Search Program

The data should be disposed hierarchically in a series of steps, which is proposed in Table 4-10. 

At first, a search should be undertaken for all substances, for which the corrected A of the maximum lies in a range of 5 nm around the A (max) of the unknown sample. After that, the steps in Table 4-8 must be followed. By process of elimination, the number of possible candidates decreases to a few. Then the most probable spectra are compared with the unknown spectrum point by point on the video display computing the least-square error of the fourth derivative, or more simply, by the partitive method (Sec. 4.6.2), taking into account the deviations caused by the noise. 

In the program given above, only third and fourth derivatives were used because most common modern photometers are now fitted out with devices up to this order. Moreover, in practice the bulk of the problems can be solved with such equipment. 

As a rule, for the long-term storage of spectra forming a data base, generally floppy disks, recording tapes, or Winchester drives are used [16, 20, 34], in order to provide the fastest possible data activation. 

---

Altschul S F, T L Madden, A A Schaffer, J Zhang, Z Zhang, W Miller and D J Lipman 1997. Gapped BLAST and PSI-BLAST A New Generation of Protein Database Search Programs. Nucleic Acids Research 25 3389-3402. 

H-J 1998. Prediction of Binding Constants of Protein Ligands A Fast Method for the aritisation of Hits Obtained from De Novo Design or 3D Database Search Programs. Journal of nputer-Aided Molecular Design 12 309-323. 

CS4JSI/SND. The Canadian Scientific Numeric Database Service (CAN/ SND) is provided by the Canada Institute for Scientific and Technical Information (ClSTl), a division of the National Research Council of Canada. It contains 140,000 ir spectra of 96,000 compounds. Entries consist of peak locations and some intensities. This system is searchable on-line using the SPIR (Search Program for Infrared Spectra) (85). Table 9 summarizes the available databases in the area of spectra. 

Keith P. Johnston/ Ph.D./ P.E./ Profe.s.sor of Chemical Engineering, University of Texas (Austin) Member, American In stitute of Chemical Engineers, American Chemical Society, Univ. of Texas Separations Re.search Program. (Supercritical Fluid Separation Proce.s.se.s)... 

When automated searches are implemented, the LEED I-V calculation and the R factor comparison are called by the master search program either as subroutines or as separate programs through the operating system. The LEED I-V calculations are... 

As already stated above, the database has been developed using ISIS software. The program operation is very simple, and about 30 min to learn the particular commands of this structure-searching program. ISIS provides both storage and retrieval of chemical structures. It is also possible to store text and numeric data into database entries. Because molecular structures are searchable in many ways, ISIS software is an excellent tool for exploiting data, and not simply archiving it. 

Solvents and their impurities represent a wide class of compound types therefore, a discussion of common mass spectral features is meaningless. However, most of the mass spectra are listed in computer library search programs and The Eight Peak Index. ... 

Altschul SF, Madden TL, Schaffer AA, Zhang J, Zhang Z, Miller W, Lipman DJ, Gapped BLAST and PSI-BLAST a new generation of protein database search programs. Nucleic Acids Res 1997 25 3389-402. 

This approach demonstrates that use of only a part of this procedure will represent a step forward over the trial-and-error method of formula and process modification. It is not always necessary to carry these studies to completion. For example, once the designed experimentation has been completed, one might be able to accomplish the task simply by analyzing the graphs therefore, further mathematical treatment or search programs will not be necessary. Some of the examples in the following section illustrate this fact. 

SPTR is distributed in three files sprot.dat.Z, trembl.dat.Z, and trembl new.dat.Z. These files are, as indicated by their Z extension, Unix compress format files, which, when decompressed, produce ASCII files in SWISS-PROT format. Three others files are also available (sprot.fas.Z, trembl.fas.Z, and trembl new.fas.Z), which are compressed fasta format sequence files that are useful for building the databases used by FASTA, BLAST, and other sequence similarity search programs. These files should not be used for other purposes, because all annotation is lost when using this format. The SPTR files are stored in the directory /pub/databases/sp tr nrdb on the EBI FTP server (ftp.ebi.ac.uk) and in the directory /databases/sp tr nrdb on the ExPASyFTP server (ftp. expasy.ch). 

A nucleotide or peptide sequence is searched against the EST database using the BLAST (see BLAST server Karlin and Altschul, 1990 and 1993 Altschul et al., 1997) searching programs. 

Altschul, S., Madden, T. L., Schaffer, A. A., Zhang, J., Zhang, Z., Miller, W., and Lipman, D.J. (1997). Gapped BLAST anmd PSI-BLAST a new generation of protein database search programs. Nucl. Adds Res. 25, 3389-3402. 

WITH PATTERN RECOGNITION AND SEARCH PROGRAMS FOR MATERIALS CHARACTERIZATION... 

Acknowledgements We thank the GSC and the TGI3 Deep Search program for funding this research, Selwyn Resources for their logistical support and permission to access the site during the field season, Andre Pellerin for his assistance in the field, and Judy Vaive and Pierre Pelchat for analyzing our water chemistry samples. 

Once an entry of interest in the Cambridge X-ray file has been located by one of the search programs, its crystal sequence number can be used to retrieve the appropriate literature reference, structure, or co-ordinate data or both. 

The data base of some 27,000 powder diffraction patterns that is used in the CIS (5) is in fact a direct descendant of that with which Hanawalt carried out his pioneering work. A problem that arises in connection with this particular component stems from the fact that powders, as opposed to crystals, are frequently impure and so the patterns that are obtained experimentally are often combinations of one or more file entries. A reverse searching program, that examines the experimental data to see if each entry from the file is contained in it, has been written after the general approach of Abramson (23), and seems to cope with this particular difficulty. It is currently running in test on the NIH PDP-10 and will be made available to the scientific community during the latter part of 1978. 

Non-crystallographic symmetry protocols and six-dimensional search programs... 

Re search Program on Detonation and Explosives Phenomena , USBurMinesProgressRepts Nos 9 to 12 from July 1955 to June 30, 1956, OrdnCorpsProject TA3-5101, ArmyProject 504-01-015 54) Anon, "Military Explosives ,... 

---