A L Lam ha a 139

A 1 lambda 156

9 n mu 157

v n n u 158

o o e i 1 ipse

or onicron 1 9 14

* j x i 159

J X i 190

F

P P i 160

n P P L 141

n ii produc

1 1b

9 r fho 16 1

<r s s i fna 162

V i', i /tin a 142

E C sun 1 17

r

t ta u 163

u u ups i Ion 182

T U Ups i Ion 143

<> o ! ph i 164

<*> 0 0 1 IN) i 144

X X Ch i 165

+ y p S t 166 * Y ['si 145

Ul w O'" of a 1 o7

Si 1. Oner a 146

73
APPENDIX A (continued)

N tiS Compos i te and Red Shift Jymbols Table - August 1976 Ve r

ynoo I Type Co 1 'ipontnis flame rifis

i i Lxclar.at ion

fl ii double prime 2

' prime, accent acute, or

a post rophe 7

accent rrave 32

it it number or scratch 3

«.*• 4> dollar sirn 4

% » percent 5

b b ampersand 6

Q i} commercial at 64

( ( left parenthesis b

) ) r i flit pared thes ls 9

[ [ left bracket 59

J J r i rh t bracket 6 1

{ { left brace 9 1

} } rip lit or ace 93

* ft asterisk 10

• • per iod 14

l : colon 26

1 » comma 12

y • semicolon 27

/ / si ant /slash 15

\ \ reverse slash 60

1

i ver i Lc.a 1 bar' 92

o o question mark 31 - + p 1 us 1 1 — - m i n us 13 - - hyphen 100

(> thick dash 100

= - equal 29

< < less than 2o

> > preater than 30

- -

t i Ida 94

c i rcunf lex o 2 — — under 1 me 63

x

X multiplied by 119

V IJ del 1 1 8

d

A t J d i f fere n t ia 1 1 3'* O r. H d i a m o n u 17 1 a 11 losenpe 130

n Li product 1 1 6

y C s urn 1 1 7

V o e 1 1 i psc 194

,y I i ri tepra 1 133

& I c contour in terra 1 4o 1 J V

it square root 135

-r 4- + - : d i v i dod by 297

+ + ; Lus 1 1 + t + , p i us or minus 291

+ + i :i ii. . r .lus J — 74
APPENDIX A (continued)

MBS Composite and Red Shift Synbo

s Table - August 1970 Vers ion

Symbol Type Components Name UBS No.

< < less than 28

> > greater than 30

> i > • greater than

or equal 299

i < < - less than or equal 298

< < <

1

1 not less than 3n

> > >

1

1 not greater than 312

< < < • averare brace 109

) > > • average brace no

<x R varies directly as 125

oo c Infinity 121 ~ V equivalent; similar^ 195

*3 = nearly equal 173

= r - Is congruent 30 1 i i r / not equal 295

4 4 =

1

1 not equal 313 =

T

4 \ - f » Is identical 300

$ i = /

' not Identically

equa 1 443

•

1

1 logical not 131

V V V - logical for all 406

c { is a subset 112

n ( intersect ion

< of two sets 107

3 } con ta ined as

a subset 1 1 1 u ) union of two sets 108

\ { \ is not a subset of 402

3> /

/

} / is not contained as

a subset 403

3 E there cx is ts 113

C 4 { - is an element of 404

3 4 } - such that 405

?=e K reversible reaction 188

• 2 center dot 175

n |0 paragra ph 189

4 V dagger 123

1 51

1

1 1-1 dagger 123

t 4

1

1 - double darger 124

• • + two dot leader 180

• • • 5 • 0 tnree dot leader 393

X a X o currency 442

<t t c / cent 294

£

t L

~ pound 44 1

a if 1/ reg is to red 427

© G C it co py r i rli t 42c

§ 2 Sue t i ori 120

75
APPENDIX A (continued)

N bj Com no s L te and Red Gnift .» yn: - o I r» Table - Aufu.n 107 6 Ver

Gynbol Type Conponent r»

«-> .‘fane :ibg

’ a c ceii >. icute 7

accent crave 32

11 If accent .umlaut O

4 • c open a ante 4 60

9 • » cioo o | u o t e 4G 1

9 9 accent end ilia 12

O

(J ef re e 122

— m.icncn 190

T breve 174

- —

t L 1 d i 04

C i r^ um ( 1 e >; a z — — under 1 i te.; o 3

IC1 0 G

- zero finer on 330

1 1 1 one nacr.in 32 1 u 4. 2 two macron 322

\ three macron 3 2 3 4 4 4 four macron 324

t> 5

r

j

- 1'ive 'Merer: 320

6 G 6

— a i >: macron "L o

7 7 7

- oe ver: ic ran 32 7 0 3 6 c i riit r moron O \

.

.• C. V.

~J 9 6 nine mne i’-jii : ^ 'J

1 /2 2 1 one hall' 4 0 3 Tv2 2 c! - bar urie hall' 4 02

1/3 3 i 3 one third 1 0 6

2/3 3

') 3 two thiru;s U S 7 1/4 4 1 4 one 1

' o u r t h 404

3/4 3 3 4 tli roe fourths 4 00

1/6 a 1 b one s l xtn 462

6/6 6 6 G five si >: ths 4o 3

1 /b 3 1

>« one o i iTitn 4 3 o 3/6 3 3 6 throe eighths 450

6 /o 6 6

t five •* i t'i.thc UbO

7/6 3 7 6 seven e irhthr. 4 6 1

3 i cr

!Jo .

76
APPENDIX A (continued)

IJbS Composite and Red Shift 2 ymbo 1 s Table - August 1976 Vers Lon

ynbol Type Component Marne UBS Uo.

j=s K reversible reaction 183

4— 3 6 7 left-ripht arrow 4 1 6

4 < • - 3 bonds ri^ht 308

<— 0 left arrow 129

> > - ripht bond corner 307

7 ripht arrow 127

T 8 up arrow 126

1 9 down arrow 123

r 9 8 9 double head arrow 413

N 3 \ 3 II. h. arrow 409

\ 5 \ 9 S.E. arrow 4 10

S M / 4 M.C. arrow 4 1 1 s L / • 3 . W . arrow 4 12

1 It left hiph vert Leal

bar 98

- 0 ripht horizontal

bar 183

-

•

• left horizontal bar 184

1 9 ripht hirh vertical

bar 185

- - hyphen 106

a. $ thick da s Li 100

/ j sinple bond left 97

/ / lonp slant 15

\ a single bond ripht 99

\ \ reverse slash 60

I 'ft left vertical bar 10 1 '/ & double bond left 103

*

* double bond ripht 104

II i vertical double bone1 172

III )

i

i 1 vertical triple bond 417

• • S . W . dot 178

• 3 11. W. dot 176

• 4 11. L. dot 177

• 5 3.C. dot 179

• 2 centered dot 175

• o _ bip centered dot 132

o * box with

round corners 193

- open box 163

< < < • left corner 109

> > • ripht corner 1 10

A 9 • top corner 1 bo

V V V • hot tor. corner 167
APPENDIX A (continued)

iJDS Composite and Red Shift Symbols Table - August 1976 Version

ymbol Type Components Name NBS

7 1 ? mystery no . 1 481

2 2

9 mystery no . 2 482

3 3

9 mystery no . 3 483

9 4 9 mystery no . 4 484

3 5

9 mystery no . 5 485

e 6

9 mystery no . 6 486

7 7

9 mystery no . 7 487

3 8

9 mystery no . 8 488
I Nbj-I I 4 A (REV 7 • 7 j I

U.S. DEPT. OF COMM

BIBLIOGRAPHIC data

SHEET

1. PUBLIC A 1 ION OK REPORT NO.

NBSIR 78-1432 (NIH)

2. Gov't Accession

No.

3. Recipient's Accession No.

4. TITLE AND SUBTITLE

Automation of the Ion Energetics Data Center

5. Publication Date

6. Performing Organization Code

7. AUTIIOR(S)

R Thompson ,—IaL—Uehh and H. M. RnRpnsrnrlt

8. Performing Organ. Report No.

9. PERFORMING ORGANIZATION NAME AND ADDRESS

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

10. Project/Task/Worlt Unit No.

11. Contract/Grant No.

12. Sponsoring Organization Name and Complete Address (Street , City, State, ZIP)

National Institute of General Medical Sciences

National Institutes of Health

Bethesda, Maryland 20014

13. Type of Report & Period Covered

14. Sponsoring Agency Code

15. SL'PPLKMENTARY NOTES

16.

ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant

bibliography or literature survey, mention it here.) *.

The Ion Energetics Data Center is engaged in the compilation,

evaluation and dissemination of experimental information on gaseous

ion energetics. Outputs include bibliographic and tabular information

on ionization potentials, appearance potentials, electron affinities

and heats of formation of gaseous positive and negative ions. The

operation of the data center is discussed. This operation has recently

been automated by the development of a set of computer programs, called

IONPACK, which minimize the manual effort required for the numerous file

manipulations and editing steps necessary to produce the data center

output. The functions of the programs are outlined and the associated

operating procedures are described in detail. Full documentation of

the programs is presented in a separate report.

17. KKY WORDS (six to twelve entries; alphabetical order; capitalize only the first letter of the first key word unless a proper name; separated by semicolons

)

Abstract; appearance potential; archival tape; computer program; data base;

data base management; empirical molecular formula; GPSDC; ion energetics;

ionization ponentia]

18. AVAILABILITY ['J Uni imited

Q J For Official 15 istribuuon. Do Not Release to NTIS

J Order From Sup. of Doc., U.S. Government Printing Office Washington, D.C. 20402, SD Cat. No, C 13

Order From National Technical Information Service (NTIS)

Springfield, Virginia 22151

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(THIS REPORT)

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