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PUBLICATIONS A11ID5 SME51I

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NATL INST OF STANDARDS & TECH R.I.C.

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/Computer software for the acquisition a QC100 .U5753 N0.1224 1986 V198 C.1 NBS-P

NBS Technical Note 1224

Computer Software for the

Acquisition and Treatment of

Calorimetric Data

Steckler, Goldberg, Tewari, and Buckley

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NBS

RESEARCH

CENTW

' /'•'t NBS Technical Note 1224

Computer Software for the

Acquisition and Treatment of

Calorimetric Data

D. K. Steckler, R. N. Goldberg, Y. B. Tewari, and T. J. Buckley

Chemical Thermodynamics

Division National Bureau of Standards

Gaithersburg, MD 20899

May 1986

*«"»EAU Of *

U.S. Dqiartmoit of ConuiKrce

Malcolm Baldrige, Secretary National Bureau of Standards

Ernest Ambler, Director
National Bureau of Standards U.S. Government Printing Office For sale by the Superintendent

Technical Note 1224 Washington: 1986 of Documents,

Natl. Bur. Stand. (U.S.), U.S. Government Printing Office, Tech. Note 1224 Washington, DC 20402

41 pages (May 1986)

CODEN: NBTNAE
Abstract

The computer software used for the acquisition and treatment of data from

both heat-conduction microcalorimeters and an isoperibol solution calorimeter

is described. For each program contained in this Technical Note there is documentation given which includes a listing of the program, comments, and an example of its use. The hardware used in the data acquisition is briefly

described.

Keywords: chemical thermodynamics; computer software; data acquisition;

enthalpy; heat-conduction microcalorimetry; isoperibol solution calorimetry;

kinetics.

Ill

1. Introduction

The purpose of this Technical Note is to document the computer codes used

for the acquisition and treatment of the data from both heat-conduction

microcalorimeters and an isoperibol solution calorimeter. The descriptions of

these calorimeters and the procedures used in their operation are contained in

references [1,2]. Therefore, only a brief description of the hardware will be

given herein.

Schematic diagrams showing the arrangements of the measuring apparatus is shown in figures 1 and 2. Note that, for the microcalorimeters, voltage is measured as a function of time for three separate calorimeters, while for the

solution calorimeter, frequency is measured as a function of time. The

microcomputer is an Apple He with two floppy disk drives, a dot matrix

printer, a color video monitor, and several cards. The cards in the

microcomputer are: (l) clock, parallel, and serial interfaces, (2) an IEEE-488

communications bus controller [3], (3) 128 kbyte RAM memory, (4) 80 column

display, and (5) a Z-80 microprocessor. All data recording electronics are IEEE-488 bus instruments. They are a digital voltmeter (Hewlett Packard

3456A), a digital counter (Hewlett Packard 5334A), and a scanner/ data

acquisition/ control unit (Hewlett Packard 3457A).

For each program we have included a short description of its purpose, a

listing with comments, and an example of its use. The programs written for

data acquisition ("MCAL", "SOLNE", and "SOLNF") are written in Applesoft BASIC

[4,5] and use the IEEE Bus command language [3].

Certain commercial materials and apparatus are identified in this

paper to specify adequately the experimental procedures. Such

identification does not imply recommendation or endorsement by the

National Bureau of Standards.
At the conclusion of an experiment, the voltages are written on a floppy disk using the Disk Operating System [4] on the Apple He.

These data are then transferred to a CP/M disk using the utility

program "APDOS" [6]. To save space on disks and to speed-up

calculations, this ASCII data is then converted to a binary data file

using the program "ASCBIN", a listing of which is given in this

Technical Note. This program and the remainder of the calculations are done using GBASIC in the CP/M operating system [6,7]. In the examples,

commands entered by the user have been underlined. Schematic overviews

of the computational procedures are shown in figures 3 and 4.

Readers interested in obtaining computer readable copies of these programs

should contact the authors.

1
References

[1] Steckler, D. K.; R. N. Goldberg; Y. B. Tewari; and T. J. Buckley,

"High Precision Microcalorimetry: Apparatus, Procedures, and

Biochemical Applications", J. Res. Nat. Bur. Stand., in press.

[2] Brunetti, A. P.; E. J. Prosen, and R. N. Goldberg, J. Res. Nat.

Bur. Stand. 77A: 599 (1973).

[3] "Apple n IEEE-488 Interface User's Guide", Cupertino, CA: Apple

Computer, Inc. (1981).

[4] "The DOS Manual: Apple II Disk Operating System", Cupertino, CA: Apple

Computer, Inc. (1981).

[5] "Applesoft II Basic Programming Refernce Manual", Cupertino, CA:

Apple Computer, Inc. (1978).

[6] "Microsoft Softcard System for Apple II", Bellevue, WA: Microsoft Corp. (1982).

[7] Hogan, T., "Osborne CP/M User Guide", Berkeley, CA: Osborne/McGraw Hill (1982).

[8] Calvet, E., and H. Prat, "Recent Progress in Microcalorimetry",

edited and translated from the French by H. A. Skinner, New York: The

MacMillan Company (1963).
Calorimeter A Amplifier ^

Scanner/

controller

Digital

Calorimeter B Amplifier — voltmeter

Calorimeter C Amplifier ' IFFE Bus

Data

Microcomputer Floppy

y

disk

1. Schematic of data acquisition system for microcalorimeters.
Isoperibol solution

calorimeter

Counter Scanner/

controller

IEEE Bus

Data

Microcomputer z> r loppy

2. Schematic of data acquisition system for isoperibol solution calorimeter.
MCAL

ASCn data on

Applesoft disk

APDOS and

ASCBIN

AREA

Binary data on CP/M diskDEFLCT

CURSPLT

Visual display of data DECON

Area under

microcalorimetric curve

Deflection from

baseline

Deconvolution

of experimental

data

3. Schematic of computational procedure by which microcalorimetric data is acquired (program "MCAL") and then treated. Auxiliary programs are "TEMP'

for calculation of temperature and "ELCTRC" for treating the results

of electrical calibrations.
SOLNF

SOLNE

ASCII data on

Applesoft disk

APDOS ASCII data on CP/M disk

^

TEMPQTZ

Calculation of

corrected temperature

rise

4. Schematic of computational procedure by which data is acquired from an

isoperibol solution calorimeter and then treated.
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37
NBS-n4A IREV. 2-8C) U.S. DEPT. OF COMM. BIBLIOGRAPHIC DATA

SHEET (See instructions)

1, PUBLICATION OR

REPORT NO. NBS/TN-1224

2. Performing Organ. Report NoJ 3. Publication Date

May 1986

4. TITLE AND SUBTITLE

Computer Software for the Acquisition and Treatment of Calorimetric Data

5. AUTHOR(S)

D.K. Steckler, R.N. Goldberg, Y.B. Tewari , and T.J. Buckley

6. PERFORMING ORGANIZATION (If joint or other than NBS. see instructions)

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

GAITHERSBURG, MD 20899

7. Contract/Grant No.

8. Type of Report & Period Covered

Final

9. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street. City, State. ZIP)

Same as item 6.

10. SUPPLEMENTARY NOTES

~' Document describes a computer program; SF-185, FlPS Software Summary, is attached.

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

bi bliography or literature survey, mention it here)

The computer software used for the acquisition and treatment of data from

both heat-conduction microcalorimeters and an isoperibol solution calorimeter

is described. For each program contained in this Technical Note there is

documentation given which includes a listing of the program, comments, and an example of its use. The hardware used in the data acquisition is briefly

described.

12. KEY WORDS (Six to twelve entries; alphabetical order; capital! ze only proper names; and separate key words by semicolons)

chemical thermodynamics; computer software; data acquisition; enthalpy;

heat-conduction microcalorimetry ; isoperibol solution calorimetry; kinetics.

13. AVAILABILITY

|5§ Unlimited

Qj Po'' Official Distribution. Do Not Release to NTIS

'y~i Order From Superintendent of Documents, U.S. Government Printing Office, Washington, D.C.

'^ ' 20402.

^ ] Order From National Technical Information Service (NTIS), Springfield. VA. 22161

14. NO. OF

PRINTED PAGES

41

15. Price

USCOMM-DC 6043-P80

•U.S. Covcrnmcnt Printing Office; 1986 - 491-070 (40087


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