Support for Handling User Data Base

Support for Handling User DataBase is extended in the following points:

User Data in Compound File Read from MALT Compound File Read All Data From User Data File Improvement of Error Message

1. On Reading MALT Compound Files
   
   • The MALT Compound Files (mcf) do not contain the thermodynamic properties of the compounds retrieved. Instead, the registered number of the User database is used to identify those compounds which were retrieved. The same kind of information is used when the Data Format conversion is established.
     
   • The use of such MALT compound files makes it flexible to make use of a selected set of compound data among the Main MALT database as well as the user database.
     
   • Even so, it was not able to make renewal the MALT compound file after the user data base text file was edited with/without compilation. This makes it troublesome to reconstruct the compound file and related information concerning Data format conversion.
   
   
2. Improvement in Handling MALT Compound Files
   
   • Improvement was made in retrieval procedure:
     
     1. Whenever the MALT system recognizes that the user database was changed after the last compilation, attempts will be made to retrieve the same registered numbers stored in the MALT compound files. The chemical formula retireved from the new user database is checked whether this is the same as the stored information in the MALT compound file.
     2. If so, this old registere number will be used.
     3. If not, new compounds will be retrieved from the new user database in terms of the chemical formula and the phase information. When Such newly retrieved compounds are uniquely determined, this new registered number will be used. When no compound is available, the status information will be set as "not determined" or "not found." When several candidates are availabe, all plausible candidates to be replaced with will be saved.
     
     
   • Success in the replacement
     
     • Whenever the old registered numbers can be replaced without any troubles to the new registered numbers of the edited and newly compiled user database, the following procedure will be made in a similar manner to the normal procedure of reading the MALT compound file.
       
     • This corresponds to the changes with a small number of corrections in the user data base text file.
     
     
   • Confirmation of replacement in the list of candidates
     
     • When the compounds in the user database cannot be properly replaced with those in the current user database, the confirmation should be made on the based of the collected information.
       
     • This is made using the following confirmation form.
       
       
       This example shows the following:
       1. This compound file was made by the old MALT database system.
       2. Therefore the compounds in the main database should be automatically replaced with the renewal information.
       3. This file contains severel compounds retrieved from the nextdata.udb which was not found in the stored folder informaiton.
       4. the user database named in the same name but in the different folder was selected as the plausible user database.
       5. Newly retrieval procedure clarifies the followings:
          1. one compound is missed even in the new user database.
          2. two compounds have multiple candidates which have the same chemical formula and state.
     
     
   • Recommendation after confirmation:
     • Rename the compound file.
       
       When confirmation was made, it is highly recommended to rename the compound file.
       Even when no confirmation was made but the compound file was created by the Old MALT system, the compound file should be saved in the different name.
     • Reexamination of the user database.
       
       Whenever the lack in the user database was detected in comparison with the previously retrieved compounds, it is highly recommend to edit the user data base and also to make a new compound file with the current MALT database and the corrected user database.
   
   
3. Read All Data from User Data File
   

   Tools > User Data > Read All Data from User File

   • This makes it possible to know what kinds of compound data are restored in the user data bese. Since all compounds are retrieved as the compound list, normal editorial procedures can be applied to those compounds. HOwever, other functions than editing are hindered. To start to use other functions, clear compounds and start with the normal procedure of retrieval.
     
   
   
4. Error messages in compilation of user data file(.txt)
   
   Improvement is made to provide where in the user data file the error was detected.

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