Skip to main content
Topic: Can we use MS-Dial for analysis of PFAS compounds? (Read 598 times) previous topic - next topic

Can we use MS-Dial for analysis of PFAS compounds?

Hello,

Does anyone know if we can use MS-Dial for analysis of PFAS compounds?

Thanks,
Nona


Re: Can we use MS-Dial for analysis of PFAS compounds?

Reply #2
Hi,
I have just talked to Jeremy Koemel, and he says that yes, we can already annotate PFAS for MS-DIAL feature tables using the software FluoroMatch Modular.

I will test it asap

Best

Stefano

Re: Can we use MS-Dial for analysis of PFAS compounds?

Reply #3
Thanks @Hiroshi Tsugawa for your response. I will contact Jeremy with any further questions. In the meantime, do you know when MS DIAL will support PFAS data analysis?

Re: Can we use MS-Dial for analysis of PFAS compounds?

Reply #4
Thanks @spapaz for your feedback. Did you find a chance to test the software for PFAS? if so, can you please share with me your input/feedback?

my email address is njesmani@gmail.com if you would like to share any info with me.

Thanks,
Nona

Re: Can we use MS-Dial for analysis of PFAS compounds?

Reply #5
Dear Nona,

today, I uploaded the MSP format file for PFAS with Jeremy's help.
http://prime.psc.riken.jp/compms/msdial/main.html#MSP

It's available at MS-DIAL, and simply, I quickly modified the source code for PFAS annotation.
Please try to use the following version of MS-DIAL.
https://briefcase.riken.jp/public/f9jMQARnTwhA-7Y

It's not fully optimized for PFAS as it did for lipids, but at least, since the in silico intensities for PFAS product ions are all equal to 1000, and therefore, the MS-DIAL program does not use dot/rev dot product scores for annotating these molecules.
(in future, if I really focus on PFAS project, I will include a rule based annotation pipeline for the molecules.)

Thanks,

Hiroshi