Results file

Direct instrument control (or the lack of it) was an important issue for the earlier version of CDS. The scheme of connecting the detector channels through A/Ds to CDS worked well in analytical laboratories across the pharmaceutical industry. The scheme provided enough flexibility so that the CDS could collect data from a variety of instruments, including GC, HPLC, IC, SFC, and CE. It was equally important that the CDS could be connected to instruments that were manufactured by different vendors. It was not uncommon to find a variety of instruments from different vendors in a global pharmaceutical research company. The disadvantage of this scheme was that the instrument metadata could not be linked to the result file of each sample analyzed. It could not be guaranteed that the proper instrument parameters were used in sample analysis. Another need came from the increased use of... 

The computer stores programs and data on two floppy disks, each with a capacity of about 500 kbytes. One of the floppy discs contains the operating system, the needed utility programs, and the programs for data collection and reduction. The other floppy disc contains all of the user s data and result files. 

Another area that has seen significant attention by CDS manufacturers is the ability for today s systems to interface more easily with other business systems. In the past, TIMS was the predominant system that was linked to the CDS. Most of the interfacing was file based, and usually required that the CDS send out a result file that could be read and parsed by the LIMS. It was also possible for the LIMS to send a sample list or sequence to the CDS. Most laboratories, however, were more concerned about moving sample result information from CDS to LIMS. 

Vahdated data are automatically written onto magnetic tape, whereas errors are ignored. At convenient times, which can be immediately, daily, weekly, or monthly, the data are loaded into the next available space in the appropriate record of the results file. 

Each thermogram was normalized on scan rate, the corresponding (scan-rate-normalized) buffer-buffer baseline was subtracted, and the differential heat capacity values were divided by the number of moles of protein or peptide in the sample, to yield ordinate values in terms of calories moF deg. The resulting files were then analyzed using the deconvolution software. 

To read the exported CSV result files of CellProfiler into KNIME, we first capture the path of all files with a List Files node. The list of paths is then connected to an Iterate List of Files node to load the data into a KNIME workflow. The barcode, plate row, and plate column metadata contained in the CSV files are used to associate a plate layout file (either a CSV file or a Microsoft Excel file) to an experimental condition for each line (lines representing either objects or images). This association can be carried out either with a Joiner or a dedicated Join Layout node developed by us. We have generated tables containing over 10 million lines and hundreds of columns. KNIME is able to carry out computations... 

The next step of data cleaning is to perform a replicate and pseudo replicate analysis of the experimental values. When replicate data are available, highly discrepant results can point to problems with the experimental data. When replicate results are not available, pseudo replicates are almost always present in the data. Often the same chemical structure exists more than once in the results file, where the different identifiers refer to different batches of the same material. Thus, a... 

One approach to verifying functionality is to simulate the netlist with the same set of stimulus as used during design model simulation, save the results in a results file and compare to see if the results are identical. This scenario is shown in Figure 5-2. 

To visualize and explore BEM results, the postprocessor BEMView has been developed [144, 145]. One functionality of BEMView is to visualize the BEM mesh, such that the user can check it before starting the simulation. With BEMView, the boundary conditions can be visualized as vectors and the screws can be animated. BEMView can be seen as a part of the demonstration scenario in Subsect. 1.2.2 and is further described in Subsect. 1.2.4. It reads the BEM simulation results file and provides a quick visualization of BEM results like particle streamlines already on a desktop computer. Another possibility for results visualization is the visualization within a Virtual Reality (VR) environment. 

It is also possible to download an archive storing all result files. 

Using Windows NT Explorer create in the directory C Teach the subdirectories Manuals and Results. Copy the corresponding pdf-files from the CD-ROM to the newly created directories. On the CD-ROM the manuals and the result file are stored in the directories NMR-Sim Manuals and NMR-Sim Results respectively. To open the pdf-files move the cursor onto the filename in the Explorer directory tree and double click with the left-hand mouse button. 

The spin system file should contain six molecule statements, each starting with the command molecule and concluding with the command endmol as shown in the result file. The approximate natural abundance of each isotopomer should be added to the same line as the molecule command. Start the simulation using the Go I Run Experiment command. In ID WIN-NMR process the FID using zero filling of Sl(r+i) 32k and an exponential window function with a LB value of 1.0 Hz. 

Load the configuration file st13cde.cfg (File I Experiment Setup I Load from file...) and replace the spin system file either with the file examS.ham previously created in Check it 4.1.1.3 or the file exam3p.ham delivered with the program. Load the pulse program ppexam/.seq from the Check it 4.1.2.8(c). Run a simulation (GolRun Spectrum) and process the FID with zero filling (Sl(r+i) = 32k) and an exponential window function (LB value of 2 Hz). Phase the spectrum as shown in the result file. 

The SF frequency value should be the same for both dimensions. If required the spectrum can be calibrated. The calculated spectrum should be the same as in the result file. 

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