{ "version": "https://jsonfeed.org/version/1.1", "title": "chem-bla-ics", "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.", "home_page_url": "https://chem-bla-ics.linkedchemistry.info/", "feed_url": "https://chem-bla-ics.linkedchemistry.info/2008/08/20/metware-screenshot-spectrum-support.json", "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png", "language": "en", "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286", "_orcid": "0000-0001-7542-0286" } ], "items": [ { "id": "https://doi.org/10.59350/9m75g-4rh11", "url": "https://chem-bla-ics.linkedchemistry.info/2008/08/20/metware-screenshot-spectrum-support.html", "title": "MetWare screenshot: spectrum support", "content_html": "

Not visually attractive, but that will be solved when Steffen gets his hands on it. For now, I’m happy with a table formatting.\nReason: it uses XML Schema to define a dataType, which is recognized by our code generators in MetWare\n(see also this presentation ), and used to create a easy to use Java API, which, in turn, can be used in this JSF snippet:

\n\n
<h:dataTable value=\"#{metobservCharacterizationMassspectrum.spectralPoints.points}\" var=\"specpoint\">\n  <h:column>\n    <f:facet name=\"header\"><h:outputText value=\"m/z's\"/></f:facet>\n    <h:outputText value=\"#{specpoint.mz}\"/>\n  </h:column>\n  <h:column>\n    <f:facet name=\"header\"><h:outputText value=\"Intensities\"/></f:facet>\n    <h:outputText value=\"#{specpoint.intensity}\"/>\n  </h:column>\n</h:dataTable>\n
\n\n

The <dataTable> @value points (via the faces-config.xml) to the MetobservCharacterizationMassspectrumBean, which has a\ngetSpectralPoints() method (autocreated from the <skos:Concept> SpectralPoints, which has a convenience method\nList<SpectralPoint> getPoints().

\n\n

SpectralPoint in turn has the methods getIntensity() and getMz() also used in the above JSF snippet. For convenience,\nSpectralPointArray also has two other methods: double[] getIntensities() and double[] getMzs() (which I’ll have to\nrename to reuse the code for NMR support :).

\n\n

So, here’s the outcome:

\n\n

\"\"

\n\n

Final note, given the dataType, the MetWare bean also has the logic to convert the data back and forth into a SQL serialization,\nwhich may eventually use base64 encoding, but currently looks like 61.0,100.0;62.0,1.1, as defined by the regular expression of\nthe XSD dataType for spectralPointArray.

", "summary": "Not visually attractive, but that will be solved when Steffen gets his hands on it. For now, I’m happy with a table formatting. Reason: it uses XML Schema to define a dataType, which is recognized by our code generators in MetWare (see also this presentation ), and used to create a easy to use Java API, which, in turn, can be used in this JSF snippet:", "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/msTable.png", "date_published": "2008-08-20T00:00:00+00:00", "date_modified": "2025-10-11T00:00:00+00:00", "tags": ["metware","xml","java"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }