Analysis FORTRAN

Dr. Coker has authored Fortran Programs for Chemical Process Design, Analysis and Simulation, and written a topie seetion in the Encyclopedia of Chemical Processing and Design (Vol. 61). He has direeted and eondueted short eourses for Proeter Gamble in the U.K., Saudi Basie Industries Corporation (SABIC) and Saudi Arameo Shell Refinery Company (SASREE) in Saudi Arabia. His artieles have been published in several international journals. 

The Internet has become a wonderful source of (sometimes free) software for numerical analysis. Browse through it, and you will soon see that Fortran remains the programming language for serious numerical computation. One excellent book that is currently available without charge is... 

Various application examples have been constructed by the authors. Some Fortran source codes on combinatorial analysis, product of an arbitrary number of matrices and determinant evaluation in a parallel transputer environment [7] have been tested and encouraging results obtained. 

An Instron Tensile Tester Model TM was Interfaced to a micro-computer for data collection and transmission to a minicomputer. A FORTRAN program was developed to allow data analysis by the minicomputer. The program generates stress-strain curves from the raw data, calculates physical parameters, and produces reports and plots. 

The ellipsometer used in this study is described elsewhere(3). It consists of a Xenon light source, a monochromator, a polarizer, a sample holder, a rotating analyzer and a photomultiplier detector (Figure 1). An electrochemical cell with two windows is mounted at the center. The windows, being 120° apart, provide a 60° angle of incidence for the ellipsometer. A copper substrate and a platinum electrode function as anode and cathode respectively. Both are connected to a DC power supply. The system is automated with a personal computer to collect all experimental data during the deposition. Data analysis is carried out by a Fortran program run on a personal computer. 

The FORTRAN program ARTHUR (Harper et al. 1977)—running on main frame computers at this time—comprised all basic procedures of multivariate data analysis and made these methods available to many chemists in the late 1970s. 

Kee, R. J., Rupley, F. M., and Miller, J. A., CHEMKIN-II A FORTRAN Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics, Sandia National Laboratories, Livermore, CA, Sandia Report SAWD89-8009, 1989. 

SURFTHERM Coltrin, M. E. and Moffat, H. K. Sandia National Laboratories. SURFTHERM is a Fortran program (surftherm.f) that is used in combination with CHEMKIN (and SURFACE CHEMKIN) to aid in the development and analysis of chemical mechanisms by presenting in tabular form detailed information about the temperature and pressure dependence of chemical reaction rate constants and their reverse rate constants, reaction equilibrium constants, reaction thermochemistry, chemical species thermochemistry, and transport properties. 

CHEMKIN REAL-GAS A Fortran Package for Analysis of Thermodynamic Properties and Chemical Kinetics in Nonideal Systems, Schmitt, R. G., Butler, P. B. and French, N. B. The University of Iowa, Iowa City, IA. Report UIME PBB 93-006,1993. A Fortran program (rglib.f and rgin-terp.f) used in connection with CHEMKIN-II that incorporates several real-gas equations of state into kinetic and thermodynamic calculations. The real-gas equations of state provided include the van der Waals, Redlich-Kwong, Soave, Peng-Robinson, Becker-Kistiakowsky-Wilson, and Nobel-Abel. 

The SIMCA software is available in two forms, both developed by Wold (2 5, 31) 1) an interactive, Fortran version which runs on Control Data Corporation (CDC) machines, and 2) an interactive version, SIMCA-3B. Additional information on these programs is contained in Appendix I. Only the SIMCA-3B version contains the CPLS-2 program used for PLS analysis. 

The Fortran version used in this study was located at the Computer Center at the University of Illinois at Champaign/Urbana. The Fortran version is useful for analysis of very large data sets, i.e. 400 x 70 matrices. The SIMCA-3B version for microcomputer systems is interactive, menu driven, and is applicable to intermediate sized data sets and runs under CPM or MS-DOS. In this study, the SIMCA-3B program—CPLS-2, was used to obtain the results in the PLS examples discussed. 

The current protot3rpe system includes three Expert modules, the IR Expert, the STIRS Expert, and the Human. All modules are written in Lisp. The IR Expert is a rule-based infrared interpreter which we have developed. The STIRS Expert is an interface to the STIRS program, a pattern-matching mass spectrum interpreter developed by McLafferty and coworkers at Cornell University, which is written in Fortran. () ) The interface translates the output of STIRS into a form palatable to our program, and handles the message-passing protocol required by the Controller. The Human module controls communication with the user. It allows user-supplied elemental or substructure information to influence the course of the analysis. The power of... 

General. We have studied the characterization of multicomponent materials by combining modem analytical instrumentation with a commercially available AI expert system development tool. Information generated from selected analytical databases may be accessed using TIMM, ( The Intelligent Machine Model, ) available from General Research Corp., McLean, VA. This Fortran expert system shell has enabled development of EXMAT, a heuristically-1inked network of expert systems for materials analysis. 

Kee, R. J., P. M. Rupley, and J. A. Miller. 1991. Chemkin-II A FORTRAN chemical kinetics package for the analysis of gas-phase chemical kinetics. Livermore, CA Sandia National Laboratories Report, SAND89-8009. 

Kee RJ, Rupley FM, Meeks LM, Miller JA. A fortran chemical kinetics package for the analysis of gas-phase chemical kinetics. Livermore (CA) Sandia National Laboratories 1996 [SAND96-8216]. Kee RJ, Rupley FM, Miller JA, Coltrin ME, Grcar JF, Meeks E, Moffat HK, Lutz AE, Dixon-Lewis G, Smooke MD, Warnatz J, Evans GH, Larson RS, Mitchell RE, Petzold LR, Reynolds WC, Caracotsios M, Stewart WE, Glarborg P. CHEMKIN Collection, Release 3.5. San Diego (CA) Reaction Design, Inc. 1999. 

In addition, a BASIC program reformats the report into a form which is directly sent to the submitter (Figure 2). FORTRAN programs can also be used to reformat the data or perform other post-run analysis of the data, such as (a) column resolution checks, and (b) secondary standard analysis. 

Hill, M. O. DEC ORAN A A FORTRAN Program for Detrended Correspondence Analysis and Reciprocal Averaging Section of Ecology and Systematics, Cornell University Ithaca, NY, 1979. 

Application of Helfand s theory has been limited due to the necessity for numerical analysis (although FORTRAN code to facilitate calculations is provided by Helfand and Wasserman (1982) ).This problem was circumvented with the introduction of the seminal analytical SSL theory by Semenov (1985). 

Ondrick, C. W. Srivastava, G. S. "C0RFAN - Fortran IV Computer Program for Correlation, Factor Analysis and Varimax Rotation University of Kansas, 1970 Computer Contribution 42 92 pp. 

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