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Chemical Information Searching SciFinder Prepared for Chemical Engineering CHEN 7753 ‘Introduction to Research’ September 18, 2012 Michael Noe Science.

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Presentation on theme: "Chemical Information Searching SciFinder Prepared for Chemical Engineering CHEN 7753 ‘Introduction to Research’ September 18, 2012 Michael Noe Science."— Presentation transcript:

1 Chemical Information Searching SciFinder Prepared for Chemical Engineering CHEN 7753 ‘Introduction to Research’ September 18, 2012 Michael Noe Science & Engineering Librarian Marriott Library, University of Utah

2 Recommended databases for ChemE from the Chemical Engineering Research Guide SciFinder Scholar This is the best database for most chemical engineering investigations, providing insight to the chemistry, reaction dynamics and chemical transformations of substances. Chemical Engineering applications are examined. Also useful for finding Chemical Processes and Properties. CompendexCompendex Engineering applications of chemical processes are best covered in this database. In-depth coverage of nearly all engineering research. InspecInspec Excellent coverage of physics as well as electrical engineering and its applications. Good coverage of computer control for engineering applications. Medline Medline Covers biomedical applications of chemical engineering. Scopus Scopus Excellent coverage of a broad range of science and engineering disciplines. Published by Elsevier. Metadex Metadex Covers materials where metals are the primary constituent or act as an important component. MathSci NetMathSci Net The best index to the scholarly Mathematics literature. Web of ScienceWeb of Science Cited Reference searching is this database's main feature. Covers the most highly cited journals in each science & engineering discipline. Business Source PremierBusiness Source Premier Many current chemical engineering topics have related articles in business journals and business news. Use this database to gain a broader perspective. Dissertations & Theses: Full TextDissertations & Theses: Full Text Read in-depth literature reviews and discover research methods from Dissertations and Theses related to your subject. Google ScholarGoogle Scholar Google Scholar has a broader view of 'scholarly' than does the academic community, so use some caution. Otherwise it is a major index that will provide access to full text articles owned by the library. USPTO Search the US Patent and Trademark Office; it is the best source for finding non- public "cutting edge" science and technology. Most of this content is never reported in journals. We will focus on this database today

3 SciFinder Coverage: Present Access: University of Utah Purchased By: Marriott Library Maximum Users: Unlimited NOTE: You must register for a user account to use this database. Click here to register - note that for registration you must use your University of Utah and be at a University computer. This database is licensed for use only by U of U faculty, students and staff conducting scholarly research. It is not to be used for commercial research. It is not available to library visitors or walk- in users, or those with guest NIDs. For questions about commercial use or any other SciFinder issues, please Daureen Nesdill by clicking here.Click herehere SciFinder provides access to the substance information and chemical literature in CAS (Chemical Abstracts Service) databases. Currently the database includes over 16 million journal articles, patents and other documents and more than 24 million substance records in the CAS Chemical Registry database. See Common Chemistry for a free resource from CAS. Database of Databases From this address scroll down to the SciFinder entry Where to Register for access to SciFinder When is the system available? SciFinder is available 24 hours a day, EXCEPT Saturday evenings and Sunday mornings, when database maintenance is done. You must register It’s FREE !!! First-time registration Must be done from a campus IP address.  Click here to open the database

4 FREE Registration is required for use. Go to ‘SciFinder’ on the Databases Page. First time registration must be done from a campus IP address. Use your new Username and Password to Sign In

5 SciFinder Chemical Abstracts Service CHEMICAL ABSTRACTS (CAPLUS, bibliographic data, 1907-present) REGISTRY (chemical structures, bio-sequences, and names, with property and spectral data) CASREACT (single and multistep organic reactions, 1840-present), CHEMLIST (regulatory information on chemicals) CHEMCATS (commercial availability of chemicals from major suppliers) MARPAT (generic Markush chemical structures from patents) MEDLINE (biomedical literature, 1946-present) You can search more than 33 million references by topic, author, CAS Registry Numbers, patent number, and CAS abstract number.CAS Registry Numbers More than 56 million chemical substances may be searched by chemical name, structure, Registry Numbers, and molecular formula. You can also do substructure searches for substances and more than 42 million organic reactions. CONTENTS:

6 This is SciFinder’s default search screen, from which you find scholarly articles, reports, properties, patents, etc. SciFinder uses a ‘natural language’ search interface Use the options above to select document types and publication year(s). Our current search example

7 Notice how the natural language was parsed by SciFinder

8 Removing the word ‘with’ from the search

9 Notice how differently the natural language was parsed by SciFinder

10 Remove the term ‘feedback’ because it adds nothing to the search

11 These are better search results

12 How does the Research Topic query work? The Explore by Research Topic : SciFinder's search algorithms function VERY differently from those of standard web search-engines. SciFinder uses a proprietary, highly complex (and somewhat mysterious) natural language query algorithm that breaks your query into a set of discrete concepts, searches them against the database indexes, and then presents you with a selection of result options. Here is a very brief list of important searching TIPS unique to SciFinder Compose a natural-language query phrase with at least two distinct concepts, linked with connecting words. Examples: single walled carbon nanotubes in thin film transistors synthesis of fluorescein derivatives determination of arsenic in wood pulp BASIC SEARCH STRATEGY Avoid typing long, complex queries: as with all databases, simpler is usually better. Try to keep your query straightforward, with no more than 3 or 4 distinct concepts. A query that is too complex will usually result in few if any hits. If your topic is inherently complex, start with a simple search of the most important concept or two (making a large ‘results set’), then narrow the results using the Analyze and/or Refine options. Remember, you are trying to identify the various keywords, phrases and concepts used by researchers reporting their research. As you search, harvest useful keywords from titles, abstracts, subject headings, and descriptors that describe or focus your topic. Changing even one keyword can sometimes result in huge differences in your results. MECHANICS SciFinder uses connectors (such as "of" "in" "for" "as" "with" etc.) to parse query into component concepts ; they are not analyzed for their linguistic meaning. For example, 'determination of arsenic' is processed the same way as 'determination in arsenic‘ as ‘determination for arsenic’. You can get around this somewhat by selecting the more restrictive "as entered" option in the results table. SciFinder is case-insensitive. AIDS = aids.

13 MECHANICS - CONTINUED SciFinder ignores the Boolean operators AND and OR. However, inserting NOT will usually work to eliminate concepts you don't want. Slight differences in the way your phrase a query can retrieve markedly different results, so you may want to try your search several different ways if your first results aren't satisfactory. Try to avoid including generic or meaningless words that may limit your results unnecessarily. Think about what keywords are likely to be used in titles and abstracts relevant to your topic, and stick with those. To search an exact phrase, type the phrase without quotation marks (which are ignored), and select the first option in the results list: "X references were found containing 'A B C' as entered." You will only see this option if there was an exact match of your search string in the database. Note that none of the algorithmic processes described below will have been performed on this exact "as entered" phrase. SciFinder auto-truncates your words in most cases, so common wildcard symbols like * or # will be ignored. Sometimes auto-truncation includes totally irrelevant terms in your results. R edoing your search with a NOT qualifier sometimes gets rid of a specific unwanted term. You can include up to three synonyms in parentheses, separated by commas, following the word in question. Example: 'lead poisoning in humans (men, women)'. You don't need to do this for simple plurals -- SciFinder truncates most plurals automatically and includes both in your results. SciFinder also uses an internal thesaurus of synonyms, so you'll occasionally see words you didn't search included in your results. SciFinder recognizes and translates some abbreviations and British vs. American spellings. Abbreviations that are ambiguous or non-standard will not be translated in this way. Examples: 'NMR' = 'nuclear magnetic resonance'; 'color' = 'colour' etc. Chemical names included in topic queries are automatically searched in the synonym index of the Registry file, and if an exact match is found, that compound's Registry number is added to your query. However, the more complex the chemical name, the less likely an exact match will be found, due to the vagaries of nomenclature and punctuation. It's better first to start a chemical name search under the Explore Substances tab. You can use a CAS Registry Number in the Topic query box, but for best results you should start with the Substance Identifier option under the Explore Substances tab instead ; You can also limit reference retrieval to articles on Preparation as well. How does the Research Topic query work?

14 Examples: O'Sullivan, Chace-Scott When searching for a hyphenated last name, try searching the first half of the name as a middle name. Umlaut? Enter the name as spelled without the umlaut, or with an "e" following the vowel. Only a last name is required. A first name is optional. If specified, the first name must contain only letters. If you do enter a first name, only an initial is necessary. A middle name is optional. If specified, the middle name must contain only letters. Try your search in various ways: Enter the middle name as the first name Enter the initials Enter the first initial and middle name

15 Names Include: Company, Government Agency, or not-for-profit organization. Restrictions: When entering the company name as part of a search: Enter one name per query. Only a partial name (for example, Glaxo) is required. Do not specify more than 200 characters. Avoid Boolean operators, such as or, and, not. Avoid non-alphanumeric characters, such as !"%?*( )& _+-=[

16 A Document Identifier is almost ANY alpha-numeric designator from any source that is used to identify or locate that document. Report Number Patent Number Accession Number DOI etc.

17

18 Only a journal name is required. The journal name can be a full name, abbreviation, or acronym. Abbreviations or acronyms must not contain spaces or punctuation. Title-Word searching can be an effective way to narrow a large set of results.

19 A patent number is any number that identifies a patent: Patent number — for example: CA or CA Patent application number — for example: JP Priority application number — for example: IT 1998-BO661 Within the number, the country code (for example, US) must precede the date (for example: US ). The Year for a patent, the patent application, or the priority application number can be in either two- or four-digit format (for example, 05 or 2005).

20 What patents does CAS cover? Worldwide chemical patents and applications are thoroughly indexed and cross-referenced in SciFinder. CAS policy is to index the first published patent document (usually a non-U.S. application) in a family, and subsequent granted patents and other applications are listed in the Patent Family table in the full record: The SciFinder interface is not intended for comprehensive patentability (prior art) searching, which should be done by experienced patent searchers using specialized databases. The academic usage terms prohibit using SciFinder for any profit- making purpose, regardless of one's academic status or affiliation.

21 How are records in a results set sorted? The default sort for references is by the database accession number, which is essentially the same as reverse-date: newest documents are on top, the oldest at the bottom. Records from Medline are always below records from CAPLUS, also sorted in reverse chronological order. You can re-sort a results set by author, document title, citing references, or reverse publication year. SciFinder does not sort reference answers by "relevance" algorithms. To increase relevance you can select the "closely associated with each other" set from the results histogram before displaying your answers, or you can use the Refine, Analyze, and Categorize functions to narrow and focus a results set. (as of December 2011 release) Substance records are default-sorted by relevance, which should bring the closest matches to the top. It is also useful to re-sort by Number of References, which will bring the best-known and most-cited substances to the top. You can re-sort by reverse Registry Number, which means the most recently reported substances - which usually have few or no references - are on top. Can I save answer sets from session to session? Yes. You can save a results set (references, substances, or reactions) on the CAS server, or export them to a local disk, then combine a future results set with that saved set if you wish. By employing various options of Combine, Intersect, or Remove, you can manipulate and customize the information contained in these combined answer sets.

22 The Full Text link appears with every record on the results summary and full record displays. Clicking on this link takes you to the actual article or, in some cases, to a menu of local access options for journals. When CAS cannot provide access to electronic full text, the menu includes an option to search the journal's ISSN in the library catalog. For patents, you should be taken directly to the record in the USPTO or Espacenet systems. It is important to remember that the Full Text link does not mean that an electronic version of that document exists it merely begins a search for one. In practice the link is functional only for journal articles and patent documents, and generally won't lead to other types of materials such as books, conferences, dissertations, tech reports, etc., even if they happen to exist electronically somewhere. Furthermore, the existence of electronic full text does not guarantee that you (as a U patron) will have access to it. In order to view the full text, the document must either be: included in the U's current electronic subscriptions, or freely available (open access). If you cannot access the full text document, you have several options to obtain articles: Search the Library Catalog for print holdings Request the article via Interlibrary Service (a service free to U students, faculty and staff.) Use the publisher-provided ‘pay-per-view’ option to purchase the document directly from the publisher. Your decision to use the ‘pay-per-view’ option should only be as a last resort, after all other options have been exhausted. Getting to Full Text

23 Analyze your search results - see histograms of the ‘analyze-topic’ you choose.

24 What does the Analyze feature do? Analyze is a tool that allows you to evaluate and review an answer set without having to browse all the entries one by one. You can create histograms of your set based on author name, organization/company (only the first author's organization is indexed), language, document type, journal title, date, CAS Registry Number, and so on. This can help you quickly identify individuals or organizations doing work or getting patents on your topic, chemical substances most frequently mentioned, key publications, trends over time etc. You can click on a histogram bar and view just those records. Another way to analyze a reference result set is to use the Categorize feature. Choose a broad subject category from the list on the left, then select one or more CA index terms from the right side and view just those records. This technique utilizes the power of CAS' controlled indexing vocabulary and works very nicely for filtering large answer sets. You can analyze a substance answer set by real-atom attachments, variable group and R-group, precision, ring skeletons, and stereo-chemical precision. This helps narrow down a large substance answer set to zero in on structures of particular interest. Finally, if you are searching by drawing for a chemical reaction, you can analyze a reaction result set by catalyst, solvent, number of steps, product yield, as well as bibliographic data such as author, journal, year, document type, etc. The Refine and Analyze tools allow you to narrow your substance results by a number of criteria, including additional structure component, metal- or isotope-content, property data or commercial supplier information, etc. See the CAS Training page for more details at

25 Refine your searchRefine can be used iteratively Narrow results with more keyword or concepts

26 CAS Registry Numbers Each CAS Registry Number (often referred to as a CAS Number): Is a unique numeric identifier – can contain up to 10 digits, divided by hyphens into three parts Designates only one substance – stereo isomers have different CAS numbers Has no chemical significance Is a link to a wealth of information about a specific chemical substance ! Since CAS Registry Numbers are not dependent upon any system of chemical nomenclature, they can: Provide a reliable common link among the various nomenclature terms used to describe substances Serve as an international resource & standard for chemical substance identifiers used by scientists, industry and regulatory bodies For example, is the CAS Registry Number for caffeine. Excellent way to search substances for properties, articles, reactions, …

27 This is the Explore Substances / Substance Identifier search box Where we have entered the CAS Registry Number for Caffeine From here you can find: articles reaction information property information chemical suppliers regulatory information

28  Bibliographic References  Reactions  Commercial Sources  Regulatory Information Search Results for Caffeine Click the icon to see: Clicking the ‘Reactions’ icon displays the ‘reaction-role’ dialog box  Property Info

29 Example of Reaction results Don’t forget to analyze and then refine these results to narrow your search to reactions tailored to your needs.

30 Clicking on the structure of Caffeine (from the screen with the icons) displays the substance’s detailed information. The actual record is much longer and very detailed

31 Caveats -to using Registry Numbers Registry numbers are useful substitutes for names, but they are not perfect. CAS' complex registration policies, plus registrations from third-party (i.e., non-literature) sources, can cause confusion. This is especially true for substances with undefined structures, commercial formulations, polymers, mixtures, inorganic substances (separate RNs are assigned for ions, charge states, hydration states, etc.), and for organic salts and stereoisomers. RNs used from non-CAS resources, such as supplier catalogs, MSDS, handbooks and databases, may not be correctly assigned, and often are not checked for accuracy or updated to reflect changes. When in doubt, verify a Registry Number in SciFinder. In 2008 CAS began a cooperative project to verify RNs in Wikipedia articles on chemicals. While a de facto standard for chemical identification, CAS RNs are proprietary. Any systematic use of RNs in a third-party database requires a license. Other Places to Find Registry Numbers Many printed and online reference sources about chemicals use CAS Registry Numbers as a standard identifier: Registry Database (SciFinder) -online) Sigma-Aldrich Catalog (or virtually any chemical supplier's web catalog) -online NIST Chemistry WebBook -online Combined Chemical Dictionary -online Common Chemistry (CAS) -online CRC Handbook of Chemistry and Physics (Organic and Inorganic compound tables) -online via the library Kirk Othmer Encyclopedia of Chemical Technology –online via the library Merck Index (Handbook Table) -online via the library

32 How do I search for chemical names? Carefully. Under ‘Explore Substances’, select the "Substance Identifier" option. Chemical nomenclature in general is very complex, and follows different sets of rules. CAS uses its own nomenclature rules to assign systematic names to chemical substances, and their rules have changed substantially over the years. The Registry database indexes the current official CA Index Name for all substances, along with any former CA Index Names and various synonyms and trade names that have been used in the literature. However, the Registry is not a comprehensive source of chemical names and trade names. It's straightforward to search by well-known common names (ex. acetic acid, cyclohexane, acetaminophen), familiar trade names (ex. Taxol), and common abbreviations (ex. MTBE). It is not currently possible to browse an alphabetical index of names in SciFinder. Searching systematic names is less reliable because of the many possible variations in a name string. In general, the longer the systematic name the less likely you'll find it by typing it exactly. SciFinder looks first for an exact match to the name as you type it. If it finds an exact match, it displays only that compound, and no others. For example, if you search for "Gallopamil" it will retrieve the one compound that has that exact name, but it will NOT retrieve compounds where "Gallopamil" is a segment of a longer name, such as "Gallopamil hydrochloride" (or any salts or multicomponent compounds). If it doesn't find an exact match, it next looks for the string you entered as a segment within a name. It will retrieve all such partial matches. For long names, you'll have a better chance of getting a hit if you break it up into discrete segments than if you type it all as a single unbroken string. SciFinder will retrieve all the compounds that have names including all the segments, and you can browse these for the one you want. If you get too many hits, add locants to some segments to narrow the possibilities. For example, to search for 2-(3-buten-1-yl)-2,3,4,9-tetrahydro-1H-Pyrido[3,4-b]indole-1-carboxylic acid type some of the identifiable functional group segments, in any order, separated by spaces: 3-buten-1-yl 2,3,4,9-tetrahydro 1H-pyrido 1-carboxylic and you'll get a table of matches to browse. As with all chemical database tools, the chemical name is not the ideal way to search for a compound because of the complexity and inconsistency of chemical nomenclature and the diversity of synonyms and trade names used in the literature. Never rely on a name search when doing a comprehensive search for a compound. The rule of thumb is, when in doubt, draw it! Explore Substances

33 This is the Chemical Structure search box Notice the limiters available for your use.  Click the ‘ i ’ button for drawing instructions

34 To search substances by chemical structure Select ‘Explore Substances’ then “Chemical Structure”, draw or specify a chemical structure: Use the CAS Structure Editor provided with SciFinder to draw a chemical structure: If you do not already have the latest Java plug-in installed, click the Java plug-in link to set up the correct Java environment.correct Java environment If a Java plug-in is not available, specify a structure by entering the desired *cxf file name in the text box and press Enter, or click the Browse button. Click the thumbnail diagram of the structure editor to open the structure editor. The message "The structure editor is opening..." displays while the editor opens. Within the structure editor: Draw the structure or …Draw the structure Click (Import) to Import a structure file saved in Chemical eXchange Format (.cxf) orImport a structure fileChemical eXchange Format (.cxf) Molfile (.mol) formatMolfile (.mol) format. Click Browse... to locate the file that contains the structure. Click (Add) to add and convert a substance identifier to a chemical structure. CopyCopy a structure in ChemDraw or ISIS/Draw to the clipboard and paste it into the CAS Structure Editor.paste Click OK. The Explore Substances page is refreshed with a thumbnail diagram of the specified structure. The current substance search type (for example, Substructure) is shown under the diagram.

35 Molecular formulas can be ambiguous (for example, does "CLI" represent "C LI" or "CL I"?). To avoid ambiguity: Capitalize a single-character symbol or the first character of a multiple-character symbol, and use lower case for all characters in a symbol other than the first (for example, Ca, Fe). Include a space between an element symbol/count and the next element symbol. Although in many cases spacing is not required (for example, C21 H26 N2 S2 and C21H26N2S2 are both acceptable forms for thioridazine), it can prevent ambiguity and therefore is a good practice.

36 How do I search by molecular formula? Molecular formulas, while imprecise, can give you searching options not possible any other way. But you do have to understand how CAS derives and indexes the MF in Registry records. Single component substances: Under Explore Substances/Molecular Formula tab, enter the formula in any element order but add up all the atoms Example: Benzoic acid is C7 H6 O2 not C6H5COOH). SciFinder will parse and order the formula and ask you for clarification if it's ambiguous. Searches are not case-sensitive unless the symbols are ambiguous. Spaces between the elements are optional. Multicomponent substances (salts, mixtures, hydrates, etc.): Separate the individual components with a dot. Example: Sodium benzoate is indexed as C7H6O2. Na. See the explanation under salts below. Polymers: Component formulas are in parentheses, separated by dots, with an x following. Ex.: (C8 H8. C4 H6)x Alloys: Elements are listed in alphabetical order, separated by dots. Ex.: Cr. Fe. Mo. Ni Molecular formula searches often retrieve large numbers of hits. You can use the Analyze/Refine tool and draw part of the structure to narrow them down, or try another kind of search. Explore Substances

37 Property Search box Substances may be searched by Property values. You may search by specific values or by property value ranges. Select either Experimental values or Predicted (calculated) values.

38 Property Search box Searchable ‘Predicted’ (calculated) properties

39 How do I find property values for a compound? There are two approaches in SciFinder to search for documents that might contain specific kinds of property data. The most straightforward way is to use the compound's Registry Number in a research topic query, e.g. "vapor pressure of ", and view the results where the concepts are "closely associated with one another." The other way, which is preferable if you don't already know the RN, is to use Explore Substances to find the compound record, click Get (all) References, and then use the Refine/Topic feature to enter the name of the desired property to narrow the results. Don't select the Properties role when getting references unless you're fairly sure the data was reported after The substance roles have not been applied retroactively to the pre-1967 segment of the CAPLUS file.) See the Properties Literature Searching page at uTexas for more details. Literature Searchinghttp://www.lib.utexas.edu/chem/info/thermo-lit.html Explore Substances

40 Can I search for chemical substances by property value(s)? Yes, for some properties but not others. Many substance records in the Registry file contain calculated or experimental property data. Select "Property" in the Explore Substances tab and then choose a property from the menu and enter a specific value or range of values (closed or open-ended). You can also refine a substance set by experimental property values. See the CAS help pages for more information. Experimental property data in the Registry come mostly from the literature, but not all are directly searchable. Predicted properties are generated by algorithms from ACD Labs, and these are related primarily to pharmaceutical discovery. Searching by property value(s) is more robust in Reaxys, (Beilstein & Gmelin -- not held in campus libraries) andReaxys you can also do it in CRC's Combined Chemical Dictionary and Properties of Organic Compounds. Explore Substances

41 How do I find spectra for a compound? IR, NMR (predicted from ACD Labs and experimental from BioRad-Sadtler), and some MS spectra for many compounds are included in a substance's Registry record. Searching for documents containing spectral data works basically the same as a property value search (above). See our Spectral Literature Searching for more details.Spectral Literature Searching How do I locate commercial chemical suppliers? Search for a compound by name, structure, formula, Registry number, etc. View the record for that compound. Click on the "Get Commercial Sources" button to view a list of commercial suppliers and addresses. Can I find current regulatory information on substances? Yes. Do a search for the substance and locate its Registry record. Then click on the "Get Regulatory Info" link or the button to pull up that compound's CHEMLIST record. Why do some substances show zero references? Although most Registry compound records come from CAS' indexing of the literature, some compounds are registered from other sources and are not necessarily represented by any indexed literature. Third-party chemical libraries, catalogs, and databases from various external agencies, as well as hypothetical ring parents are also included.

42 This is the ‘Explore Reactions’ search box This topic is not covered in this presentation  Click the ‘ i ’ button for drawing instructions

43 SciFinder offers a few ways to do this. On the Explore Substances page: Do a search by Registry Number, structure, molecular formula, or chemical name. If you wish, you can pre-limit the search to preparation by selecting that option from the Studies menu. Mark the compound(s) in the results table that you wish to explore further. Click "Get References". On the limiting menu, select the Preparation role. (Registry numbers in document records where a preparation method is described are assigned this role. The Preparation role has been retroactively added to Registry numbers back to 1907.) You can use Explore Reactions and draw your target compound as a product, along with any starting materials or reactants you wish to include. One nice feature of this method is that the experimental procedures section from selected journals is displayed directly in SciFinder, allowing you to determine applicability of a reaction more quickly. On the Explore by Research Topic page, enter a phrase query with a Registry Number (preferred) or common name (less accurate): preparation of synthesis of chloroaldehyde How do I search for the preparation of a compound? Explore Substances

44 How do I search for salts? Salts are often best searched by molecular formula, and CAS treats most of them as multicomponent substances composed of a free acid and a base. Simple salts like NaCl (= ClNa) are straightforward. The formulas of more complex inorganic, organometallic and organic salts are indexed as "dot-disconnect" compounds under the following scheme: Fc. NFa Fc is the molecular formula of the cation (or acid), Fa is the anion (or base) formula, N is the number of anions - which can be a whole number or a fraction. Note that the acid's hydrogen(s) are retained in its component formula. Examples: Sodium benzoate, i.e. the sodium salt of Benzoic acid [C7 H5 Na O2] is searched as: C7 H6 O2. Na Calcium phosphate, i.e. the calcium salt of Phosphoric acid [Ca3(PO4)2] is searched as: Ca. 2/3 H3 O4 P Organometallic salts: example: C16 H36 N. 1/4 C8 Mo N8 This unique format of formula parsing is based on the sorting in the old CA printed formula indexes, \ where all salts of a particular acid would be grouped under the parent acid's alphabetic formula. This policy doesn't make as much sense in the digital environment, but it is still the operating principle. You can also search for salts by drawing the exact structure of either the free acid or the base, or both together as separate fragments. Since MF is an exact search, a search for the simple salt will not find any hydrates of the salt. A hydrate can be searched by adding the N. H2O as a third component separated by the dot. Explore Substances

45 How do I search for organometallic compounds? Doing structure searches for organometallic and coordination compounds in SciFinder is a challenge. If you're looking for an exact structure, it's sometimes easier to use the molecular formula option instead. (An exact name search is less likely to be successful.) If you're drawing the structure, Always select "Show precision analysis" before running the search. Then select the "conventional structure" subset of the results. (Note: precision analysis is not available if there is stereochemistry, or for similarity searches.) There's also a limiter for coordination compounds that you can check if you wish. Another tip: Turn off valency analysis in the drawing applet's preference pane so that the system doesn't keep bothering you about non-standard valencies as you draw. It will still ask you to confirm the non-standard valency before doing the search, and just click OK to proceed as drawn. For a more extensive overview of searching for inorganic substances, go to Explore Substances

46 How do I search for polymers? CAS registers most polymers as multicomponent substances composed of one or more monomers. You can search by name, monomer structure or formula and limit retrieval to polymers in the Class(es) menu. Search for general classes of polymers as a research topic. Molecular formulas of polymers are indexed as monomer formula(s) within parentheses, followed by an x: (C8 H8)x ; (C8 H8. C4 H6)x etc. Structure searching for copolymers in SciFinder involves executing a search for one monomer as an exact structure, then refining the results by adding another monomer. It's better to start with the least common monomer. Polymers with undefined structures obviously can't be searched by structure, but must be found with name and class terms instead. STN documentation can be found at Explore Substances

47 By structure: Search for all labelled analogs of a given (sub)structure by drawing and searching the structure, then using Refine to limit to isotope-containing substances. It is not possible in SciFinder to search for a specific label at a specific position. By molecular formula: Deuterated or Tritiated analogs can be searched as D or T within the formula; these isotopes are double-posted with H in the MF field. Example: C5 H D6 N = C5 H7 N. How do I search for labelled compounds? Explore Substances

48 How do I search for chemical reactions? Select "Explore Reactions" from the task menu. Draw a reaction scheme including one or more reactants/reagents, a reaction arrow, and a product (sub)structure. You can focus your substructure search more narrowly and avoid error messages or too many hits by using the locking tools, mapping atoms, and defining reaction sites (bonds broken or formed) in the drawing module. You can also apply pre-limits such as solvent, number of steps, classification, year, etc. Click "Get Reactions" to run the search in the CASREACT database. Results are sorted by relevance. For more information see the CAS Training guides.CAS Training Where does SciFinder's reaction information come from? The CASREACT file primarily contains reaction information derived from journals indexed in the Organic sections (which include organometallics) of Chemical Abstracts since 1985 and patents since CASREACT is not as broad as Beilstein in its reaction coverage before For best coverage you should search both sources.Beilstein Are the cited references in the CA record searchable? Yes. Cited references (representing the works appearing in the article's bibliography) are included in CA bibliographic records back to Most are hyperlinked to the corresponding record in CA -- just click on the citation to go to that record. To find later documents that cite a specific work or group of works (such as by author), pull up a group of records, select one or more (or just use the entire results set), and click "Get Citing" in the task bar. This will pull up a set of documents (post-1996) that cited the selected original(s). Web of ScienceWeb of Science (Science Citation Index) allows more extensive analysis of citations, and calculates an h-index, which SciFinder can't do. It's also the only source to find pre-1996 citing papers. How can I remove the Medline records from my results? Medline records are sorted separately in results sets, and come after the hits from CAPLUS. After you get a list of references, click the Refine tab, then select the Database button and select CAPLUS. Medline records are often duplicates of CAPLUS records in the same set. SciFinder allows you to remove duplicates from your results set. You can also set your Preferences to automatically remove Medline duplicates.

49 Can I use SciFinder from off campus? Yes. You can connect via the U Libraries’ Proxy Server using the link found on the Database pages. Each time you connect from off campus you'll be asked for your uNID and password. The U does not support the use of VPN for connecting to third-party resources. Can I search SciFinder in the library? Current U students, faculty and staff may use SciFinder on library workstations, provided you have registered for a SciFinder user account. You must enter your uNID and password to use the workstations. Due to license restrictions, courtesy borrowers and the general public are not permitted to use SciFinder. Can I use SciFinder on my smartphone? Yes. There is no app to install and you don't need to be on campus. Point your smartphone's browser to scifinder.cas.org/mobile and log in with your existing SciFinder ID and password. There is a daily limit ofscifinder.cas.org/mobile detailed substance or reference displays, and structure drawing/searching is not available. In addition, there are no direct links to full text. How can I remove patents from my results? Click the Refine tab from a results screen, then choose Document Type, and select from the menu only those types of documents you wish to see.

50 HELP ! SciFinder database help is both in-depth and Excellent

51 SciFinder Online Tutorials Substance Searching Introduction to Substance SearchingIntroduction to Substance Searching (15-minutes) How to Explore by Substance Identifier (PDF)PDF Introduction to the SciFinder Drawing EditorIntroduction to the SciFinder Drawing Editor (10-minutes) How to Explore by Chemical Structure (PDF)PDF How to Select Structure Search Options (PDF)PDF Search by Exact StructureSearch by Exact Structure (5-minute tutorial) Search by SubstructureSearch by Substructure (5-minute tutorial) How to Find Commercial Sources (PDF)PDF Get Commercial SourcesGet Commercial Sources (10-minutes) Reaction Searching Introduction to Reaction SearchingIntroduction to Reaction Searching (15-minutes) How to Explore Reactions (PDF)PDF Draw ReactionsDraw Reactions (10-minute tutorial) How to Analyze Reaction Answers (PDF)PDF How to Refine Reaction Answers (PDF)PDF Plan a Synthesis ProjectPlan a Synthesis Project (15-minutes) Reference Searching Introduction to Reference SearchingIntroduction to Reference Searching (15-minutes) Search for References by Research Topic Search for References by Research Topic (5-minutes) How to Explore by Research Topic (PDF)PDF How to Explore by Author Name (PDF)PDF How to Refine Reference Answers (PDF)PDF Analyze Reference Answer SetsAnalyze Reference Answer Sets (5-minutes) How to Analyze Reference Answer Sets (PDF)PDF How to Access Fulltext (PDF)PDF General Topics How to Combine Answer Sets (PDF)PDF Add a Keep Me Posted (KMP) AlertAdd a Keep Me Posted (KMP) Alert (5-minutes) How to Create a Keep Me Posted (KMP) Alert (PDF)PDF How to Print, Save, and Export (PDF)PDF Many SciFinder Tutorials are available in English, Chinese, French, German, Portuguese, & Spanish

52 Chemical Engineering Research Guide Don’t forget Research Guides They provide information access points for related disciplines Databases E-handbooks Citing Works Michael Noe

53 Thanks ! Michael Noe Science & Engineering Librarian (preferred) Feel free to contact me for help.


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