Integration of Molecular Network Operation to 2D-HPLC-MS for the Analysis of Aconitum pendulum Samples

To begin the data preparation, export 2D HPLC-MS raw mass spectral data. Next to connect to the GNPS FTP server in the WINSCP interface on the Session Configuration page, fill in the connection information. After filling in the information, click the Start button to establish a connection to the GNPS FTP server.

Create molecular networks by opening a web browser and visiting the GNPS website. New users need to sign up for an account and then log in. On the main interface of the GNPS website, click Create Molecular Network under Data Analysis.

On the Task Creation page, click the select Input Files button, then select and upload the data file. In the Workflow Option tabs, set the various parameters that generate the molecular network or MN.These parameters include the peak extraction algorithm, peak over travel value, similarity calculation method, and so on. After making the appropriate parameter settings as needed, click the Submit button at the bottom of the page to run the task.

After the task runs, find the created tasks in the Jobs tab and click the workflow name to view the analysis results. The website provides MN diagrams, substitutes, symbiotic networks, and other related information. Four of the alkaloid components in the APB samples identified by the MN were aconitine, 14-benzoylaconine, 14-O-acetylneoline and hypaconitine.

The four compounds had the same parent nucleus. Aconitine, 14-benzyl aconine, 14-benzoylaconine, and hypaconitine were similar, and only the substituents were different.