User Guide
The mention of commercial products, their sources, or their use in connection with material reported herein is not to be construed as either an actual or implied endorsement of such products by the Department of Health and Human Services. This presentation reflects the views of the author and should not be construed to represent the views or policies of the Food and Drug Administration.
| Version | Description of change | Author | Effective date |
|---|---|---|---|
| 1.0 | GSRS v3.0 | FDA GSRS | November 19, 2021 |
| ------- | ---------------------- | --------- | ------------------ |
| 2.0 | GSRS v3.1.1 | FDA GSRS | October 28, 2024 |
| ------- | ---------------------- | --------- | ------------------ |
GSRS is a database of substances, which are real things that can be definitively described. The definition of the substance makes it unique. GSRS uses various models to capture the definitions. Scientific experts may argue that some of the models listed below are part of another model rather than one of their own. To avoid ambiguity, set forth here on, substances are categorized by GSRS according to ISO 11238 and in such a way that is conducive to database systems. Listed herein are substances that would fall into each model. There are many ways to access GSRS.
- Search by UNII, name, or unique identifier, see FDA GSRS UNII Search Service
- Search by UNII, chemical structure, sequence (protein or nucleic acid), name, or unique identifier, see Public NIH GSRS Database
- Developers and informaticians, see https://gsrs.ncats.nih.gov/#/
To this end, this guide explains how to browse, search, and register a new substance (chemical, protein, nucleic acid, polymer, structurally diverse, mixture and concept) in GSRS. Carefully read the guide to ensure the correct form is selected when registering substances. Note that features will vary depending on your instance of GSRS. Some instances have forms for registering products, applications, and impurities, which are not covered here.
Registration forms for the following substance classes are available: • Chemical • Protein • Nucleic acid • Polymer
The homepage contains a blue menu bar on the top that is accessible from all webpages, a Quick Links panel on the left, a query field to search substances, count of each substance type, and links to resources. The top blue menu bar known as the Navigation Pane and the Quick Links panel are accessible from all pages of GSRS.
The blue Navigation Pane located at the top includes the following:
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Home button. Navigates back to https://gsrs.ncats.nih.gov/ginas/app/ui/home
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Menu button. Expands to display options to register, browse, and search for substances.
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Browse Substances button. Browse all GSRS records
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Register
- Chemical – small molecules
- Protein – macromolecule containing one or more amino acid chains
- Polymer – chemical polymers of known physical-chemicals properties and characterized composition
- Nucleic Acid – macromolecules containing nucleotides chains
- Structurally Diverse – whole or part/fraction of an organism (animal, plant, or microbe)
- Mixture – substances isolated or synthesized together
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Search drop-down menu expands to display options:
- Advanced Search - Search all data fields and structures
- Bulk Search - Enter more than one query by UNIIs, names, identifiers, and/or InChI Key
- Structure Search - Search by chemical structure; global similarity, substructure, flex, flex plus or exact search
- Sequence Search - Search by amino acid or nucleic acid sequence; global and partial sequence search
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Search Substances. Text field for querying by UNII, name, identifiers, code, or InChI Key
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Login. Login based on your GSRS instance. It may be hidden if your Agency is using single sign-on.
The Quick Links panel located on the left includes hyperlinks to browse, search and register different types of substances. Note: The Quick Links panel may be hidden when web browsers are not maximized. Click on the right arrow icon to expand the panel.
The following resources are available on the homepage:
- GSRSFind Excel tools - GSRSFind is an add-in for Microsoft Excel that gives a user access to data in GSRS for both search/browse and creation/modification purposes. (Note: Write access requires valid credentials!) GSRSFind can augment an existing spreadsheet with data from GSRS. For example, the tool can extract data from GSRS to add chemical structures to a list of UNIIs and much more.
- GSRS User Guide - The GSRS Data Dictionary is a comprehensive spreadsheet of all properties of the substance object used by GSRS. You will find descriptions, relative paths, data types, and more for every property present in the GSRS substance model. *** GSRS Data Dictionary** – a comprehensive spreadsheet of all properties of the substance object used by GSRS. You will find descriptions, relative paths, data types, and more for every property present in GSRS substance models.
Only users with elevated permissions will have access to the registrars page and can access registration forms. Start by clicking the Login menu located in the upper right-hand corner of the website. Log in with your username and password. Users with single sign-on authentication method will log in automatically. Options to browse, search, and register substances, applications, and products are available here as well as on the Quick Links and Navigation Pane.
The Browse Substances feature lists all substance records in GSRS. The webpage three main features to help you find and filter records:
- Facets View (left-hand pane)
- Header and footer with viewing options (top and bottom)
- Substance records
The Facets View allows you to view filters related to specific types of records, such as substance codes and organisms. This feature is only available to users who log in. It is in the upper left-hand corner under the GSRS logo. The initial view is set to Default. You can change the view by clicking the down arrow to open the drop-down menu.
Facets are available to help refine the search. Expand facet groups by clicking the down arrow/caret highlighted above. The number of substance records that match the filter criteria are shown to the right. To the left of each filter category name is a green checkbox; check the box of the criteria you want and click Apply. The browser will refresh and reveal those records.
By default, the filters are applied as “Any Match” and will return all records that match any one of the selected options. When selecting more than one facet within a group, the option “All Match” will appear. The All Match indicates you only want records that match all of the selected criteria.
Each group has a text field to allow you to type and search for facets by name. This feature is useful when a group contains numerous names that are not explicitly displayed. Click on “More…,” located at the bottom of the displayed list. Ten more facets will appear. Similarly, “Show Less” will hide 10 facets.
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A header is located on all pages that list more than one substance. The header includes advanced viewing and search features.
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Facet applied to query -
Click on the trash can icon to remove a filter -
Go to Advanced Search by clicking on the pencil icon -
Reset button removes applied filters
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Record viewing options:
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List -
Full -
Tile
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Sort by:
- Relevance
- Display Name, A-Z
- Display Name, Z-A
- Least References
- Most References
- Oldest Change
- Newest Change
- Highest Molecular Weight
- Lower Molecular Weight
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Total number of records returned from your query written as a – b of n, where:
- a is the starting item number of the page
- b is the ending item number of the page
- n is the total number of records returned.
- This feature is also located at the bottom of the webpage.
- Paginators. Navigate by:
- Items per page. Options available range from 5 to 100 items per page
- Sequentially using arrowhead icons:
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Jump to first page -
move back one page -
move forward one page -
Skip to last page
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- Typing the page number. This feature is also located at the bottom of the webpage.
- “Search Within Results” text field. You may search within the results by entering a name or part of a name. Wildcards (e.g., *) and many other query symbols are allowed.
Quick commands are available below the image of chemicals structure and the substance logos.
Download- Chemicals – Molfile, JSON
- Protein –Fasta, JSON
- Polymer – Molfile, JSON
- Nucleic Acid – Fasta, JSON
- Structurally Diverse, Concept, Mixture, Specified Substance Group 1 - JSON
Search- Chemicals – transfer the structure to the Structure Search interface; there is right click option to open in new tab/window.
- Protein – Sequence Search; select subunit Similarity Search
- Polymer - transfer the structure to the Structure Search interface
- Nucleic Acid - Sequence Search; select subunit Similarity Search
- Search not applicable for Structurally Diverse, Concept, Mixture, Group 1 and Group 3 Specified Substance
EditRegistrars and users with elevated privileges can edit substance definition and details.
Copy- Copy Substance to New Form for the whole substance record
- Copy Definition to New Form to get the definition to register a new substance
Users with an account have the option to Export substance records from queries.
Many file formats are available for export.
- Tab-delimited (.txt)
- Comma-delimited (.csv)
- Excel (.xslx)
- GSRS bulk, gzipped JSON (.gsrs). These files are intended to be imported into another GSRS instance rather than unzipped.
- SPL term validation (.xml). Export feature file extension will be .spl.xml. You can change the file extension to .xml and it will not corrupt the file.
- Legacy SRS dictionary (.dic)
- Chemical Structure, SD File (.sdf)
- Codes only, tab-delimited (.txt). File extension of export will be .codes.txt. You can change the file extension to .txt and it will not corrupt the file.
- Names only, tab delimited (.txt). File extension of export will be .names.txt. You can change the file extension to .txt and it will not corrupt the file.
- Relationships, tab-delimited (rel.txt). File extension of export will be .relationships.txt. You can change the file extension to .txt and it will not corrupt the file.
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Add to List icon allows you to save search results. Available to logged in users.
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Click on Export icon
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Select desired file type of the download
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The Export Preset Options by default is set to PUBLIC_DATA_ONLY. For private records select the “Include Private Data” box.
To change export parameters:- Click on drop-down arrow to view and change options
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Click Remove Preset icon to remove options selected -
Click on Edit Preset Options for advanced export options.
Options are divided into three categories. This guide will not provide extensive details for each. Carefully read all the factors if you choose to change them. Otherwise, use the default settings. Remember that the data that you export can be curated in a separate editor.
- Expander. Factors that control the behavior of a Java class that appends related objects when examining a data object before the object is shared
- Scrubber. Factors that control the behavior of a Java class that removes non-public parts of a data object before the object is shared
- Exporter Settings. Options listed are based on file type selected. Some file types do not options.
- Buttons for saving and discarding changes to parameters:
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Cancel or click out of window to exit -
Hide Preset Options to hide options -
Discard Unsaved Changes -
Save New Config -
Save Changes
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- Set file name in “Please enter a file name:” text box or use default name.
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Click Export icon to export. Large downloads need time to compile the records. You can continue using GSRS while waiting. -
To check on status of the export, go to the user icon in the upper right-hand corner of the webpage - Click on User Downloads
- Status will say “Export complete” when it is ready
- Click on Download icon
GSRS supports several means for searching substances based on user-specified criteria. Users can search by text using a UNII, name, other unique identifiers. Molecular searches using a substructure of a chemical, part of a protein or nucleic acid sequence, similarity (i.e., global), exact, and flex queries are also possible. Furthermore, our advanced search feature allows you to search using a combination of text, structure, and/or attributes.
Users may search for substance by text using the text field for queries located in the blue Navigation Pane located at the top of every page. This text field for allows you to query by UNII, name, codes, InChI Key, and many other types of unique identifiers.
GSRS is a chemically aware system and can make use of chemical structure formats for searching and registration.
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Go to the blue navigation pane located at the top of every GSRS page
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Click on the Menu icon
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Scroll down to Search
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Scroll over and down to Structure Search. This will take you to the Structure Search window. https://gsrs.ncats.nih.gov/ginas/app/beta/structure-search
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Use the chemical drawing tools to draw or import a chemical structure in the structure search window. There are many ways to import, draw or obtain a machine-readable structure. The four main ways to import structures are:
a) Draw Structure b) Get Structure from Name c) Load Image d) Import Structure from Molfile or SMILES
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Select search type: Substructure, similarity, exact, flex, flex plus
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Click Search icon
- Draw a chemical structure directly into the structure editor using the tools.
- Select search type
- Click Search icon
- Below the structure edit, enter the substance name in the search field
- Select magnify glass
- Select one of the matching substances (this example selects the one in the red box below).
- Select Apply Structure to transfer structure to editor
- Verify the chemical structure and edit if needed
- Select search type
- Click Search icon
GSRS can convert images to structures when it is pasted onto the canvas
- Copy (ctrl+c) high resolution (i.e., clear) image of chemical structure or use a snipping/screenshot tool to load the structure image into your clipboard
- Click on canvas (canvas border will turn blue),
- Paste image by holding (ctrl+v)
- Alternatively, drag and drop a local image file to the structure editor window.
- Verify the chemical structure and edit using the tools if needed.
- Select search type
- Click Search icon
Copy/Paste directly into structure search drawing window.
- Copy (ctrl+c) molfile contents or SMILES string from a file or chemical drawing software.
- Click on structure search drawing window. The border will turn blue indicating it is ready to receive data.
- Paste (ctrl+v). Structure will appear in the window
- Select search type
- Click Search icon
Acceptable file formats are .mol, .smile, and .smi.
- Click on Import icon
- Select Browse
- Navigate to structure location (where it is saved on your computer) and select the file.
- Click on Import icon
- Verify the chemical structure and edit using the tools if needed.
- Select search type
- Click Search icon
The option to export is available for chemical structures in the GSRS drawing window.
- Click on Export icon. The export window will open.
- Select the desired format, Molfile (.mol) or SMILES (.smi), by clicking on the tabs.
- Export options
a. Copy/paste molfile contents or SMILES string from text field
b. Click Export icon
This type of query is useful for finding a set of chemicals that share a common feature (i.e., substructure, motif, substituent, alert). Simply input a chemical feature of interest into the structure search window. GSRS will ingest the feature and searches for substances that contain that substructure. This substructure will be highlighted in blue for substances returned in the query.
Complex chemical structure searches that contain attach points, query atoms, and more are supported by GSRS. To access these facets:
- Hover over an atom of interest. It will turn lime green.
- Right-click the atom
- Scroll down to Attach Point, Query Atoms, and Query.
- Move the mouse over to the right arrowhead to view options.
- Select query criteria or type in features when prompted
The chemical structure similarity feature performs global similarity searches. The similarity is calculated using chemical fingerprints and applying the Tanimoto-Jaccard similarity equation. Therefore, a similarity cutoff value is displayed and adjustable. For example, a Tanimoto-Jaccard coefficient of 0.5 means that the chemical fingerprints of the query chemical and a different chemical have in common 50% of their fingerprints. Similarly, 0 means no fingerprints in common and 1 means both chemicals have all the same features. Keep in mind that 1 does not necessarily mean identical substances since the fingerprints may not capture every single feature. A similarity cutoff of 0.8 is recommended for the best results (i.e., similarity must be greater than 0.8). The lowest coefficient by default is 0.4. Slide the scale left and right to adjust and click search.
The exact search feature, as the name implies, searches for an exact chemical. The tautomer will also be returned, if any. This type of search is useful for looking up an identical structure. Note that an exact match on structure does not necessarily mean that the definitions are equivalent, as there are other defining attributes besides the chemical structure.
The flex search feature enables you to find chemicals of different stereochemistry or configurations, isotope number, salts/solvates, hydrates, tautomers, and mixtures. Note if a salt/solvate or hydrate is explicitly included in the search, then neutral and anhydrous chemicals will not show in the results.
The flex plus feature performs a search of only a moiety and ignores stereochemistry.
For example, a Flex Plus structure search of atorvastatin calcium trihydrate UNII 48A5M73Z4Q would ignore the stereochemistry, calcium salt, and water molecules. The results should include atorvastatin of various stereochemistry, salts, and hydrates. This eliminates the need to remove ions, water, and/or salts in the query.
GSRS supports sequence searches to find proteins and nucleic acids. The query sequence is compared to existing records of DNA, RNA or amino acid sequences using a Basic Local Alignment Search Tool (BLAST)-like alignment search.
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Go to the blue navigation pane located at the top of every GSRS page
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Click on the Menu icon
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Scroll down to Search
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Scroll over and down to Sequence Search. Sequence search page will open.
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Copy the sequence of the protein or nucleic acid you want to find. Note: For proteins, ONLY USE ONE-LETTER CODES. (e.g., The one-letter code of Alanine-Cysteine-Aspartic acid is A-C-D.)
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Paste the sequence into the text box
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Click on clean sequence button. This will remove spaces, dashes, numbers, and delimiters from the text box. (e.g., A-C-D will convert to ACD in the window.)
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There are three parameters that need to be set:
a. Search identity cutoff. The default Search Identity cutoff is 0.9. The recommended cutoff is 0.98.
b. Cutoff type: Contains Alignment Match or Global Alignment Match
c. Sequence type: Protein or Nucleic Acid
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Click Search
The search identify parameter is the similarity cutoff value between the query sequence and records in GSRS. The value is adjustable. The default cutoff value is 0.9. The recommended cutoff is 0.98.
Contains Alignment Match searches for specific sequences (proteins, RNA, DNA) within chains. This kind of search is useful when searching for a relatively short sequence motif which may be found in a much larger sequence with a few small edits. The score for this alignment is based on how closely the full query aligns with a portion of the target sequence. Searching for a small sequence may return much larger sequences. Searching for a large sequence will not return much smaller sequences. The alignment score is based on the global alignment score for the isolated section of the target rather than the whole chain.
This sequence alignment search type searches for substance sequences (proteins, RNA, DNA) which are similar to the complete query. This kind of search is useful when searching for a complete sequence (e.g. a protein subunit, peptide, oligonucleotide, etc.) where the goal is to find a substance with a nearly exact complete sequence match. This can be useful in finding potential transcribing errors and typos on existing protein and nucleic acid substances as well as helping to find analogs to a given substance. As with all sequence search types, the search is done across all subunits within a given sequence-containing substance (proteins and nucleic acids). Alignment scores are based on the Levenshtein edit distance between the query and target, divided by the length of the larger sequence.
Sequence type indicates whether you want to search for a protein or nucleic acid. Select protein for an amino acid sequence in the text field. Likewise, nucleic acid for a nucleotide sequence.
Matching records will be displayed with additional details about how the records matched the query sequence. The similarity metrics are:
- Identity
- Local
- Sub
- Matched – number of amino acids or nucleotides that are the same
- Target sites – position of amino acids or nucleotides that align.
- Sequence alignment - amino acids or nucleotides are aligned to show overlap
Advanced search allows you to search all data fields and substances There are few ways to access Advanced Search:
- Click on the Menu bar next to the Global Search bar, select Advanced Search
- From the top Navigation bar, scroll down to Search, then select Advanced Search
- Quick Links menu left pane, select Advanced Search
Bulk Search allows you to search Identifiers fields and substances There are few ways to access Advanced Search:
- Click on the Menu bar next to the Global Search bar, select Advanced Search
- From the top Navigation bar, scroll down to Search, then select Advanced Search
- Quick Links menu left pane, select Advanced Search
You can quickly transfer a chemical structure found in GSRS to the structure search window.
- Go to the chemical of interest
- Click on the magnify glass located underneath the image of the chemical structure
- Click on the “Search Structure” pop-up message. The chemical structure will import in the structure search window
- Modify the structure using the drawing tools, if needed
- Select the search type
- Click Search icon
- Transfer a structure found during a text search or browse session using the results pane search icon.
- From an existing GSRS substance record, you can transfer a sequence found during a search or browse session from the browse results pane to the Sequence Search screen.
- From your substance, select the magnify glass
- Select the subunit (if more than one)
- The sequence search screen will be displayed and populated with the selected subunit and default matching criteria.
The minimal requirements* to complete a registration form are:
- One Definitional Reference. See Appendix II. Examples of Definitional References.
- One Name. Appendix III. Examples of Names and Type.
- Unique molecular composition or taxonomy
REMINDER: Search for the substance in GSRS before registering to avoid entering duplicates.
*While the above are the minimal requirements to submit a substance, more information is needed to verify the identity. Registrars will double-check the data inputted. Unique substance definitions that can be cross-referenced to reliable sources will receive a UNII.
Before registering, determine if there is enough information to deem the substance unique.
- Go to the Overview section located at the top of every registration form.
- Go to the Definition Type field. Click on the drop-down arrow. Two options are available. Select one of the two:
- a. Select Primary. Go to step 3.
- b. Select Alternative.
- i. Definition Level will change to Primary Substance field.
- ii. Click in the Primary Substance text field. Simply start typing the name of the substance. A menu will autosuggest names. Select the name. Click on the magnifying glass icon. Go to step 4.
- Go to the Definition Level field. The default level is Complete.
- Confirm or change the Record Level Access.
- a. Proprietary/Confidential. Access is set to PROTECTED by default. The padlock icon is locked.
- b. Public. For publicly available substance definitions, click on the padlock Record Level Access icon, and uncheck the PROTECTED box. The padlock icon will become unlocked icon.
- Go to Definitional References region located at the bottom of the Overview section. The region will turn light grey as you hover over it. Click on it to expand the region. This will reveal references if any have been added.
- Click on Create new (+) to add a reference. The required fields are Source Type and Source Text/Citation. See Appendix I. Examples of Definitional References for examples. Note: If you have entered at least one reference in the form prior to filling out this section, you will have the option to reuse a reference.
- Click on Source Type drop-down arrow. Scroll is on the right. Scroll up and down to view all sources.
- Click on Source Text/Citation text field. Enter the citation.
- Confirm or change the Access. The default access does not have any restrictions. The padlock icon is be unlocked.
- a. To protect the reference, click on the Access unlocked padlock icon. Check the PROTECTED box. The padlock icon will become locked icon.
- b. For publicly available substance definitions, check the Public Domain box. Make sure the Access padlock icon in unlocked. Go to the Tags field. The sources tags menu will appear. Scroll to down and select PUBLIC DOMAIN RELEASE or simply start typing and the filed will autogenerate the tag. click on the padlock Record Level Access icon, and uncheck the PROTECTED box. The padlock icon will become unlocked icon.
- Click Save.
Primary indicates that the data in the form describes the molecular composition or taxonomy of the substance.
Alternative is used to indicate there another model can be used to describe the substance; however, it is less preferred from a databasing perspective. This type can only be used with a Primary substance. Once Alternative is selected a Primary substance field will appear.
Primary Substances records contain information that best describes the substance. Alternative definitions and other relationships can be mapped to the primary substance.
In plain terms, the primary substance is what you think it is. See melanotan II and its alternative definition for example. The primary substance is a chemical. The alternative definition is a protein. This allows us to capture the chemical structure, amino acid sequence, and modified amino acids together under one record.
Complete indicates the information entered in the registration form provides enough precise detail to distinguish the substance as unique. The molecular composition, a physical-chemical property, or a description that defines the substance is provided.
Incomplete indicates more information is needed. This may be used when you encounter a substance and are in the process of verifying the identity.
Substances with data stored as file types other than JSON or non-standard JSON formats that were imported into GSRS have been deemed INVALID DEFINITIONS. Typically, the scenario applies to legacy datasets. The current GSRS interface may not be able to properly read the data. Registrars need to manually edit the JSON object contents in the registration form.
Representative indicates the definition represents a generalized assumption about the substance. These substances may exist in an amorphous state or their molecular composition slightly varies from sample to sample (naturally occurring inorganic polymers, modified natural products). Substances maybe registered using the Concept form and upgraded to a different class as more information is received (e.g., cosmetic ingredients with vague definitions)
All names, codes, relationships, properties, etc. should be cited. The References section automatically appends each created reference. Add, update, or remove references when appropriate. You may reuse any reference, including the definitional reference, when citing information. Avoid “Creating new (+)” references when they can be reused. Be sure to check the Public Domain checkbox for all public references. Lock confidential or proprietary references by clicking on the Access padlock icon and check PROTECTED. See Appendix I. Examples of Definitional References for examples.
The Names section accommodates multiple names, synonyms, and codes. A minimum of one name is required for every record. By default, the first name entered is the Display Name (DN). The Display Name should be one that best describes the substance or the commonly used name. You may change it by clicking the DN button next to Name text field.
Note: GSRS used to standardize all names uppercase and the brackets, if any, to parentheses. Names in this format can still be found in GSRS. However, please follow the naming rules described herein going forward.
- Scroll down to the Names section.
- Click on the Add Names (+) button.
- Enter the name (required) in the text field and format names according to Type. Note: GSRS used to standardize all names uppercase and the brackets, if any, to parentheses. Names in this format can still be found in GSRS. However, please follow the naming rules described herein going forward.
- Click on the drop-down arrow and select a Type (required). Common Name is the default for any new name. The Type must be changed if the name being entered into GSRS is a Code, Systematic Same, etc.
- Add a reference. Then, click Save.
- a. Click on the Create new (+) button or
- b. Click the Reuse (+) button. Reuse Substance References window appears with a list of previously used references. Select using the Apply checkbox(es) on the left.
- Confirm or change access.
- a. Access to the name is public by default.
- b. For proprietary names or to keep the name confidential, click on the padlock Access icon, and click on the PROTECTED checkbox. The padlock icon will become a locked icon.
- Click on the Add Names (+) button to add more names. Repeat steps 3-7.
Tip: All names require a reference (i.e., where the name was found). There is a Apply to button to the right of the reference that allows you to apply a reference to all names at one time or all names without references.
The Languages field indicates the origin of the name. English is the default language. Change Language
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Click the (x) icon to remove English.
- Click inside the Languages field to view the Language menu.
- Scroll is on the right. Scroll up and down to view all Languages. You may also type the first letters of a language to see it is available.
- Select a language.
The Domains field denotes the type of product (e.g., biologic, drug, cosmetic, etc). This is done when adding an Official Name to the document. Other types of names, such as a code or systematic name, do not need a Domain tag. Update when known. You may leave blank if you are unsure.
Change Domains
- Click inside the Domains field to view available options.
- Scroll is on the right. Scroll up and down to view all domains.
- Select a domain
The jurisdiction indicates the language of origin or the country, region, territory, etc. where the substance was named and is commonly used. The United States may be used as the jurisdiction when the name is used globally.
- Click inside the Jurisdiction field to view available options.
- Scroll is on the right. Scroll up and down to view all jurisdictions.
- Select a Jurisdiction.
Examples of types of names and format
An official name is designated by an organization or governing body such as INN, USAN, JP, etc. The format is proper case (i.e., First Letter of All Words Capitalized). The language, domainand jurisdiction should be added too, especially when the name is not in English (e.g., The drug name is 艾瑞利, the language is Chinese, the jurisdiction is China). It is inferred that the language is English and the jurisdiction is the United States if these fields are left blank. The United States may also be used as the jurisdiction when the name is used globally. Instructions
- Scroll down to the Names section.
- Click on the Add Names (+) button.
- Enter the official name of the substance in the text field. The format is proper case (i.e., First Letter of All Words Capitalized).
- Go to Type and click on the drop-down arrow. Select Official Name. This will review the Naming Organizations field that was hidden.
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The Access padlock icon should be unlocked by default and indicates the name is public. Select PROTECTED, when necessary.
- Add a reference. Then, click Save.
- a. Click on the Create new (+) button or
- b. Click the Reuse (+) button. Reuse Substance References window appears with a list of previously used references. Select using the Apply checkbox(es) on the left.
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Click on the Naming Organizations heading or within that region as shown in the figure below. This will expand the field.
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Click on the (+) icon to add a naming organization.
- Under the Naming Organization field, click on the drop-down arrow. Scroll is on the right. Scroll up and down to view organizations.
- Select the organization.
Brand Name is a name marketed under a proprietary, trademark-protected name (e.g., Brand names such as TYLENOL®, Mucinex®, LIPITOR®, Advil® should be registered as TYLENOL, MUCINEX, LIPITOR, and ADVIL, respectively.) The uppercase format makes the name discernable and promotes efficient queries.
Code names are assigned to substances and products for registration purposes or to mask the identity of a proprietary subject. Typically, codes should be standardized to uppercase letters, a hyphen in between, then numbers (e.g., LETTERS-123).
Chemical Abstracts Service (CAS) is a division of the American Chemical Society that deals with chemical information.
A CAS Registry Number® (CAS RN®, CAS Numbers) is a unique code that they assign to chemicals and classes of chemicals. While CAS numbers are codes, they should be listed in the separate [Codes](fill in URL later) section of the registration form.
Codes found in CAS SciFinder® under the their Other Names and Identifiers section will be listed in uppercase letters, space in between, then numbers (e.g., LETTERS 123). The dash typically found in codes names are removed in SciFinder®. When capturing these code names in GSRS, standardize to uppercase letters, replace the space with a hyphen, followed by numbers (e.g., covert LETTERS 123 to LETTERS-123; CI 981 to CI-981).
NSC Numbers were originally known as Cancer Chemotherapy National Service Center numbers. These number are now managed by the NCI Developmental Therapeutics Program (DTP). To preserve the numbers and improve interoperability, NSC numbers are listed in the Names and Code sections of the registration form.
Common names are names used globally to refer to a substance. It is usually short, unique, and easy to recognize. Common names also include generic names assigned by INN, INCI, and/or USAN. Except for ones assigned by INN, common names should be formatted using sentence case, where the first letter of the name is capitalized and all other letters are lower case (e.g., Isopropyl alcohol). INN use all lowercase letters. Furthermore, names given by an organization need source tags (e.g., iloprost [INN]). See source tag section.
The systematic name of a chemical is derived directly from the molecular structure using rules, such as an International Union of Pure and Applied Chemistry (IUPAC) name. Likewise, the chemical structure can be created from the name. The systematic name should be formatted using sentence case (e.g., 2-Propanol).
Source tags are added to names to enable rapid data retrieval. They are also used for naming conventions that use special cases and/or indicate the name was given by an organization (e.g., iloprost [INN]). Use square brackets and upper case (i.e., Name [SOURCE TAG]) when referencing with source tags (e.g., [USP], [EP], [WHO-DD], [INCI], [EP IMPURITY]). This enables the standardizer to identify the source tags at the end of names, which are used for indexing. Must be at the end and a space before the open bracket.
Example of naming organizations, format, source tag, and example
Codes are identification (ID) numbers assigned to substances typically for cataloguing, databasing or registration purposes. Unlike code names that are used to mask the identity of a substance during research and development or assigned when a name has not been chosen yet, codes described here are typically autogenerated by an organization and are unique. The Codes section accommodates multiple codes. By default, the section is collapsed, but it can be expanded to add and view more codes. There are four main parts of a code are Code System, Type, code, and reference.
Entering codes
- Scroll down the form to the Codes section.
- Click on Add Codes (+) button.
- Enter the Code System. Click on the drop-down arrow and scroll up or down to view all.
- Enter the Type. Click on the drop-down arrow and scroll up or down to view all.
- Enter the Code. Click on the drop-down arrow and scroll up or down to view all.
- Add a reference. Then, click Save.
- a. Click on the Create new (+) button or
- b. Click the Reuse (+) button. Reuse Substance References window appears with a list of previously used references.
- Confirm or change access.
- a. Access to the name is public by default.
- b. For proprietary names or to keep the name confidential, click on the padlock Access icon, and click on the PROTECTED checkbox. The padlock icon will become a locked icon.
- Click on the Add codes (+) button to add more codes. Repeat steps 2-7.
- Click on the Validate and Submit button located at the top of the form. Resolve error and warning messages, if any.
- Click on the Submit button.
Instructions Pending
The Code System is often an organization, the acronym of an organization, or the name of a database.
The Type provides additional information about the definition of the substance
The primary code is an ID number that is linked to the accurate definition of the substance.
Alternative indicates that the code is synonymous with the Primary code. It is often used for code that is commonly used but the molecular description attached to the code is not accurate.
Superseded indicates the code was once used to identify the substance and is no longer used. However, for archival purposes, GSRS is capturing the code.
Non-specific stereochemistry indicates that there are chiral centers of the chemical are not defined. Do not use this type for a racemic chemical.
Non-specific stoichiometry indicates that the number of molecules are not explicitly stated.
The code is the identifier and is unique within the code system.