Abstract: For conversion of spectral information of an FTIR spectrometric instrument for comparison with that of a dispersion instrument, a first standard function is selected for spectral line shape for the first instrument, and a second standard function for line shape is selected for the second instrument. A conversion factor is computed for converting the first standard function to the second standard function. In ordinary operations, first spectral information is obtained with the first instrument for a first sample, and second spectral information is obtained with the second instrument for a second sample. The conversion factor is applied to the first spectral information to effect converted information, and the converted information is compared with the second spectral information. Such conversion also is applied between chromatographic instruments.

Abstract: Standardization is achieved for FTIR spectrometric instruments that effect an intrinsic distortion in spectral information, the distortion being associated with an aperture size. An idealized function of spectral line shape is specified. With a small calibration aperture, spectral data is obtained for a basic sample having known "true" spectral data, and standard spectral data also is obtained for a standard sample. With a larger, normal sized aperture, standard spectral data is obtained again for the calibration sample. A transformation factor, that is a function of this data and the standardized function, is applied to spectral data for test samples to effect standardized information. In another embodiment, the standard sample has known true spectral data, and the basic sample is omitted. In either case, the transformation factor is applied to the sample data in logarithm form, the antilogarithm of the result effects the standardized information.

Abstract: A spectrometric instrument includes a detector with detecting subarrays on small portions of the surface. Spectral data are acquired for selected subarrays at a first time for a drift standard, and compared to a zero position to obtain first offset data. Data are acquired similarly at a second time to obtain second offset data. The offset data are utilized to obtain a spectral shift for any subarray position at any selected time. The shift is applied to a matrix model used for converting test data to compositional information. Archive data for the model is obtained in the foregoing manner, using slit scanning in the instrument to achieve sub-increments smaller than the detector pixel size, with a procedure to assure that there is an integral number of scanning steps across one pixel. The drift standard may be chemical analytes, or an optical interference element producing fringes related to spectral positions in each subarray.

Abstract: A method for calibrating two-dimensional responses measured on multiple instruments or on a single instrument under different operating conditions. The method calculates two separate banded diagonal transformation matrices using the responses of a common standard sample to simultaneously correct for the response channel shift and intensity variations in both dimensions or orders. The two transformational matrices are estimated from a set of simultaneous non-linear equations via the Gauss-Newton method. The effects of noise and transformation matrix bandwidth on the standardization performance were studied through computer simulation. From computer simulation and experimental data, it was found that the design of the standard sample is crucial for the parameter estimations and response standardization.

Abstract: A method and apparatus are provided for correction of spectra for stray radiation in a spectrometric instrument, involving a sequence of steps as follows. Spectral patterns are obtained with the instrument initially for monochromatic radiation at a plurality of selected calibration wavelengths. By computer program, the peak profile at the calibration wavelength in each pattern is replaced with a substitute based on the remaining pattern. The resulting data are interpolated to effect values denoted "stray proportions" for the ordered wavelengths of the instrument. Spectral data at each ordered wavelength are obtained with the instrument for a sample, and multiplied in the computer program by stray proportions for corresponding wavelengths to effect further sets of values denoted "stray portions" that are identified to the ordered wavelengths. Each set is identified to one of the wavelength increments of the instrument across the spectral range.