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The refinement becomes instable when coordinates and 5-values are released. In many cases, single badly defined atoms can be the culprits. Such atoms can be identified by checking the refinement parameters that display the maximum shifts as indicated in the Ist-file (search for Max. shift in the Ist-file). 

The search engine architecture will substitute inverted file searching for sequential screen searching. This will permit the structure screen set size to be increased because new screens simply become new terms in the inverted dictionary. It will also permit other numeric or textual information associated with a structure to be added to the inverted screen file and processed as part of the inverted screen searching process. 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

However, this advance has an important shortcoming the lack of context. More than one idea is expressed in a document a patent on oxidation catalysts, for example, could include examples of the oxidation of methanol to formaldehyde and of 2-propanol to acetone. A simple coordinate search for conversion of methanol to acetone would retrieve such a document from a file that provides no context. 

Since the second edition OFTHE Chemistry of Organic Fluorine Compounds Milos Hudhcky continued screening Chemical Abstracts to keep up with fluorine chem istry Some 15 000-20,000 clippings accumulated in the file cabinets in his office After his retirement, he was almost at the verge of discarding this voluminous material when it occurred to him that it could be used as a first-tier literature search for updating the book... 

If applicable, the program notes that there is an imaginary frequency present just prior to the frequency and normal modes output, and the first frequency value is less than zero. Log files may be searched for this line as a quick check for imaginary frequencies. 

Besides subject terms, the CA File also contains bibliographical information, such as author names, location of the laboratory in which the work was done, language of the paper, and so on, and these can be searched. For example, S ROBERTS, J7/AU will find all papers published by any authors named Roberts whose first name begins with J. These terms can be combined with subject terms in Boolean searches. 

It is not necessary to build stmctures to use the Registry File. Compounds can also be searched for by using names, combinations of name fragments. Registry Numbers, molecular formulas, and in other ways. The display methods are the same. 

The MARS program access resource file data by means of general functions which allow the program to load the necessary resource file into memory, search for variables, edit variables, and re-save the file to disk. Any number of resource files can be loaded into memory at once. Even quite large resource files are loaded rapidly into memory since the data is packed and no assignments are made at that time. The search and replace functions are also so fast that data access time is never perceptible. 

Excellent if unJutown is in reference file. Poor if unknown spectrum contains contaminant peaks. Better than whole spectrum search for Impure spectra. 

ChemIDplus. Published by the U.S. National Library of Medicine, ChemIDplus [62] is a web-based search system, http //chem.sis.nlm.nih.gov/ chemidplus/, that provides free access to structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases. ChemIDplus also provides structure searching and direct links to biomedical resources at NLM and on the Internet. The database contains over 349,000 chemical records, over 56,000 of which include chemical structures, and is searchable by name, synonym, CAS registry number, molecular formula, classification code, locator code, and structure. 

Industrial and Engineering Chemistry. 29 (Feb. 1937) 241-244. Kettering file 19-103. Source for high school science periodic table used in search for antiknock how CFCs discovered and how Freon discovered. 

The aim of case-based reasoning is to provide advice based on a set of known examples that are judged to be relevant to the user s query. Files within the library contain data about past cases relevant to the area of expertise, how they were tackled, what the results of this approach were, and whether the action taken was appropriate and successful. Each case is tagged with a set of attributes that describe the case, so that when the library is searched for relevant material, it can quickly be identified through some form of similarity metric. 

Abstract A relatively small number of mammalian pheromones has been identified, in contrast to a plethora of known insect pheromones, but two remarkable Asian elephant/insect pheromonal linkages have been elucidated, namely, (Z)-7-dodecen-1-yl acetate and frontalin. In addition, behavioral bioassays have demonstrated the presence of a chemical signal in the urine of female African elephants around the time of ovulation. Our search for possible ovulatory pheromones in the headspace over female African elephant urine has revealed for the first time the presence of a number of known insect pheromones. This search has been facilitated by the use of a powerful new analytical technique, automated solid phase dynamic extraction (SPDE)/GC-MS, as well as by novel macros for enhanced and rapid comparison of multiple mass spectral data files from Agilent ChemStation . This chapter will focus on our methodologies and results, as well as on a comparison of SPDE and the more established techniques of solid phase microextraction (SPME) and stir bar sorptive extraction (SBSE). 

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