From owner-chemistry@ccl.net Mon Apr 27 12:00:01 2015
From: "Uko Maran uko###theor.chem.ut.ee" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: DropBox / GitHub / etc for ESI
Message-Id: <-51325-150427110611-23365-v7XevU2FOgvDdfwLVQp9qg[a]server.ccl.net>
X-Original-From: Uko Maran <uko-,-theor.chem.ut.ee>
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Date: Mon, 27 Apr 2015 18:06:05 +0300
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Sent to CCL by: Uko Maran [uko|,|theor.chem.ut.ee]

Numbers of repository initiatives around are providing means of
archiving electronic supplementary information (ESI) practically in any
file format:

http://datadryad.org/
http://datadryad.org/pages/journalLookup

https://zenodo.org/

EU has central initiative for this: 

https://www.openaire.eu/

Scientific journal already allow uploading ESI on various repositories,
see for instance Elsevier:

http://www.elsevier.com/about/content-innovation/database-linking#supported-data-repositories

Many (university) libraries see their new-face-opportunity in providing
repository services for data.

In addition to already raised aspects (cost, security, etc.) is
systematic representation of data. Good example of systematic
representation is already mentioned, PDB. 

Many repository initiatives are around that work towards providing
systematic approach (see Elsevier link above). Even derivative work in
form of in silico models have been organized in repositories, see for
example (Q)SAR models repository: 

www.qsardb.org. 

In long term, likely, scientific community benefits most from organized
and specific ESI repositories (, when all security and cost issues are
solved).

Sincerely,

Uko.

On Fri, Apr 24, 2015 at 09:51:45AM -0400, Brian Skinn bskinn(_)alum.mit.edu wrote:
> CCL-ers,
> 
> Provision of sufficient electronic supplementary information for published
> articles (molecular geometries, etc.) appears to be an ongoing challenge
> for computational chemists.  All too often there are interesting results
> worth repetition and/or extension, but which are challenging to perform
> because the source computational files are unavailable.  Further, the
> current journal-site-based ESI publication model is quite confining, as (I
> assume?) there are size limitations on what publishers wish to host on
> their servers.
> 
> So, an idea for discussion: What about posting ESI on third-party services
> such as Dropbox, Github, etc?  ESI is meant to be public information, so
> security needs are minimal.  Such services are well equipped to handle the
> file transfer loads that ESI would likely represent, and storage costs
> would either be nil, or comparatively small.  Further, it would be possible
> to deposit binary files (wavefunction information, electron density files,
> etc.) that might be of significant use to outside researchers wishing to
> analyze, repeat and/or extend a given work.
> 
> Pros? Cons?  I'm curious what you all think.
> 
> Best regards,
> Brian