Computing/reporting integrator

The reports from the integrator consist of retention time and sample amount for each integrated peak. These are transmitted to a small computer. The integrator has the capacity to process up to 250 peaks in a run. However, because of the limited memory space of the computer, we had to decrease the number of peaks processed. Chromatographic runs with more than 150 peaks were reduced to 150 peaks by elimination of those with the smallest area. The reduced reports were then stored on tape. 

The Hamiltonian, Hea, which is called the Hartree-Fock-Roothan operator is a 1-electron operator whose application yields the energy of an electron moving in the average field of the other electrons and nuclei. In principle an SCF theory approach will lead to a well-defined expression for Hett for closed and open shell systems (188, 189), and with the aid of modern computers Hm integrals can be evaluated numerically even for transition metal complexes. This type of ab initio calculation has been reported for a reasonable number of organometallic complexes of first-row transition elements by Hillier, Veillard, and their co-workers (48, 49, 102, 103, 111-115 58, 68, 70, 187, 228, 229). 

The availability of relatively inexpensive microprocessors, just within the last few years, made possible the next level of automation the computing or reporting integrator. The first of... 

The reporting gas chromatograph consolidates all the functions of the gas chromatograph, strip chart recorder, computer automation, and computing and reporting integrator into one unit providing a powerful and cost effective solution in both routine and research applications. 

We are now working on further extensions and refinements of the computer programs integrating NMR and MS data. One promising possibility is the elimination of the uncertainty by 13C NMR between alpha to aromatic and junction carbon atoms by using values calculated by MS for the latter. Work in this area will be reported in further communications. 

The many approaches to the challenging timestep problem in biomolecular dynamics have achieved success with similar final schemes. However, the individual routes taken to produce these methods — via implicit integration, harmonic approximation, other separating frameworks, and/or force splitting into frequency classes — have been quite different. Each path has encountered different problems along the way which only increased our understanding of the numerical, computational, and accuracy issues involved. This contribution reported on our experiences in this quest. LN has its roots in LIN, which... 

The new coordinates (x) and accelerations (a) are computed at in tegral tim es an d the velocities (v) at half in tegral times. The tim e step At entered by the user is the time between evaluations of a, i.e., At= tj - tg. The temperatures reported at integral times are the averages of the values on either side, determined from and... 

The first dynamical simulation of a protein based on a detailed atomic model was reported in 1977. Since then, the uses of various theoretical and computational approaches have contributed tremendously to our understanding of complex biomolecular systems such as proteins, nucleic acids, and bilayer membranes. By providing detailed information on biomolecular systems that is often experimentally inaccessible, computational approaches based on detailed atomic models can help in the current efforts to understand the relationship of the strucmre of biomolecules to their function. For that reason, they are now considered to be an integrated and essential component of research in modern biology, biochemistry, and biophysics. 

Overall, the technical complexity of the Deans switch system is considerably greater than that of a mechanical switching valve and it is accepted that reliability and ease of use is reduced as the system complexity increases. For many compound types, however, the completely non-intrusive nature of the Deans method offers sufficient advantages to justify its application. However, the use of modern electronic pressure and flow controls integrated into the overall computer control of the chromatographic system does now make the operation of Deans switches significantly easier or more reliable than has been reported in its earlier applications. 

A general approach was developed by G.E.P. Box and G.M. Jenkins (S) which combines these various methods into an analysis which permits choice of the most appropriate model, checks the forecast precision, and allows for interpretation. The Box-Jenkins analysis is an autoregressive integrated moving average model (ARIMA). This approach, as implemented in the MINITAB computer program is one used for the analyses reported here. 

This paper describes work on equipment and instrumentation aimed at a computer-assisted lab-scale resin prep, facility. The approach has been to focus on hardware modules which could be developed and used incrementally on route to system integration. Thus, a primary split of process parameters was made into heat transfer and temperature control, and mass transfer and agitation. In the first of these the paper reports work on a range of temperature measurement, indicators and control units. On the mass transfer side most attention has been on liquid delivery systems with a little work on stirrer drives. Following a general analysis of different pump types the paper describes a programmable micro-computer multi-pump unit and gives results of its use. 

However, many of these tools, while enabling markedly faster and more detailed analysis than paper-based methods, still mimic static, one-by-one paperlike reports with no real-time auditing capability. Moreover, these COTS do not have integrated data analysis and automated data screening capabilities and are not optimized for systematic analyses. Furthermore, the ad hoc analyses that these COTS produce lack interactive, automatic auditing reproducible functions. Thus these tools are often used to produce the same dense, unwieldy paper tables of counts and percentages that were created manually before personal computers became ubiquitous. 

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