Computer-aided chemistry - II. A spectral database management program for use with microcomputers

Abstract A novel, specialized database management program, Spectra Manager, which organizes, manipulates, and plots spectral data, is described. The program, which was developed as a precursor to a database management program that will be used when all the spectral data recorded in a laboratory are stored on a common archival device, was designed specifically to handle 2-dimensional data sets completely graphically on the IBM S9000 laboratory computer. The IBM S9000 computer, which is based on the Motorola 68000 microprocessor, was selected because (i) high level languages can readily address memory in excess of 1 M byte, (ii) the processor is fast, and (iii) the IBM S9000 has a high resolution, memory-mapped CRT. These features allow the program to provide the scientist with a data processing environment that treats large sets of individual spectra much like numbers are tabulated and manipulated, with simple, spreadsheet-like database management programs. The program, also offers the scientist the novel capability of rapidly scanning through multiple sets of spectral data. Program and data manipulation functions are interactively controlled through on-screen menus and software programmable keys. Run-time monitoring information is displayed in four distinct display windows. Spectral data are input using standard or user-defined formats, and then manipulated with typical spectral processing procedures including: baseline subtraction, digital filter smoothing using a fast Fourier transform, and compilation of spectral overlay plots. The processed data can be output to devices such as a printer, plotter, or disk file. The program monitors each session and stores in a disk file, or prints on a printer, a summary of program activity that can be used as an audit trail.