ChemTS - File Check


    Configuring a File check

    Executing a File check

    File check results


    A set of substances can be checked via the File check where a single file can be uploaded and Harmonized (Tariff) Code is generated for the structures.

    Click the HS File check icon to open File check page. 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 drop-down when clicked on a row. Even a new report can be generated from that File check from this drop-down.

    Configuring a File check

    Choose file

    In order to upload the file to be checked, click on the Browse button or drag&drop a file. A file open window will be displayed or if the service is down or the file is bigger then the size set in the application property an error message is displayed.


    File check of chemical structure files

    A large selection of industrially acknowledged standard chemical file formats is supported e.g. SDF, MRV, SMILES, MOL, and even (IUPAC or traditional) names to name a few. The complete list of supported file formats can be found here.

    File check of CSV files

    CSV files containing chemical structures in one-row format (MDL MOL, SMILES, SMARTS, names, CAS Registry Number®, InChI e.t.c.) can be file checked.

    The file requires comma-separated values and needs to have CSV extension. dropdown appears in a red box below the filename. The drop-down lists the first line items and the user must select the column that contains the structure. The

    Below this drop-down, 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.

    Report format

    The file format(s) of the report can be selected here. Currently, only XLSX file format is supported.

    Report template

    The Report template can be selected from the drop-down. (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.

    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 progress of the ongoing file check can be monitored in the drop-down too : Check execution time , Input count,, 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 drop-down 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 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 name Explanation
    Uploaded file name name of the uploaded file
    Download last reports download links of the already generated reports
    Input count of input substances
    Hit count of controlled substances
    Passed count of non-controlled substances
    Error count of errors
    Upload started at date and time when the file upload was started
    Check finished at date and time when the file check was finished
    Progress % progress bar of the running job / Done (time of check) / Canceled / Error
    Actions the actually running job can be stopped if Cancel this job is visible here

    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.

    Field name Explanation
    File filename of the uploaded file
    User logged in user's ID
    Countries
    Classifications
    Categorize as
    Max atom count filters out molecules having more explicit atoms than this
    Upload started at date and time when the file upload was started
    Check finished at date and time when the checking was finished
    Check execution time difference between Upload started and Check finished
    Error count count of erroneous substances
    Input count count of input substances
    Against countries/category groups categories or category groups the check was run against
    Date of regulations selected date of regulations for the check
    Knowledge base version version of the knowledge base at the check
    Software version version 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 drop-down by selecting a Report template from the dropdown list.