Storage a n d Retrieval of Instrumental Analytical Data by Westcott C. Kenyon, Hercules Powder Company Research Center, Wilmington, Del. 19899
T N HECENT YEAES there has been an -*• enormous investment in research and development, especially in physical science and technology, resulting in a tremendous expansion of the volume of recorded knowledge. To save effort and time, therefore, it is only natural t h a t one should inquire w h a t machines can do to help him in his search for pertinent facts which are already recorded. Here machines m a y be denned as any mechanical aids, or even systems, which will speed the task. For the purposes of this discussion a distinction between information and data is desirable. Information includes data, but data are somewhat simpler to handle by m a chine methods. Information involves concepts and often abstract relationships between items of knowledge, whereas data can be considered as concrete descriptions of (usually) quantitative properties of matter or systems. Coding data into a "language" which a machine can use and recognize is much easier and poses fewer problems of ambiguity. This-report describes examples of the current activity in the field of data storage and retrieval which is of special interest to analytical chemists.
There has already been some general discussion of this subject; see papers by D y k e (10), by Pepper {19). A symposium on the subject was held at the Pittsburgh Conference in 1963 (11,14,23). A number of specific references will be cited later. Since instrumental methods of analytical chemistry are the most prolific producers of data, these fields will be those discussed in this report, especially absorption spectroscopy and x-ray diffraction. Traditionally, recorded information has been stored and retrieved from storage according to two m a jor plans: classification and indexing. Classification is arraying the items in a predetermined order or sets of groups. Indexing involves listing characteristics of the items in such fashion t h a t an item can be found by consulting the lists for pertinent characteristic after the specific requirement is defined. Most of the systems to be described can be considered indexing methods, although sometimes classification of the entire set into broad subgroups is a useful time saver. There are six major kinds of indexes of which the author is aware, which encompass the important activity in the field of d a t a storage and retrieval of interest to analyti-
Westcott C. Kenyon is a supervisor of instrumental analysis in the Analytical Division at the Research Center of Hercules Powder Company, Wilmington, Delaware. He has been associated with molecular spectroscopy as a tool for chemical analysis since 1943. He is a member of ACS, Society for Applied Spectroscopy, Coblentz Society, and ASTM Committee E-13 on Absorption Spectroscopy. Since May 1959, he has served as chairman of the Standard Data Subcommittee of E-13. Mr. Kenyon was born in West Lafayette, Indiana in 1912. He received his B.S. (1934) and M.S. (1935) degrees in chemical engineering from Purdue University. He was employed for one year with the Prest-O-Lite Storage Battery Co. in Indianapolis, after which he joined Hercules in 1936, and was appointed to his present position in 1943.
VOL. 3 5 , NO. 1 2, NOVEMBER 1963
·
27
A
REPORT FOR ANALYTICAL CHEMISTS
TETRAICOOETHYLENE
3.33
3.20
3.46
100
50
40
11-046
POTASSIUM OXALATE
2.92
2.46
2.32
100
60
60
1-0921
CZK2O4
POTASSIUM OXALATE MONO HYDRATE
2.45
3.0S
2.95
100
32
32
1-1139
C2Lij04
L I T H I U M OXALATE
2.64
4.49
2.75
100
33
33
1-1074
C2Mo04
MAGNESIUM OXALATE D I
4.90
3.20
2.02
100
50
27
1-0256
3.9
2.78
3.58
100
70
60
1-0160
4.S0
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4
HYORATC
C2MN04
MANGANESE ( H )
OXALATE
CJMN04
MANQANCSE (TJ)
OXALATE 01
C 2 N» 2 0 4
SOOIUM OXALATE
C2N|04
N I C K E L OXALATE D I
CJ04PB
LEAD OXALATE
HYDRATE
HYDRATE
ΤΙΝ(Π) OXALATE
C2O4SN
3.00
2.67
100
60
50
1-0283
2.61.
2.59
2.32
100
50
50
1-0992
4.72
3.90
2.96
100
20
20
1-0299
4.77
4.23
3.7e
100 100
86
1-0205
4.62
3.37
3.99
100
60
30
1-0313
C204SR
STRONTIUM OXALATE MONO HYDRATE
6.1
3.76
2.03
100
63
50
1-0145
C204ZH
Z I N C OXALATE D I
4.73
2.95
3.93
100
33
17
1-0295
W
HYDRATE
URANIUM OXALATE TRI HYDRATE URANYL OXALATE TRI HYDRATE
C#6" •C2Pe0 4
9.70
4.46
7.19
100
90
80
11-739
4.30
0.47
6.25
100
85
80
9-89
3.39
3.76
4.27
100
90
73
11-723
LEAD OXALATE
C3H3FE06
I R O N m FORMATE MONO HYDRATE
C3H3GDO6
G A O O L I N I U M FORMATE
6.2 .' 2.59
6.4
7.6
100
63
38
1-0139
3.22
3.00
100
90
80
3-0840
POTASSIUM ACAYLATE
10.3
3.23
3.49
100
11
9
POTASSIUM HYOROQEN MALONATE
7.32
2.68
3.X
100
73
45
9-667
CJHJNJOJ
CYANURIC A C I D
4.43
2.9S
3.36
100 100
80
3-0202
C3H3N0S2
RKODAN 1 NE
1.70
2.00
2.20
100
43
35
9-765
C 3 H 3 N*0 3
SODIUM PYRUVATE
11.0
5.30
2.74
100
28
19
8-687
C3H4N2
IMIDAZOLE
4.36
4.29
3.46
100
60
40
10-510
C3H4N2S
2-AMINOTHIAZOLE
3.63
4.79
4.24
100
72
72
8-623
c^Oa
ETHYLENE CARBONATE
3.11
2.99
4.39
100 100
80
8-768
*C3H 3 K0 2 C
3H3*°4
*C3VV>4
11-934
MALONIC A C I D
3.73
4.72
3.34
100
73
50
12-848
C^Ao^
SILVER
PROPIONATE
12.3
6.3
3.02
100
80
80
4-0082
C3H581O3
BISMUTH O X I D E PROPIONATE
13.1
3.44
3.03
100
80
80
9-835
C3H5QR02
SETA QROMOPROPIONIC A C I D
4.13
3.83
3.27
lOOalOOelOOB
4-0363
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Properties of S&S Collodion Bags Collodion bags retain proteins of a molecular weight of approximately 70,000 to 100,000. Each bag is about 8 cm in height with a maximum open end w i d t h of 1.5 c m . Capacity is 8 ml. The bag tapers to the closed end where albumen is concentrated. Filtration rate is 6-9 ml of distilled water per. hour. Bags may be reused as m a n y as 5 t i m e s , if c a r e f u l l y cleaned and kept in moist c o n d i t i o n .
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REPORT FOR ANALYTICAL CHEMISTS on the card. This collection is now out of print. (C) D o c u m e n t a t i o n of Molecular Spectroscopy ( D M S ) . This collec tion of infrared spectra is issued by B u t t e r w o r t h , Inc., a British p u b lisher, and a G e r m a n edition is p u b lished simultaneously by Verlag Chemie, G e r m a n y (7). There are two t y p e s of card, a literature card and a spectrum card. Edge-notch codes are provided for both cards. Literature cards are coded for au thor and broad general classes of subject matter. Spectral cards are coded for certain wavenumber in tervals and for certain chemical structural groups (see Figure 7 ) . Advantages of edge-notched cards are: At least some of the data are on the card. Updating or adding new items is easy. Cards are readily reproduced, so cost is low when m a n y copies are sold. For small collections of items, there is r e a d y access a t the user's desk, with nothing more t h a n a sorting needle required. D i s a d v a n t a g e s a r e : Mechanical handling is difficult or cumbersome for more t h a n a few hundred cards. I t is possible to presort if one can predict on w h a t basis the first ques tion will be asked. There is only a limited amount of coding space available. New characteristics cannot be added without redesign ing and reissuing the entire deck.
notching the hole. There m a y be more t h a n one row of holes to be notched. T h e cards notched for the sought characteristic in common will drop out of a pack of such cards when a needle or rod is inserted through the hole representing t h a t characteristic. Since only the bor der of the cards is used for the searching mechanism, the center portion m a y be used to record much of the original d a t a in t a b u l a r or graphic form. Examples of edge-notched cards are : (A) T h e M a t t h e w s index of x-ray diffraction patterns on edgenotched cards (15) t r a d e m a r k e d K e y s o r t b y R o y a l McBee Corp., P o r t Chester, Ν . Υ. These cards as purchased have the d a t a printed on t h e m b u t are not notched: in structions for notching are fur nished to the user (see Figure 5 ) . There is a code for finding the three strongest lines according to the H a n a w a l t system and also for the elements and chemical composition of the compound. (B) T h e N a t i o n a l Research Coun cil—National B u r e a u of S t a n d a r d s Collection of Infrared Spectra of about 2500 compounds was issued on edge-notched cards (17) (see Figure 6 ) . Spectral b a n d position and certain chemical structural groups are coded. T h e complete spectrum and other d a t a are shown
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