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Re: Bringing spectroscopy into the COMCIFS fold

Hi, Peter,
thanks for your comments!
On 2017-02-23 11:25, Peter Murray-Rust wrote:> I have been interested in getting chemical spectroscopists to adopt> standards for publishing and sharing data for at least 20 years. In> short: there needs to be communal will and there isn't enough to drive a> useful process.
Well, at the moment we need to set up smooth data exchange for our SOLSAproject, so there is a need for common expandable spectroscopy standard;also, other people are looking for similar things, as I have learnedrecently.
The key point is that it needs to be simple -- we can not affordspending much time to implement a complicated format/standard.
> There are standards - starting with JCAMP - which work> for many potential uses. JCAMP - 30 years old - can do much of what is> required for small to medium data sets and especially where there is a> single technique.
> NIST / ASTM are creating ANIML https://www.animl.org/ which is about 10> years old. I don't know what its trajectory is. It seemed bloated before> any releases - e.g. it had 5 shells, including vendor.
Thanks, I'll have a look. Either we consider these standards, or takeparts from them to be compatible.
> Spectroscopy is more technically more varied and difficult than> crystallography. There are proprietary instrument formats, deliberate> vendor lock-in, complex multidiscipline experiments, data vendors, etc.
Well, vendor lock-in is something I am ready to fight against, and acommon open standard is worth having, if only for that reason.
> Unless there is a clear organisation with a future driving the process I> think years could be spent getting nowhere.
IUCr?
> In short unless there is a strong spectroscopy champion I would not> develop in advance of market pull.
We have several spectroscopy groups collaborating in our SOLSA project,and they expressed genuine interest in having a standard for datasharing. If we can come up with something simple enough, the investmentis worth doing -- and then we'll see.
I would say a standard is only as good as the software that supports it,and only of there is considerable amount of available data in thatstandard. If we can get these then the effort is worth it.
The worst thing that can happen is that people will start dumpingspectra in CSV files from Excel, without any standard or ontologywhatsoever. We would then risk loosing a lot of valuable measurementsjust because they are not properly documented.
Regards,Saulius
-- Saulius Gražulis
VU Biotechnologijos institutasSaulÄ—tekio al. 7LT-10257 VilniusLietuva
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