Process user-defined routine

Modem pRS systems are accompanied with powerful spectral acquisition and analysis software, which enables the creation of ID (cross section), 2D, and 3D maps of various features from the ID, 2D, or 3D array of spatially resolved Raman spectra. Various features that can be routinely mapped include intensity variations of specific peaks (by plotting the user-defined peak intensity or integrated area under the peak), intensity ratio of two different bands, peak position (by user-defined peak fitting routines such as Gaussian, Lorentzian), and peak widths. The obtained images can be further processed to highlight the spatial variations of the acquired spectra. For example. Boolean maps, which present a binary... 

The fbevalQ function reverses this process by extracting out the sets flie initial values of the functions and derivatives on lines 15 and 16 from the single array of input values as well as saving the left boundary values and derivatives in the uL[] and upL[] arrays. The initial value differential equation solver odeivQ is then called with the proper argument arrays on line 17 to solve the differential equation as an initial value problem. The reader is referred to the previous chapter for a discussion of this function which normally returns a set of solution values. However, in this case, the only important values as far as the nsolvQ routine is concerned are the solution values and derivatives at the last spatial point which are returned by the odeivQ function in the u[] and up[] arrays. These are the right hand boundary values computed by the differential equation solver. The two sets of solution values are then passed to the user defined boundary value function on line 18 in order to evaluate the error values between the actual values and the specified values of the boundary conditions. These errors are returned from the user supplied fboundQ function in the beqs[] array which is in turn passed back to the nsolvQ function so the initial values can be appropriately updated. 

Operational qualification, or acceptance testing, is the process of demonstrating that the whole instmment or its modules will function according to its operational specification, in the selected environment, according to previously defined functional and performance specifications ( acceptance criteria ). This procedure can be performed to the extent of the self-diagnostics routine test or to a more detailed procedure regarding flow-rate, injector precision, or wavelength accuracy. It can be carried out by the user or the vendor on behalf of the user. 

Spectrum interpretation is a two-track procedure (INTERPRET, Figure 9). On one track, the molecular formula and the collective spectral properties of the unknown are processed by PRUNE to give rise to the ACF shortlist, a subset of the exhaustive set of the uniformly sized, explicitly defined basic units of structure. PRUNE is modular in nature and tests each ACF in the exhaustive list for compatibility with the molecular formula and the observed spectral data. 2D NMR data, if entered, are also used in pruning. PRUNE also includes a self-consistency routine to eliminate structural contradictions among the ACFs of the shortlist. Since PRUNE is biased to retain an invalid ACF rather than risk deleting a valid ACF, it is common for an ACF shortlist to contain more invalid than valid fragments (see Section 4.3). The ACF shortlist can, but need not, be edited by the user. 

---