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Introduction

This manual serves as User Guide of Compliance Checker. Here you find the description of the 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 Batch 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 types that are understood by Marvin , e.g., CAS # , SMILES, MOL, Mrv  (except 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.

Categories by countries are built-in the Compliance Checker and cannot be modified by the user or by the administrator.

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.

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

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 # 
  • DEA # 
  • PubChem #
  • GTIN # 

Date of regulations

Here you can set 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 check

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

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 the simple 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, and the date and time of the checking are shown. The report 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.

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 #

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.

 

Batch check

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

Click to open the Batch check panel. This lists all previous batch checks of the logged in user.

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

Choose file

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

Batch check of chemical structure files

All molecule file types that are understood by Marvin are supported. E.g. SDF , MRV , SMILES or (IUPAC or trivial) names. The gzip compressed formats of these files are automatically extracted during the check.

Batch check of CSV files

CSV files containing chemical structures in one-row format (SMILES , SMARTS , names , CAS# , InChI e.t.c.) can be batch 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 CSV file - especially the structure column - contains an error then the batch check fails with the Error during structure import message.

Batch 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.

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 Batch check.

Report content

Here you can define 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'.

Description

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

Date of regulations

See the description here.

Executing batch 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 Batch 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 cells and a progress bar (%) in the Progress cell. The Batch check can be stopped by the user by clicking the "Kill this job" in the Actions cell.

When the check is finished the Progress cell will change to Done and shows the time that was required for the checking process, but the report generation will still going on.

The Progress cell will show Canceled when the batch check was interrupted by the user - clicking the Kill this job - and will show Error when the batch 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 batch checks - made by the logged in User - will be displayed in the Uploaded files table.

Viewing results

Uploaded files

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 starteddate and time when the file upload was started
Progress% progress bar of the running job / Done (time of check) / Canceled / Error
Actionsthe actually running job can be stopped if Kill this job is visible here

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

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

Summary

The Summary table displays the checking details of the uploaded file.

In the top of the table the Description is visible 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 typeBatch or Extended
Upload starteddate and time when the file upload was started
Check finisheddate and time when the checking was 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 categories / 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

Generating new reports

New reports can be generated 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 available Report format can be selected from the Summary dropdown: PDF , SDF , MRV , XLSX or HTML.
After the Report format selection the Report generation will start and will be listed in the Generated reports table.

Generated reports

The Generated reports table lists all reports of the selected batch 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 generateddate and time when the report was generated
Check finisheddate and time when the check 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.





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