Managing the Computational Chemistry Big Data problem: the ioChem-BD platform

Abstract

<div class="page" title="Page 1"> <div class="section"> <div class="layoutArea"> <div class="column"> <p> <span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">We present the </span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">ioChem-BD </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">platform (www. iochem-bd.org) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11+fb'">fi</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">les from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11+fb'">fi</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">les used by </span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">ioChem-BD</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">. From them and using XSL techniques, we manipulate and transform such chemical data sets to ful</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11+fb'">fi</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">ll researchers</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11+20'">&rsquo; </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">needs in the form of HTML5 reports, supporting information, and other research media. </span></p> </div> </div> </div> </div> <p> &nbsp;</p>