General Work Flow Process of MoleculeDB



Preparation before using MoleculeDB

1. Operating Environment

1.1) MoleculeDB™ only works on Windows Operating System. Please make sure you have Windows 7 (or later versions) installed on your computer.

1.2) It is required that your computer has Java 8 – 64 bit (minimum). Here is the link for your convenience if there is a need to install:



1.3) To use MoleculeDB™, your computer Screen Resolution needs to be set to a minimum requirement of Full HD – 1920 x 1080 pixels.

2. Data

Get your Spectra Data File *.msp generated from SmartDalton or other software ready. If the file extension is “.txt” as it is being emailed to you, please rename the file extension to “.msp”. (*.msp file includes collections of spectra with additional information.)

Step by Step Guide to Using MoleculeDB

  • Start MoleculeDB™ (executable  *.jar file), then you will see the main page of the MoleculeDB™ Software.
  • Please note that if Java is not installed as per Step 1.2, this cannot be executable. 



  • You can use the search bar to search existed project/sub-project.


  • This page will not autosave. Please remember to click “Save” button to before moving to next page.
  • Under “GC-MS Experiment Details –> Column Model/Manufacturer”, you must select the column type.


  • The picture shows you how to upload a *.msp file from your  SmartDalton™ working directory. You can also upload your own file from other location.


  • The “matching result number” is the number of results you will receive for each peak—e.g., “10” means you will receive top 10 matching records.
  • The data processing takes a lot of time depending on how many peaks you have, typically it will take about 5 to 10 minutes.


  • Base on the diagram on the left and other information (e.g. Match, R.Match and RI) in the “Hit Record List”,  you can decide which record can describe the peak best.
  • The “Add” buttons in the Unconfirm List have the exact same function as the button in Hit Record List.


  • This status feature is most likely to be used by a project manager. Although you can still use it to label your progress if you are in charge.



———-End of MoleculeDB™ User Guide———-

It's time for a new era of chemical analysis.