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Compliance Checker


User Guide

This manual serves as User Guide of Compliance Checker.

Login

The login window:

Users can have different privileges - i.e. roles - that should be configured by the admin.


Clicking the About button

you can control the actual Software version and the installed Knowledge base version

The Show history links drive you to the History of Changes of the Software and the Knowledge base, respectively.


Checking and reporting

Below you can find the description of the different checking modes and the application possibilities of different checking and reporting options.

There are two main ways to check if a compound is controlled or not: Single check (for single compounds) and File check for multiple compounds at once.

Single check

This check type gives you a very quick response to the question whether the substance of interest falls under any regulation or not.

Click to open the Single check panel.

Substance input

You can choose between two input modes:

  • Draw molecule: draw the structure in a Marvin JS window, click OK when done.
  • Text: type or paste the IUPAC or common name of the molecule in the text box and the molecular structure appears in the panel above. As text recognition is instantaneous, the structure appears and changes dynamically as typing continues. You can also use any molecule file formats that can be imported by Marvin JS. (E.g., CAS Registry Number®, SMILES, MOL, SDF, MRV and even binary formats like SKC and CDX.

Regulation categories

Regulation categories are the unique regulations, the legislation of a country or an international organization/association like the European Union or the United Nations.

Category examples:

AT Suchtgiftverordnung Anhang I

CH Swiss Controlled Substances Act (BetmVV-EDI) Narcotics List A

EU REGULATION (EC) No 273/2004 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 11 February 2004 on drug precursors ANNEX I

United Nations Single Convention on Narcotic Drugs 1961 Schedule I

Grouping of these categories serves to make easier to select regulations against which the actual compliance checking will be run.

We provide a built-in grouping of the categories from the point of view of the countries, beside this grouping, the possibility to create user defined category groups is also supported. User defined category groups are called category groups.

Countries are built-in category groups in Compliance Checker and cannot be modified by the user.

Each country as category group consists of the followings:

  • legislation of the given country with their national regulations.
  • legislation of international organizations/associations with regulations that are in force in the given country.

Category groups are not present in a freshly installed Compliance Checker. The Administrator (and the Content manager) can create, edit and delete Category groups according to their local needs. Logging in as administrator, new category groups can be created by selecting the required Categories and/or the Category groups one-by-one. Modifying or deleting the already existing user-defined category groups is also possible for the Administrator and the Content manager.

Two modes are offered for the user to select the regulation categories which are needed for the actual compliance checking: categories can be chosen by Countries or by Category groups.

Categories by Countries

Here you can narrow down your compliance checking to the countries of interest. By default, all countries are searched. If you select a country, the check will run only against the categories specified for that country. If you select multiple countries, then categories specified in more than one country (e.g. the Rotterdam Convention) will be checked only once.

If you want to select the categories by predefined category groups, click on the Switch to available category groups button.

Categories by category groups

Here you can narrow down your search to the predefined category groups of interest. By default, no category groups are selected and the check will run against all countries.
If you select a check level, the check will run only against the categories specified by that level. When you select multiple levels, then categories specified in more than one level will be checked only once. 
The available category groups can be set and modified only by the admin. 

If you want to select the categories by countries, click on the Switch to available countries button.

Switching between available countries and available category groups will reset their default settings.

Output field options

You may choose from a set of various fields to show in your result table. You can tick these options, the changes take effect immediately.

The following field options are provided (see their explanation here):

  • What is controlled?
  • Match details
  • Example
  • CAS Registry Number® 
  • DEA # 
  • PubChem #
  • GTIN # 

Date of regulations

Here you can pick a date in the past in order to execute the compliance checking according to the regulations valid at the selected date.

The default date is the current date.

Executing a Single check

Click on Check to execute the check of the given substance in the selected categories.

Single check results

Results are displayed in Single check summary table if the checked substance is under regulation.

When the checked substance is not regulated, a Certificate will be displayed.

Single check summary

The results of a single search are shown on the right panel of the window. On the top of the table, the image of the checked substance, its name, the categories against which the checking was run, the apllied date of regulations and the maximum heavy atoms setting, the date and time and the Knowledge base version of the check are displayed.

The report can be generated by using the Generate dropdown where you can select the report's format (PDF/SDF/MRV/XLSX/HTML/CSV).
Single check reports are generated applying the Report template which is set as "default" in the Report template editor.
After the selection the report generation starts immediately and when it is ready, it is automatically downloaded or prompted to download depending on the browser type and version.

The displayed fields can be selected/deselected using the Output field options check boxes even after the check has already run.

Each relevant regulation adds a new row to the table, so there can several rows correspond to a single compound, depending on the number of categories behind the selected country or level.

FieldsExplanation
#row number
Regulationname of the given regulation displayed in web link format
What is controlled?the name of substance(s) referred as example(s) in the matching regulation
Match detailsMore... opens a popup to display the query structure applied to hit the checked substance and the details of the matching regulation
Example

all referred example structures present in the matching regulation

CAS Registry Number®

Chemical Abstracts Service number(s) of the example(s) in the matching regulation

DEA #Drug Enforcement Administration number(s) of the example(s) in the matching regulation
PubChem #PubChem number(s) in the matching regulation
GTIN #GTIN number(s) in the matching regulation


Clicking on More... in the Match Details column this popup is displayed:


Certificate

When the checked substance is not under regulation, a  certificate appears displaying The given molecule is not under regulation.

Beside the image of the checked substance, its name and the categories against which the checking was run, and the date and time of the checking is displayed.

The certificate can be generated by using the Generate button and when it is ready, it is automatically downloaded or prompted to download depending on the browser type and version. The format of the certificate can be PDF, SDF, MRV, XLSX or HTML.


File check

A set of substances can be checked via the File check where a single file containing all the substances is filtered for controlled substances.

Click to open File check. The Uploaded files panel lists all previous file checks of the logged in user.

The details of the user's earlier file checks are displayed in the Summary dropdown when clicked on a row. Even a new report can be generated of that File check from this dropdown.

Configuring a File check

Choose file

In order to upload the file to be checked, click on the Browse button. A regular file open window will be displayed.

File check of chemical structure files

All molecule file fromats that can be imported by Marvin JS are supported. E.g. SDF , MRV , SMILES , MOL and even (IUPAC or traditional) names.

File check of CSV files

CSV files containing chemical structures in one-row format (SMILES , SMARTS , names , CAS# , InChI e.t.c.) can be file checked.
The file needs to have CSV extension but can have either comma-, tab- or space-separated values.


After selecting a CSV file the mandatory Specify structure column dropdown appears in a red box below the filename. The dropdown lists the first line items and the user must select the column that contains the structure. The Check button is inactive until the structure column is not selected.
Below this dropdown there is the No header checkbox which needs to be checked if the first row contains a structure to be checked.

Other columns of the CSV file will be available in the Report template together, as Input data fields.

If the selected Report template contains the ID field and the file contains properties of the structures then the user is forced to select a property as the ID field.
The Check button is inactive until the ID field is not selected.

If the CSV file - especially the structure column - contains an error then the File check fails with the Error during structure import message.

Regulation categories

See the description here.

Report format

The file format(s) of the report can be selected here. Currently HTML, PDF, SDF, MRV and XLSX file formats are supported.
The default Report format selection can be defined by the administrator but the last used Report format(s) are saved and reloaded for the User's next File check.

Report content

Report template

The Report template can be selected from the dropdown. (These report templates are pre-defined by the Administrator.)

If the selected Report template contains the ID field and the file contains properties of the structures then the user is forced to select a property as the ID field.
The Check button is inactive until the ID field is not selected.

Content scope

For the content scope of the report(s) you can choose from the following possibilities:

    • All (includes all substances of the uploaded file) or

select from:

    • Controlled substances
    • Non-controlled substances
    • Errors

The default setting is Controlled structures and Errors.

Notes (optional)

Entering data in this field is optional. You can put here some details about the above uploaded file. This information will be displayed only in the Summary table.

Date of regulations

See the description here.

Executing a File check

Clicking on the Check button the file upload popup will be displayed. After the file upload is finished the popup is closed and the started File check will appear in the first row of the Uploaded files table. The check of the uploaded file will be started automatically and can be monitored in that row. The results of the ongoing check are displayed in the Input , Hit , Passed , Error cells and a progress bar (%).
File check can be stopped by clicking the "Cancel this job" in the Actions cell.

The progress of the ongoing file check can be monitored in the dropdown: Check execution time , Pending fragments and Finished fragments data show the progress and Input count , Hit count , Non-hit count and Error count show the interim results.


When the check is finished the Check finished at cell will be filled and the Progress cell will change to Done - showing the time that was required for the checking process. And the report generation process will be started.

The Check finished at and the Progress cells will show Canceled when the File check was interrupted by the user - clicking the Cancel this job - and will show Error when the File check fails due to e.g. a structure import error.

Clicking on a row of the Uploaded files table displays the Summary dropdown with the detailed results and the Generated reports table.

History of all executed File checks - made by the logged in User - will be displayed in the Uploaded files table.

File check error

Mixed structure types (e.g. name and SMILES) are not allowed in a file and result in an error. If a CSV file's structure column was specified incorrectly then it also results in an error.
In this case "Error" will be displayed in the Progress cell and only the file Upload started cell will be filled out, the previous 4 cells will show the reason of the error, e.g. "Error during structure import".

This "Error" row does not have a dropdown to show the Summary but moving the cursor over this row a tooltip is displayed with showing the line number of the first error.


Clicking on this "Error" row will display a popup with the same contents as the tooltip.


File check results

Uploaded files table

The Uploaded files table contains all file checking jobs the user has run. (15 rows per page are displayed.)



Each row contains the following fields:

Field nameExplanation
Uploaded file namename of the uploaded file
Download last reportsdownload links of the already generated reports
Inputcount of input substances
Hitcount of controlled substances
Passedcount of non-controlled substances
Errorcount of errors
Upload started atdate and time when the file upload was started
Check finished atdate and time when the file check was finished
Progress% progress bar of the running job / Done (time of check) / Canceled / Error
Actionsthe actually running job can be stopped if Cancel this job is visible here

In the Download last reports column the icons of the already generated PDF, HTML, SDF, MRV, XLSX and/or CSV reports are displayed. Click the corresponding document icon to download the file.

Clicking on a row displays the Summary table of the selected File check in a dropdown. (To close the dropdown click on the row again.)

Summary dropdown

The checking details of an uploaded file are displayed in the Summary dropdown which can be opened by clicking on a row in the Uploaded files table.



In the top of the Summary table the Notes field is shown that was entered when the file to be checked was uploaded.

Field nameExplanation
Filefile name of the uploaded file
Userlogged in user's ID
Check type"File" or "Extended"
Upload starteddate and time when the file upload was started
Max atom countfilters out molecules having more heavy atoms than this
Check finisheddate and time when the checking was finished
Check execution timedifference between Upload started and Check finished
Pending fragmentsnumber of pending fragments
Finished fragmentsnumber of finished fragments
Dead fragmentsnumber of dead fragments
Error countcount of erroneous substances
Input countcount of input substances
Hit countcount of controlled substances
Non-hit countcount of non-controlled substances
Against countries / category groupscategories or category groups the check was run against
Date of regulationsselected date of regulations for the check
Knowledge base versionversion of the knowledge base at the check
Software versionversion of the software at the check


File check reports

Generating new reports

New reports of an earlier finished File check can be generated from the Summary dropdown by selecting a Report template from the dropdown list and the report content by selecting the relevant checkboxes:

  • Controlled structures
  • Non-controlled structures
  • Errors

Clicking on the Generate button the desired Report format can be selected from the dropdown: HTML , PDF , SDF , MRV , XLSX or CSV .

After selection of the Report format the report generation will start and will be listed in the Generated reports table.

The ongoing (Waiting and/or Started) report generation can be canceled by clicking the Kill report generaton button.

Generated reports

The Generated reports table lists all reports of the selected File check that were already generated and the process of the ongoing report generation.
All previously generated reports are stored and can be downloaded later.


Field nameExplanation
Generated filenamethe auto-generated filename will have the 'OriginalFilename_jobID.ext' format
Contentscontent of the report (full, hit only, certificate only, error-only, summary only)
Report generation started atdate and time when the report generation was started
Report generation finished atdate and time when the report generation was finished

The 'OriginalFilename' should have only the following valid characters: a-z, A-Z, 0-9, ., _, -
Other characters (and spaces) will be replaced with "_" in the auto-generated filename.


The Contents field shows the different selection of the Controlled structures / Non-controlled structures / Errors checkboxes:

Contents  Controlled structures 
Non-controlled structuresErrors
summary only
ooo
hit onlyXoo
certificate onlyoXo
error onlyooX

error and hit

XoX
result onlyXXo
error and passedoXX
fullXXX