Describes a PASCAL computer program which provides interactive analysis and display of high-resolution nuclear magnetic resonance (NMR) spectra from spin one-half nuclei using a hard-copy or monitor. Includes general and theoretical program descriptions, program capability, and examples of its use. (Source for program/documentation is included.)…

The RKR method for determining accurate potential energy curves is described. Advantages of using the method (compared to Morse procedure) and a TRS-80 computer program which calculates the classical turning points by an RKR method are also described. The computer program is available from the author upon request. (Author/JN)

Describes interactive, computer-graphics program emulating behavior of high resolution, ultraviolet-visible analog recording spectrophotometer. Graphics terminal behaves as recording absorption spectrophotometer. Objective of the emulation is study of optimization of the instrument to yield accurate absorption spectra, including…

Highlights a symposium on analytical applications of nuclear magnetic resonance spectroscopy (NMR), discussing pulse Fourier transformation technique, two-dimensional NMR, solid state NMR, and multinuclear NMR. Includes description of ORACLE, an NMR data processing system at Syracuse University using real-time color graphics, and algorithms for…

Describes the application of a computer program designed to produce a formula determination simultaneously accounting for both elemental composition and probable isotopic species for a measured ion mass. (SLH)

Provides sample output and describes a program for programmable calculators that determines the molecular parameters of any type of diatomic molecule. (CS)

A Fortran IV program is described which calculates relative peak intensities of any molecular or fragment ion and displays them graphically as a bar graph resembling a mass spectrum. Documentation, including listing, sample usage, and sample execution is available free of charge. (Author/JN)

A PASCAL graphics and instrument interface program for a Z80/S-100 based microcomputer was developed. The computer interfaces to a stopped-flow spectrophotometer replacing a storage oscilloscope and polaroid camera. Applications of this system are discussed, indicating that graphics and analog-to-digital boards have transformed the computer into…

Highlighted are characteristics of programs written for a pocket-sized programmable calculator to analyze mass spectra data (such as displaying high resolution masses for formulas, predicting whether formulas are stable molecules or molecular ions, determining formulas by isotopic abundance measurement) in a laboratory or classroom. (CS)

Describes development of microcomputer-controlled gamma scintillation spectrometer and chromatographic data analyzer, including design and construction of interface electronics and production of software. Includes diagrams of electric circuits and project evaluation indicating that both instruments functioned as intended. (JN)

Describes a computer program which generates formalized PMR spectra for video display. The program includes eight problems and is written in BASIC. (SK)

Thirteen computer/calculator programs (available from authors) are described. These include: representation of molecules as 3-D models; animated 3-D graphical display of line drawings of molecules; principles of Fourier-transform nuclear magnetic resonance; tutorial program for pH calculation; balancing chemical reactions using a hand-held…