Lipidomique Database

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Lipidomique Database

January 06, 2020, 10:49:40 AM

Dear Ms_Dial developers,

First of all I wish you a very happy new year 2020.
I have been using MS_dial for a few days for lipidomics in LC-MS in DDA mode using the fiehn method. However, I modified the HPLC method. I reduced the flow rate to 250 µl / min. So the method is longer than the original method.
- Is it possible to replace the original retention times automatically on the lipidomic database ?
If yes, how can I do it?

Overall, how can I predict retention times from your database with my method that are very close to your method?

Have a good day

Sebas

Re: Lipidomique Database

Reply #1 – January 13, 2020, 07:23:41 AM

Hi Sebas,

currently, there is no way to generate such an "order-made" retention time library for lipidomics project.
(if you wanna use the retention time information, you should follow the same LC condition that I have provided.)
Recently, our team is developing the utility to replace the retention time information by importing the user-defined training set including the pairs of retention time and SMILES codes. So I will post the news when it's ready for end-users.

Thanks

Hiroshi