SciFinder Training Materials July 2017

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1 SciFinder Training Materials July 07 Table of contents: Contents Slide No. SciFinder Overview How to Create a Reference Answer Set Search by Research Topic 6 How to Work with a Reference Answer Set 8 Search by Author Name, Company Name, Document Identifier, Journal, Patent, Tags How to Create a Substance Answer Set Types of Substance Searches A. Search by Chemical Structure B. Search by Substance Identifier C. Search by Molecular Formula D. Search by Property 6 How to Work with a Substance Answer Set 7 How to Find Commercial Sources How to Create a Reaction Answer Set 8 How to Work with a Reaction Answer Set How to Save, Print and Export Answers 8 Additional training materials and help SciFinder Overview Flexible search and discovery tools make it easy to access the information you need at every stage of your research Copyright 06 American Chemical Society. All rights reserved.

2 Access to SciFinder URL : Your SciFinder username and password are assigned to you alone and may not be shared with anyone else. Remenber me Using the Remember me option enables you to: Remain signed in for thirty days (unless you sign out)!! Attention!! Do Not use on a shared computer Copyright 0. American Chemical Society (ACS). All rights reserved. This material is provided solely for the educational use of customers of Chemical Abstracts Service (CAS), a division of the ACS. Please provide attribution to ACS. Copyright 06 American Chemical Society. All rights reserved. Manage your searching Start a new References, Substances or Reactions search. Access Saved Answer Sets, Keep Me Posted automated alert results, and your search History. Open the SciPlanner interactive workspace where you can organize your reference, substance and reaction search results. Access Preferences and SciFinder Help options: Help, Training, What s New and Contact Us. Click Save, Print or Export to open a dialog window and initiate these procedures. Copyright 0. American Chemical Society (ACS). All rights reserved. This material is provided solely for the educational use of customers of Chemical Abstracts Service (CAS), a division of the ACS. Please provide attribution to ACS. Copyright 06 American Chemical Society. All rights reserved.

3 How to Create a Reference Answer Set Find references quickly and easily In SciFinder, you search bibliographic content from two of the world s largest sources of publicly available references for chemistry and related sciences: CAplus SM from CAS and MEDLINE (PubMed) from the National Library of Medicine. Select from various reference search options, based on the information at hand and your research needs. This guide explains how to conduct each type of reference search. When you have your answer set, refer to How to Work with Reference Answer Sets for ways to evaluate the results and target the most relevant answers. For more detailed information about SciFinder, consult the online help or visit Types of Reference Searches On the Explore tab, under REFERENCES, you can search by any of the seven options. Click Advanced Search to see criteria for narrowing a search: For most keyword searches, it is often best to start with a broad search and narrow the results later. To find specific references, add Advanced Search criteria. These search limiters are available as part of the Refine and Analyze functions, so you can also apply them later in your search process. Copyright 06 American Chemical Society. All rights reserved. Search by Research Topic To begin, click Research Topic. Enter your search concept(s) in the text box. A search concept, or keyword, is a term or phrase relevant to your topic of interest. Enter up to seven concepts, separated by prepositions, in English. Recommendation: enter two or three concepts, separating each concept with a preposition. Use additional concepts to refine your answer set later. Use not or except to exclude a term. You can include up to three synonyms or acronyms for a concept. Place them in parentheses immediately following the concept and separate them with commas. E.g., cat (kitten, feline, felis catus) Click Search. Continued Copyright 06 American Chemical Society. All rights reserved. 6

4 SciFinder returns a set of Topic Candidates. Select the answer set that you want to use. Click the box to select an option. A checkmark indicates it has been selected. Click Get References. SciFinder Considers Terms to be "As entered" "Closely associated with one another" "Present anywhere within a reference" "Containing the concept" When the Terms Are Found Exactly as you have entered them Within the same sentence or title Anywhere (perhaps widely separated) within a record's title, abstract, or indexing Somewhere in the record Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. All concepts present anywhere in the reference is often a good starting point if comprehensiveness is important. If the number of references is too large or you only need a few good answers, consider selecting the narrower option in which all of the concepts are closely associated with one another. Copyright 06 American Chemical Society. All rights reserved. 7 How to Work with a Reference Answer Set Easily identify and isolate references of interest Use SciFinder to quickly retrieve relevant information from the world s largest, publicly available reference content for chemistry related sciences. This guide provides an overview of some of the sort, refine, and analyze tools for confidently evaluating and narrowing even a large answer set. From there, a single click retrieves substances or reactions associated with your references. For more detailed information and additional training resources, consult the online help or visit Reference Search Results By default, references in your answer set are sorted by Accession Number. Click the drop-down arrow for other sort options. The blue arrow indicates the sort order (e.g., newest to oldest or alphabetical). Click the arrow to reverse the order. Below the Sort by options are the number of references in the answer set and the number that are selected. To select individual answers, click the box to the left of an answer number. Click the blue drop-down arrow for select options. An Accession Number is a unique identifier given to a record when it is processed. In CAplus SM, it begins with the year in which the record is processed, followed by a colon and sequential numbering (e.g., 0:797). Continued Copyright 06 American Chemical Society. All rights reserved. 8

5 Click Display Options to select: 6 Use the page controls to navigate your answer set. The magnifying glass opens a Quick View. Click it to open a new window that contains many of the reference details. Close the window to return to your active session. PATENTPAK offers immediate access to full text PDFs for indexed patents and their patent families and includes page numbers for substances from covered patents. Learn more about this add-on product at 6 Click the molecule icon to see the Substances indexed for a document (not shown). CAS analysts identified these substances as being important to the science reported in the document. Click the Citings icon to retrieve the documents that have cited this reference. Copyright 06 American Chemical Society. All rights reserved. 9 Narrow an Answer Set with Refine Options Click the Refine tab and click a radio button to select a Refine by: option. Specify additional criteria below the refine options. Here, the answer set is refined to include answers with two additional concepts. A synonym is included in parentheses. Click Refine. The Answer Set is Narrowed to 07 References s To save you time and increase comprehensiveness, SciFinder automatically returns both singular and plural forms of a word (method; methods), alternate word endings and forms (clean; cleaning), and common synonyms (ocean; sea; marine). When searching or refining by Research Topic, you can tell SciFinder to include up to three synonyms, separated by commas and enclosed in one set of parentheses. When you refine by Research Topic, both the original and new hit terms are highlighted in the title and are bolded in the abstract. Copyright 06 American Chemical Society. All rights reserved. 0

6 Evaluate Answers with Analyze Options Click the Analyze tab. By default, the answer set is analyzed by Author Name. Click the drop-down arrow to see the available Analyze by: options. Click Show More to see additional data when it is available (see inset), or to select more than one analysis subset. E.g., Use Show More to select several variations of an author s name. Some document types are listed in all capital letters such as JOURNAL ARTICLE. These capitalized subsets are unique to MEDLINE (aka PubMed). The Journal subset includes the documents from both MEDLINE and CAplus. Copyright 06 American Chemical Society. All rights reserved. Use Analyze to Narrow an Answer Set Here, the answer set has been analyzed by Document Type. Click an analysis bar to display that subset of answers. Parts of other analysis bars turn yellow if any records fall into more than one subset. The yellow status bar indicates the answers that are currently displayed. Click Keep Analysis to make these answers your new answer set. Click Clear Analysis to return to your original answer set. Or, select a different subset on the Analyze tab to view those records. Copyright 06 American Chemical Society. All rights reserved.

7 Reference Details If your company purchases journal subscriptions, your Knowledge Center or SciFinder Administrator can set up the CAS Full Text Options page, available when you click Link to Other Sources, to let you immediately access those journal articles from your desktop. When you click the blue title of a reference, you see all of the Reference Detail(s). At the top are the title, authors, and abstract. For patents, below the abstract you see the Patent Information table. The first patent in the table is called the basic patent and was used for indexing the document. In the Priority Application section, for WIPO patents, you always see the WO patent application number as well as the first country where the patent application was filed. On the right side are details about the publication Source, the associated Company/Organization, the Accession Number, the Publisher and the original Language (after 967). Continued Copyright 06 American Chemical Society. All rights reserved. CAS scientists extract key scientific terms and concepts from each document. This Indexing is added to each reference. Each of the 80 Chemical Abstracts Section codes covers one broad scientific discipline. The Concepts are standardized, uniform index terms (controlled vocabulary). Substances are the chemical compounds important to the science of the document. Supplementary Terms are relevant keywords for that document. They are not controlled vocabulary. 6 7 CAS scientists routinely update the standardized Indexing in the CAS Thesaurus to reflect current topics in science after a significant number of records are available for a new topic. Since Supplementary Terms are not standardized (controlled) vocabulary, terms related to the leading edge of science are often found here. 6 Below the Indexing are the Citations for the document. If the citation is blue, you can click it to see the record for that reference. You can apply or Edit Tags to documents here. You can search Tags. This feature allows you to combine records from many answer sets into one answer set. You can also add a tag (up to 00 records) under the Tools button on the toolbar. 7 You can add Comments to individual records as reminders about important information or as project identifiers. Copyright 06 American Chemical Society. All rights reserved.

8 Search by Author Name To begin, click Author Name. s For complicated names, try multiple searches and determine which search gives the best results. Under the Tools drop down, you can also combine answer sets. Enter as much of the name as you know. Only the Last name is required. Include the First and Middle names or initials to improve the search results. Enter punctuation (spaces, hyphens, etc.) as if you were writing the name. Replace special characters with equivalent character(s), e.g., ae replaces ä. For optimal retrieval, Look for alternative spellings of the last name is selected by default. Click Search. SciFinder returns a list of authors. The number of references associated with each name appears on the right. Click the box next to any name(s) you want to select and a checkmark appears. Click Get References. Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Create a Keep Me Posted (KMP) automatic alert if you want to know when new records for this author become available. See How to Create a Keep Me Posted (KMP) Alert for more information. Copyright 06 American Chemical Society. All rights reserved. Search by Company Name To begin, click Company Name. Enter the name of one organization into the query entry text box. Click Search. Create a Keep Me Posted (KMP) automatic alert if you want to know when new records for this author become available. See the Create and Manage Alerts (KMPs) guide for more information. Company Name Searching Guidelines SciFinder considers various spellings, acronyms, abbreviations, and related terms when retrieving results. It does not consider mergers and acquisitions. SciFinder automatically searches common synonyms and abbreviations. For example, entering Company or Co. returns the same results. Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Copyright 06 American Chemical Society. All rights reserved. 6

9 Search by Document Identifier To begin, click Document Identifier. Enter up to identifiers, one per line, in the query entry text box. Click Search. SciFinder ignores punctuation and accepts both two-digit and four-digit formats for years. Therefore, the search term 98:96 will retrieve both the PubMed ID 896 and the CAplus Accession Number 98:96. Select the document of interest when you review the answers. Searchable Document Identifiers Type of Identifier Accession number: A unique number applied to a record when it is created. It begins with the year followed by sequential numbering. Digital object identifier (DOI): an alphanumeric character string that uniquely identifies an electronic document over the course of its lifetime. Example CAplus: 0:700 MEDLINE: /jp08r Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Copyright 06 American Chemical Society. All rights reserved. 7 Search by Journal To begin, click Journal. Enter a Journal Name (required). Enter data in additional fields to retrieve more specific answers. Click Search. Create a broad search and then narrow search results by using refine and analyze options. Field Data Accepted Journal Name Full name, abbreviation, or acronym Abbreviations or acronyms must not contain spaces or punctuation Maximum of 0 characters Volume Number (8) or alphanumeric string (a) A Journal Name must be specified before a Volume, Issue, or Starting Page can be recognized Issue Number (6) or month (June) Starting Page Number (6), letters (iii), or alphanumeric string (m87) Title Word(s) Key words, a partial title or a full title Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Copyright 06 American Chemical Society. All rights reserved. 8

10 Search by Patent To begin, click Patent. One number can retrieve both a granted patent and an unrelated patent application. You can easily select the record of interest while reviewing the search results. Enter a Patent Number. Acceptable patent numbers include any number that identifies a patent, such as patent application numbers, priority application numbers, and patent numbers. Type of Identifier Patent Application Number Example WO 0- US9090 Priority Application US 996-0P Number Patent Number JP Alternatively, you can enter an Assignee Name or Inventor Name. Enter data in several fields to create a narrower search. Click Search. Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Copyright 06 American Chemical Society. All rights reserved. 9 Search by Tags A tag is a user-defined keyword that you can apply to references in one or more answer sets. When you save an answer set, the tag is saved with the associated reference. Search a tag to retrieve any references to which the tag was applied. To begin, click Tags. From the displayed list, select the tag that you want to search. SciFinder retrieves all of the records to which that tag has been applied. This feature allows you to pull references from several different answer sets and place them all into a new answer set. When reviewing your search, you can apply tags to records by selecting Add Tag from the Tools menu. In the dialog box, enter the key word(s) that you want to apply as a tag. After they are created, tags become searchable. Search a tag to create a new answer set that contains documents from different answer sets that have the same tag. Now what? After you click Get References, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with Reference Answer Sets. Copyright 06 American Chemical Society. All rights reserved. 0

11 How to Create a Substance Answer Set Select among five search techniques to find substances Substances can be described by multiple names or other characteristics, so SciFinder gives you the flexibility to approach a substance search from different starting points, depending on your research needs. No matter how you begin, your results are from the CAS REGISTRY SM, the most trusted and comprehensive collection of publicly available chemical substances in the world. Refer to How to Work with Substance Answer Sets for ways to evaluate the results and find the most relevant answers. To learn more about using SciFinder, consult the online Help or visit Types of Substance Searches On the Explore tab, under SUBSTANCES, you can search by any of the five options. Click Advanced Search to see criteria that you can add to a search to make it more specific. CXF is the file extension for saved structures and reactions in SciFinder. These options are available in Refine and Analyze, so you can also apply them later in your search process. Copyright 06 American Chemical Society. All rights reserved. Search by Chemical Structure To learn about structure drawing, refer to the online Help or the Introduction to the SciFinder Drawing Editor tutorial on cas.org. Select Chemical Structure. Click either the Java or Non-Java tab to select the type of Structure Editor that you want to use. Then click the picture of the structure drawing window to launch the Structure Editor. Non-Java is recommended. Draw your structure. Specify the type of structure search. Click OK to transfer the structure and type of search to the search page. Continued SELECT Exact Search Substructure Search Similarity Search (Queries cannot include variable groups, repeating groups or variable attachment positions) IF YOU WANT TO RETRIEVE The specific structure as drawn in the query, including: Stereoisomers Salts and mixtures Polymers with one exactly matching monomer Isotopes Tautomers The structure as drawn or as part of a larger molecule in which there is: Substitution at open positions Additional ring fusion Similar chemical structures containing: Positional isomers Different or fewer substituents Different ring systems Copyright 06 American Chemical Society. All rights reserved.

12 6 Click Search to retrieve the answers that meet your query requirements. 7 7 For Similarity searches, after you click Search, you will see a Similarity Candidates window. To select the degree(s) of similarity for your answers, check the box(es) of interest. Then, click Get Substances. Optional: Select Show precision analysis to include additional structure criteria in your search, as shown below: 6 Precision Analysis Window (Unrelated Example) Now what? After you click Search, SciFinder will retrieve the answers that meet your query requirements. To learn about working with the answers, please see the companion PDF document titled, How to Work with a Substance Answer Set. Copyright 06 American Chemical Society. All rights reserved. Search by Substance Identifier To begin, click Substance Identifier. Enter up to substance identifiers, one per line, in the query box. A substance identifier can be a CAS Registry Number or a chemical name. Simple chemical names, trade names, abbreviations and common names often result in relevant answers. Click Search to retrieve the answers which meet your query requirements. For complex, systematic names such as some IUPAC names, consider searching by the chemical structure. It is often easier to match a structure rather than it is to match all of the chemical symbols and punctuation exactly as it is entered into the database. Now what? After you click Search, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion PDF document titled, How to Work with a Substance Answer Set. Copyright 06 American Chemical Society. All rights reserved.

13 Search by Molecular Formula To begin, click Molecular Formula. Enter the molecular formula into the query box. Click Search. Click a to access context-specific online help. Click it next to Molecular Formula to see the help messages that provide many examples about how to search Molecular Formulas for polymers, salts and structure repeating units. Molecular Formula Query Guidelines Specify the full molecular formula; include the total number of hydrogens (Hill Order not required). For best results, it is useful to separate each element symbol and its count with a space. Capitalize the first character for multi-character symbols, and use lower case for the second letter (i.e., Si, Cl, Fe). You can search two isotopes: D = deuterium and T= tritium. Now what? Molecular Formula searches often retrieve many isomeric substances and it is necessary to narrow answers. To learn about working with the answers, please see the companion PDF document titled, How to Work with a Substance Answer Set. Copyright 06 American Chemical Society. All rights reserved. Search by Property To begin, click Property. Click the appropriate radio button to select either Experimental or Predicted property. Next, click the drop-down menu and select the specific type of property you want to search. Enter the value or range. Click Search to retrieve the answers that meet your query requirements. If your property search results in a large answer set, you can narrow it by specifying additional criteria using Refine or Analyze. Now what? After you click Search, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion PDF document titled, How to Work with a Substance Answer Set. Copyright 06 American Chemical Society. All rights reserved. 6

14 How to Work with a Substance Answer Set Easily identify and isolate substances of interest Quickly retrieve relevant information from the world s largest, publicly available source of substances and references. This guide provides an overview of some of the sort, refine and analyze tools for confidently evaluating and narrowing even a large answer set. From there, two clicks retrieve references or reactions associated with your substance of interest. For more detailed information and additional training resources, consult the online Help or visit Substance Search Results Exact and substructure answer sets are sorted by relevance. Click the drop-down arrow to select another sort option. The blue arrow indicates that the results are sorted from most to least relevant. Click the arrow to reverse the sort order. Default sort options vary depending on the type of search conducted. Molecular formula, property and substance identification searches are sorted by CAS Registry Number. Similarity search results are sorted by similarity score. Markush patent results are sorted from the newest to oldest reference. The number of retrieved substances and the number selected are displayed. To select an answer, click the box to the left of the answer number. Click the drop-down arrow for options related to selected answers. Copyright 06 American Chemical Society. All rights reserved. 7 Click Display Options to specify the number of answers displayed per page (, 0, or 0) and to select the number of columns to display. Use the page controls to navigate through your answer set. Each answer includes: The CAS Registry Number; it is a link to the Substance Detail page Active icons indicate the availability of: References for the substance Reaction data Chemical supplier information The chemical structure; the part that matches your query is red The molecular formula The CA Index Name (useful for government documents) Links to Regulatory information, Spectra and Experimental Properties, when available Mouse over a substance to access additional substance information and tools. Click the double blue arrow to access the additional search and export options shown here. Click the magnifying glass icon to launch the Quick View, a separate window that summarizes data about the substance (not shown) Close the Quick View window to return to the active session. Copyright 06 American Chemical Society. All rights reserved. 8

15 Substance Detail Click a CAS Registry Number on the answer page to open the Substance Detail page. It summarizes the available information for a substance. The display at the top of the page includes the CAS Registry Number, molecular formula, CA Index Name, Molecular Weight and some common properties for this substance. Other Names lists up to five chemical name synonyms. When more names are available, a Show More link is at the bottom of the list To explore details about a substance, expand a menu by clicking the arrow next to a content area. At the top of these menus are Expand All and Collapse All links Copyright 06 American Chemical Society. All rights reserved. 9 You can expand the menus to see more information about a content area, as shown here. In many cases, tabs provide convenient access to additional information. CAS Reference Roles indicate the function of a substance in the document. CAS Analysts have applied roles as part of the indexing process since 967. The Preparation role goes back to 907. Copyright 06 American Chemical Society. All rights reserved. 0

16 Narrow an Answer Set with Refine Options Click the Refine tab and click a radio button to select a Refine by: option. Specify additional criteria below the refine options. Click Refine. To Refine by Chemical Structure, click the thumbnail to re-open the Structure Editor. Modify the structure and click OK. The modified structure is then displayed in the thumbnail on the Refine tab. Click Refine and the answer set is narrowed based on the new criteria. Copyright 06 American Chemical Society. All rights reserved. Evaluate Answers with Analysis Options By default, the answer set is analyzed by Substance Role. Click the drop-down arrow to see the available Analyze by: options. Click Show More to see additional data, when available, or to select more than one analysis subset. Click the box to the left of a subset to select it. Sort by either Frequency (the default) or Natural Order (alphanumeric order). Copyright 06 American Chemical Society. All rights reserved.

17 Narrow an Answer Set after Analysis Click an Analyze bar to display that subset of answers. In this example, the answer set is analyzed by Bioactivity Indicators and Respiratory system agents (all). The analysis bar turns yellow. Other bars can also turn completely or partly yellow to indicate that substances from the selected bar are also present in other subsets. Click Substance Detail to see a summary of bioactivity and target indicator data, when available. Bioactivity Indicators are a predefined set of bioactivity terms for which relationships have been identified between substances and documents in the content. Target Indicators are a predefined set of protein, enzyme and other target terms for which relationships have been identified between substances and documents in the content. The yellow status bar indicates the answers that are currently displayed. Click Keep Analysis to make these answers your new answer set. Click Clear Analysis to return to your original answer set. Copyright 06 American Chemical Society. All rights reserved. How to Find Commercial Sources Need a Source for a Reagent? Let SciFinder Help Identify Commercial Sources Find your substance and then find commercial sources, pricing and availability information all from within SciFinder. You can designate commercial sources as preferred or non preferred and in many cases, link to their website to place your order. Get Commercial Sources To find commercial sources (also known as catalog information) for a substance, you can do any of the following: On the Substances toolbar, select Get Commercial Sources. Click the Commercial Sources icon (red flask with a yellow price tag). Mouse over a substance to get the blue box and click the blue arrows in the upper right. In the substance context menu that opens, select Get Commercial Sources. See How to Create a Substance Answer Set for more information on that topic. To learn about Refine and Analyze, see How to Work with a Reference Answer Set.

18 See Commercial Source Information SciFinder returns a list of commercial sources for the substance. By default, answers are sorted alphanumerically by Commercial Source. To select a different Sort by option, click the drop down arrow. Click the blue arrow to reverse the order. On the right side of the main toolbar, click to send all of the table data (including additional fields) to an Excel spread sheet. To set preferences for commercial sources, beside Set Preference, click the drop down arrow to select a status: Preferred, Non Preferred or No Preference. After you designate a source as Preferred or Non Preferred, subsequent commercial source displays will indicate that status. Sort by Preferred Sources becomes the default sort option. Click a commercial source name to see the Source Detail display. Copyright 06 American Chemical Society. All rights reserved. Focus on Commercial Sources of Interest to You Besides the Sort by options, you can use several techniques to focus on specific suppliers. Use the Analyze by options and select analysis bars of interest to narrow the answer set by the selected analysis options. Use the column titles to sort the data based on criteria of interest. Under Purchasing Details,click Order from Source to access the commercial source s website. Some commercial sources require you to create a login ID before they provide access to the information. Copyright 06 American Chemical Society. All rights reserved. 6

19 Manage Commerical Sources In Preferences, you can manage your commercial source information. In the upper right of any SciFinder window, Click Preferences. In the Preferences window, go to the My Commercial Sources section and click Review commercial source preferences. A list of your Preferred and Non Preferred Commercial Sources is displayed in the window. To remove a catalog from the preferred list, click the icon. After you create a list of preferred sources, they will be displayed at the top of subsequent answer sets and will be the default setting for Sort and Analyze. Copyright 06 American Chemical Society. All rights reserved. 7 How to Create a Reaction Answer Set Find all relevant reactions based on criteria you specify Search the world s largest, publicly available source of reactions and quickly find highly relevant results, no matter the size of your answer set. This How to Guide explains a variety of ways to design your reaction search. Refer to How to Work with a Reaction Answer Set to learn about tools and techniques to easily sort, organize and narrow your results and find the most relevant answers. For more training resources, consult the online Help or visit Begin a Reaction Search To begin, go to the left navigation pane and click Reaction Structure. Click either the Java or Non-Java tab to select the type of Reaction Editor that you want to use. Then click the picture of the reaction drawing window to launch the Reaction Editor. Click to access context-specific online help. Copyright 06 American Chemical Society. All rights reserved. 8

20 Draw the Reaction Draw your reaction. Use a Hydrogen, H, or a shortcut structure, such as NO, to block substitution at a site. Learn how to draw in the Reaction Editor with the following tutorials, available in the online SciFinder Help: Draw Structures Draw Reactions Select the type of reaction search that you want to conduct. Select... Variable only at the specified positions Substructure of more complex structures If You Want To Prohibit substitution at all atoms (except variables and R-groups) and prohibit additional ring fusion. Allow additional substitution and ring fusion. Click OK to transfer the reaction and type of search to the search page. on Stereo Searching CAS scientists report structure data as it appears in the original document. If no stereo is identified, then the molecule is listed as a flat (-dimensional) structure. If you search stereo bonds, you can miss relevant data that was listed in the literature only in a -dimensional format, whereas searching the flat structure will retrieve both -dimensional and -dimensional (stereo) structures. Copyright 06 American Chemical Society. All rights reserved. 9 Search the Reaction When you click OK in the Reaction Editor, your reaction and Search type are transferred to the reaction search page. (optional) Click Advanced Search to see additional search options. (optional) Select limiters, such as Number of Steps, to further restrict your search. Click Search. The limiters are available as part of the Refine and Analyze functions, so it is often advantageous to start with a broad search and narrow the answer set later. Now what? After you click Search, SciFinder will retrieve the answers which meet your query requirements. To learn about working with the answers, please see the companion document titled, How to Work with a Reaction Answer Set. Copyright 06 American Chemical Society. All rights reserved. 0

21 Other Ways to Create a Reaction Answer Set You can also create a reaction answer set after you get either reference or substance answers. After you get a reference or substance answer set, click Get Reactions on the toolbar. After you get a substance answer set, mouse over a substance until a blue box appears around it. Click the double blue arrows in the upper right, and then select either Synthesize this or Get Reactions where Substance is a > and select the reaction role for the substance. Copyright 06 American Chemical Society. All rights reserved. How to Work with a Reaction Answer Set Find all relevant reactions based on criteria you specify Quickly retrieve relevant information from the world s largest, publicly available reaction collection. This guide provides an overview of the tools in SciFinder that you can use to evaluate and narrow even a large answer set. From there, a single click retrieves references associated with your reaction(s) of interest. For more detailed information and additional training resources, consult the online Help or visit Reaction Search Results By default, answers are sorted from most to least relevant. Click the blue drop-down arrow to select other sorting criteria. : See the Newest Records First Accession Numbers start with the year when a record becomes available followed by sequential numbering (i.e., 0:9678). Sort by this option to see the most recent records first. Click the blue arrow to reverse the sort order. Click Display Options to specify the number of answers displayed per page (, 0, or 0) and to select whether the Overview is opened or closed by default. Hit structures are red. Click the flask below a structure to see commercial source information for the substance. Continued

22 Click the box beside an answer number to select it. You can work with selected items several ways, such as saving them or getting references for them. TM offers immediate access to full text PDFs for indexed patents and their patent families from major patent offices and includes page numbers for substances from covered patents. Learn more about this add-on product at Mouse over a structure to access additional substance information and search options. Click the blue arrows to see related search options. Click the magnifying glass to see the Substance Detail in a separate window (called a Quick View). Click the reference title to go to the Reference Detail page, or click the magnifying glass to open the reference information in a Quick View window. Copyright 06 American Chemical Society. All rights reserved. Refine to Narrow the Answer Set On the Refine tab, click a radio button to select a Refine by: option. Below the radio buttons, further define the refine criteria. Click Refine. The answer set is narrowed based on the criteria you specified. In many cases, a single step can have different stages. For example, stages occur when reagents are added sequentially, causing different reactions, but often without isolation of intermediates. Copyright 06 American Chemical Society. All rights reserved.

23 Group by Document or Transformation By default, answers are sorted by frequency. Click the drop-down arrow for other sort options. Group by: Transformation groups single-step reactions based on transformation types so you can quickly evaluate synthesis options and preferred pathways. Reactions can fall into more than one category. Unclassified single- and multi-step reactions (if any) appear at the end of the answer set. Group by: Document shows all the reference titles for the answer set, the total number of reactions associated with each title and a representative reaction for each title. You can run a Similar Reactions search when the link is available. This search uses the same reaction center and similar structural characteristics as your initial search. You select how narrow or broad you want the new search to be. Click the number of reactions to see just those reactions. Copyright 06 American Chemical Society. All rights reserved. Analyze to See Subsets of Information Click the Analyze tab. Click the drop-down arrow to select an Analyze by: option. Narrow results with bibliographic data using: Author Name Company-Organization Document Type Journal Name Language Publication Year Narrow results with reaction data using: Catalyst Number of Steps Product Yield Reagent Solvent The top ten subsets appear on the Analysis tab. When additional subsets are available, click the Show More button at the bottom of the tab to see a complete list or to select more than one subset. MethodsNow TM features step-by-step instructions for analytical and synthetic methods. This add-on product displays experimental details in easy-to-read table format and includes materials, instrumentation, conditions and more. Narrow results based on the availability of actual experimental details using: Experimental Procedure MethodsNow Continued Copyright 06 American Chemical Society. All rights reserved. 6

24 Your answer set is divided into subsets based on the analysis criteria. Click an analysis bar to display only the answers in a subset. The selected bar turns yellow. The yellow status message indicates the new display. To replace the original answer set with the selected subset, click Keep Analysis. To return to the original answer set, click Clear Analysis. Click to access contextspecific online help. Copyright 06 American Chemical Society. All rights reserved. 7 How to Save, Print and Export Answers Keep your SciFinder answers for future use Keep answer sets for future use with print, save and export capabilities. To generate a hardcopy of part or all of your answer set, use Print to create a.pdf file that can be viewed, saved and printed. Save your answers to the SciFinder server for future use or Export answers to your computer to use with other software applications or to share with colleagues. To access additional training resources on this and other topics, consult the online Help or visit Save, Print and Export: General Information You can Save, Print or Export reference, substance and reaction answer sets. In the upper right, click Save, Print or Export to launch a dialog window. The options in the dialog window will vary depending on the type of answer set and whether you are saving, printing or exporting. By default, all answers are saved, printed or exported. An option to save, print or export only selected answers is available. To select an answer, click the box to the left of an answer number. The following pages show examples of printing, saving and exporting answer sets. 8

25 Save Reactions Example Use Save to place a file of your reference, substance or reaction answers on the SciFinder server. The answers are saved with your SciFinder login ID so that you can access them from any computer. In the upper right, click Save. In the Save This Answer Set window, select the answers to save, enter a Title and an optional Description. Click OK to save the answers. The Save This Answer Set dialog window closes and you are returned to your active session. To place answers on your own computer or network, use Export. For a single answer set, you can save up to 0,000 answers. Copyright 06 American Chemical Society. All rights reserved. 9 Work with Saved Answer Sets Click the drop-down arrow on the Saved Searches tab to access all of your Saved Answer Sets, Keep Me Posted alert results and your search History. On the top navigation bar, click Saved Answer Sets to open the Saved Answer Sets dialog window. Saved reference, substance and reaction answer sets are available on separate tabs. You can click: A title to re-open the answer set Edit to make changes to the title or description Link to create a link that you can bookmark for quick access or send to colleagues who can open the answer set in SciFinder A checkbox and the select drop down arrow to Delete Selected If you select two or more answer sets, then the Combine Answer Sets button becomes active. Click it to open the corresponding window. You can combine two answer sets in one of four ways. Select the option of interest. If you select more than two answer sets, then only the Combine and Intersect options are available. Click the Combine Answer Sets button. The answers are merged and become your active session. Copyright 06 American Chemical Society. All rights reserved. 0

26 Print References Example The PDF document You can print references, substances and reactions. To begin, click Print in the upper right. In the Print dialog window: Select the answers you want to print: All, Selected or a Range. In the Format section, click a radio button to select the parts of the record that you want to print. Enter a Title. If desired, specify additional information to Include with your answer set (options vary depending on the type of answer set). Click Print to generate a.pdf file that downloads or opens in a separate window, depending on browser settings. Copyright 06 American Chemical Society. All rights reserved. Export Substances Example To store the file on the SciFinder server, use Save. Export answers for use with other software applications or to collaborate with a colleague. When you export, the file is stored on your computer. Click Export in the upper right. Specify the answers to Export. Specify the file format. See the table for descriptions of commonly used formats. The file formats and options vary, based on the type of answer set you have. Consult the online SciFinder Help for more information about exporting data. Under Details, specify a File Name, and, optionally, Annotation. The options in this section vary depending on the file format you select. FILE FORMAT.ris.akx.sdf PURPOSE To export references for use with citation management software (check your application to confirm which file format to use) To export data for collaboration with other SciFinder users To export structures and substance identifiers to a file format readable by some molecule database programs; structures are represented in molfile format Click Export. The file is placed into your download folder or you are prompted to save it, depending on your browser settings. You are returned to your active session. Copyright 06 American Chemical Society. All rights reserved.

27 Additional Training Materials and Online Help Additional information about SciFinder are available in the online help or in additional training materials at Japanese Help Copyright 06 American Chemical Society. All rights reserved. Help Desk: Contact JAICI (Japan Association for International Chemical Information) Hours: 9 a.m. :00 p.m. Standard Time (Monday Friday) Phone: , (Technical Service) Fax: E mail: support@jaici.or.jp (Technical Service) Internet:

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