Software, spectrometer applications

Efficient application of XRFA is impossible without use of specialized software. By means of this type of programs in XRFA is realized not only the analysis itself, but also the design of new methods and optimization of spectrometers. 

Equipment technology and processing software for FTIR are very robust and provide a high degree of reliability. Concerns arise for only the most demanding applications. For quantitative work on an isolated feature in the spectrum, the rule of thumb is that the spectrometer resolution be one-tenth the width of the band. FTIR instruments routinely meet that requirement for solids. 

Modern NMR software covers all facets of MR applications and assists the laboratory staff and the research groups not only in the standard procedures of scan preparation, data acquisition, reconstruction and analysis, but also offers an appropriate development environment for user defined measurement methods and data analysis algorithms and provides easy-to-use tools for data management, documentation, export and archiving. The software allows the user to run complex NMR machines in a routine manner and to integrate the spectrometer into the laboratory infrastructure [7]. 

Research users need full access to the functional elements of the spectrometer system and require the most efficient and flexible tools for MR sequence and application development. If the measurement methods delivered with the software do not adequately address the specific investigational requirements of a research team, modem NMR software is an open architecture for implementing new and more sophisticated functionality, with full direct access to all hardware controlling parameters. After evaluation, the new functionality can be developed with the help of toolbox functions that allow rapid prototyping and final builds, to enable the new sequence to be executed by non-experienced personnel and then used in routine applications. These toolboxes provide application oriented definitions and connect to standard mechanisms and routine interfaces, such as the geometry editor, configuration parameters or spectrometer adjustments. 

XRF nowadays provides accurate concentration data at major and low trace levels for nearly all the elements in a wide variety of materials. Hardware and software advances enable on-line application of the fundamental approach in either classical or influence coefficient algorithms for the correction of absorption and enhancement effects. Vendors software packages, such as QuantAS (ARL), SSQ (Siemens), X40, IQ+ and SuperQ (Philips), are precalibrated analytical programs, allowing semiquantitative to quantitative analysis for elements in any type of (unknown) material measured on a specific X-ray spectrometer without standards or specific calibrations. The basis is the fundamental parameter method for calculation of correction coefficients for matrix elements (inter-element influences) from fundamental physical values such as absorption and secondary fluorescence. UniQuant (ODS) calibrates instrumental sensitivity factors (k values) for 79 elements with a set of standards of the pure element. In this approach to inter-element effects, it is not necessary to determine a calibration curve for each element in a matrix. Calibration of k values with pure standards may still lead to systematic errors for unknown polymer samples. UniQuant provides semiquantitative XRF analysis [242]. 

Fluorescence spectrometers are equivalent in their performance to singlebeam UV-visible spectrometers in that the spectra they produce are affected by solvent background and the optical characteristics of the instrument. These effects can be overcome by using software built into the Perkin-Elmer LS-5B instrument or by using application software for use with the Perkin-Elmer models 3700 and 7700 computers. 

Actually, a console to be used with an FFC NMR relaxometer does not differ much from any conventional general-purpose NMR console. With the exception of the relatively simple interfaces controlling the magnet power supply and thus the field, all other hardware units are mostly the same as in any sufficiently versatile NMR spectrometer or relaxometer (what does differ quite a lot, of course, is the application software). 

For the most recent LC-MS on the market, an automatic procedure is included in the software package to tune and calibrate in the ESI mode. However, older instruments and/or very specific applications still require manual or semiautomatic procedures to optimize the parameters that affect ion detection. In an LC-MS instrument, the mass spectrometer is tuned and calibrated in three steps (1) ion source and transmission optimization, (2) MS calibration, and (3) fine tuning (detection maximization of one or more particular ions). 

The popularity of high resolution NMR is still unbroken and is based on its excellent information content with respect to molecular structures. New experimental techniques have opened new areas of application and improvements in spectrometer hard- and software not only fascilitate daily work of spectroscopists but bring NMR closer to the non-experienced user. 

Direct on-line coupling of an NMR spectrometer as a detector for chromatographic separation, analogous to the use of MS for such applications, has required the development of technical features such as flow-probe hardware, efficient NMR solvent suppression pulse sequences and new software. 

Selected topics in Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry instrumentation are discussed in depth, and numerous analytical application examples are given. In particular, optimization ofthe single-cell FTMS design and some of its analytical applications, like pulsed-valve Cl and CID, static SIMS, and ion clustering reactions are described. Magnet requirements and the software used in advanced FTICR mass spectrometers are considered. Implementation and advantages of an external differentially-pumped ion source for LD, GC/MS, liquid SIMS, FAB and LC/MS are discussed in detail, and an attempt is made to anticipate future developments in FTMS instrumentation. 

Spectral Manipulation Techniques. Many sophisticated software packages are now available for the manipulation of digitized spectra with both dedicated spectrometer minicomputers, as well as larger main - frame machines. Application of various mathematical techniques to FT-IR spectra is usually driven by the large widths of many bands of interest. Fourier self - deconvolution of bands, sometimes referred to as "resolution enhancement", has been found to be a valuable aid in the determination of peak location, at the expense of exact peak shape, in FT-IR spectra. This technique involves the application of a suitable apodization weighting function to the cosine Fourier transform of an absorption spectrum, and then recomputing the "deconvolved" spectrum, in which the widths of the individual bands are now narrowed to an extent which depends on the nature of the apodization function applied. Such manipulation does not truly change the "resolution" of the spectrum, which is a consequence of instrumental parameters, but can provide improved visual presentations of the spectra for study. 

From the numerous and partly new functional principles as discussed in previous sections the number and complexity of the peripheral components needed to operate the PIMMS can be estimated. Besides the PIMMS-chip itself and the environment providing an appropriate vacuum the electronic hardware is another very important parameter, which determines the cost and size of the device. As the many subsystems of the spectrometer and their interactions are not standard, in many respects completely new electronic has to be generated to drive the system and read and evaluate the measurements, respectively. To allow real-time applications, such as online control, several hardware components have to work independently from a central controller, which is another challenge for the firmware and software implementation. This section presents an overview on present state of the hardware, firmware, and software infrastructure for the PIMMS and will outline the further steps for industrialization. 

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