[Cod-bugs] FW: Question about published zeolites data

[Neel.D at shell.com]

Hi,

We are working on a project about zeolites for their role in gas separation. We are analyzing a data set published by Dr. Aaron Thornton from CSIRO. We are trying to augment the dataset with more information about the chemistry of the zeolites by using the structures of the zeolites. You can read the full purpose in the previous emails.

As I was looking through the PCOD database, I discovered that several of the zeolites from Dr. Thornton's dataset were missing from the PCOD database: 70 of them to be exact. I am attaching the missing zeolites in a text file.

We were wondering if you could let us know why these zeolites are missing or how we can obtain more information about them.

Thanks,
Neel Das, Michal Gala


From: Aaron.Thornton at csiro.au [mailto:Aaron.Thornton at csiro.au]
Sent: Tuesday, July 18, 2017 4:37 AM
To: D, Neel PTIN-PTI/CT <Neel.D at shell.com>; G, Michal PTIN-PTI/CT <Michal.G at shell.com>
Subject: RE: Question about published zeolites data

Hi Neel and Michal,

Sounds like an interesting project. I just checked and you are right. There are missing structures on the website. I'm not sure why. You will have to contact the owners at: cod-bugs at ibt.lt<mailto:cod-bugs at ibt.lt>

I'd be interested to hear their response.

Keep in touch.

Best wishes,
Aaron

From: Neel.D at shell.com<mailto:Neel.D at shell.com> [mailto:Neel.D at shell.com]
Sent: Friday, 7 July 2017 6:42 PM
To: Thornton, Aaron (Manufacturing, Clayton NHC) <Aaron.Thornton at csiro.au<mailto:Aaron.Thornton at csiro.au>>; Michal.G at shell.com<mailto:Michal.G at shell.com>
Subject: RE: Question about published zeolites data

Hi Dr. Thornton,

I have a follow up question about this. I started checking the Zeolites from the Zeolites dataset, and the last 21 of the PCOD and last 49 of the h Zeolites are not in this PCOD database, and I am wondering if you know why. The numbers are attached.

Just some context for this project: Michal and I are MIT students who are doing research at Shell this summer and we are currently looking at Zeolites for their role in gas separation. We are hoping to augment the dataset with more information about the chemistry of the zeolites. Then we hope to gain more insight by analyzing the data with machine learning algorithms.


Thanks,
Neel Das, Michal Gala


From: Aaron.Thornton at csiro.au<mailto:Aaron.Thornton at csiro.au> [mailto:Aaron.Thornton at csiro.au]
Sent: Thursday, July 06, 2017 4:44 AM
To: G, Michal PTIN-PTI/CT <Michal.G at shell.com<mailto:Michal.G at shell.com>>
Cc: D, Neel PTIN-PTI/CT <Neel.D at shell.com<mailto:Neel.D at shell.com>>
Subject: RE: Question about published zeolites data

Hi Michael,

Thanks for your interest in our work.

You can search the PCOD database here: http://www.crystallography.net/pcod/<https://emea01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.crystallography.net%2Fpcod%2F&data=01%7C01%7CNeel.D%40shell.com%7C71c32b9adc844bf0221a08d4c3fb9978%7Cdb1e96a8a3da442a930b235cac24cd5c%7C0&sdata=3rfVU9jAric79rll7C6%2FGgGrBHYHVN8wTbdC7bjDMWo%3D&reserved=0>
Just use the text search with the PCOD number that you mention below.

Best wishes,
Aaron


From: Michal.G at shell.com<mailto:Michal.G at shell.com> [mailto:Michal.G at shell.com]
Sent: Tuesday, 4 July 2017 3:05 PM
To: Thornton, Aaron (Manufacturing, Clayton NHC) <Aaron.Thornton at csiro.au<mailto:Aaron.Thornton at csiro.au>>
Cc: Neel.D at shell.com<mailto:Neel.D at shell.com>
Subject: Question about published zeolites data

Dear Dr. Thornton,

We are doing research on zeolites at the Shell Technology Center in Bangalore and recently started working a dataset from your publication "Towards computational design of zeolite catalysts for CO2 reduction". We are considering augmenting the dataset with information on the chemical properties of the zeolites studied and to that end we want to find the structures of zeolites from the dataset. Of the three types of labels we managed to identify the meaning of the ones with three-letter acronyms but we can't find any information on zeolites under the names starting with 'h' (e.g. h8195254) or 'PCOD' (e.g. PCOD8287257). Could you give us any guidance as it comes to assigning these zeolites to their structures?

Best regards,
Michal Gala, Neel Das
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