QUESTDB_website/content/dataset.html

---
title: "Dataset"
date: 2019-09-27 16:41
draft: false
---
<link rel="stylesheet" type="text/css" href="/css/modal.css" />
<link rel="stylesheet" type="text/css" href="/css/form.css" />
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<script src="/js/numberRangeChange.js"></script>
<script src="/js/DebugMode.js"></script>
<script src="/js/numberUtils.js"></script>
<script src="/js/PubliDB.js"></script>
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      default:
        return data[name]
        break;
    }
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    var sdic = new Map()
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      th.clone().text(noNanVals.length).appendTo(row)
      for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
        $("<td/>").text(noNanFixed(val, 2)).appendTo(row)
      }
      $(stb).append(row)
      var box = {
        x: noNanVals,
        amean: ss.mean(avals).toFixed(3),
        name: key.toString() + " MAD : " + ss.mean(avals).toPrecision(4),
        type: 'box',
        boxmean: 'sd'
      };
      graphdat.push(box)
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      plot_bgcolor: 'rgba(0,0,0,0)',
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      legend: {
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      xaxis: {
        title: {
          text: 'Energy (eV)',
        }
      },
      bgcolor: '#E2E2E2',
      bordercolor: '#FFFFFF',
      borderwidth: 2,
      // autosize: false,
      width: 850,
      height: 500,
      margin: {
        l: 0,
        r: 10,
        b: 15,
        t: 20,
        pad: 0,
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      exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
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            return 1
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            }
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        })
        var methods = uniq(paperdata.map(d => d.method))
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            return -1
          }
          else if (a.isTBE && b.isTBE) {
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            else {
              return 1
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            return 1
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          else {
            return 0
          }
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        CurrentsetName = publis.findSetNameFromArticle(article, true)
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          $("<h1/>").text(CurrentsetName).appendTo(div)
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        if (doiCache.has(article)) {
          const doiDat = doiCache.get(article).format('data', { format: 'object' })[0]
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          const article = (dat.article == null ? "" : dat.article)
          const setName = publis.findSetNameFromArticle(article,true)
          const key1 = dat.molecule;
          const myT1s = T1ref.get(setName).get(dat.molecule)
          if (!datadic.has(key1)) {
            datadic.set(key1, new Map())
          }
          const key3 = JSON.stringify(dat.method)
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            const T1Key = JSON.stringify((ex.initial, ex.final))
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              const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
              if (!datadic.get(key1).has(key2)) {
                datadic.get(key1).set(key2, new Map())
              }
              datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
            }
          }
        }
        for (const [molecule, moldat] of datadic.entries()) {
          var printmol = true;
          const mhchemCE = /^\\ce\{.*\}$/
          for (const [jsonex, exdat] of moldat.entries()) {
            const ex = JSON.parse(jsonex)
            Reflect.setPrototypeOf(ex[0], state.prototype)
            Reflect.setPrototypeOf(ex[1], state.prototype)
            Reflect.setPrototypeOf(ex[2], excitationType.prototype)
            Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
            var tr = $("<tr/>")
            if (printmol) {
              $("<th/>", { scope: "row", rowspan: moldat.size }).text((mhchemCE.test(molecule) ? MathJaxUtils.getMathJaxString(molecule.toString()) : molecule)).appendTo(tr)
              printmol = false
            }
            var Vertkindtext = ""
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              Vertkindtext = String.raw`[\mathrm{F}]`
            }
            desctex = ""
            if (ex[2].description.string) {
              desctex = "(" + ex[2].description.string + ")"
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            $("<th/>", { scope: "rowgroup" }).text(MathJaxUtils.getMathJaxString(String.raw`${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex}`)).appendTo(tr)
            var entries = Array.from(exdat.entries())
            for (const method of sortedMethods) {
              td = $("<td/>").addClass("NumberCell")
              kv = entries.find(x => {
                return JSON.stringify(method) == x[0]
              })
              if (kv !== undefined) {
                const [val, unsafe] = kv[1]
                if (unsafe) {
                  td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
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                else {
                  td.append(val.toString())
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              tr.append(td)
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            tbody.append(tr)
          }
        }
        PreviousSetName = CurrentsetName
      }
      await MathJax.typesetPromise()
    }
    await reloadRef()
  }
  async function reloadRef() {
    $(sel_ref).empty()
    for (const el of uniq(window.filtData.map(d => d.method))) {
      op = $("<option/>", {
        value: JSON.stringify(el)
      }).text(el)
      if (el.name.includes("TBE")) {
        $(sel_ref).prepend(op)
      }
      else {
        $(sel_ref).append(op)
      }
    }
    $(sel_ref).prop("selectedIndex", 0);
    $(sel_ref).trigger("change")
  }
  async function submitdat() {
    if (!DebugMode.Enabled) {
      window.onbeforeunload = () => { return ''; }
    }
    await reloadContent();
  }
</script>
{{< getDataFilesName >}}
<noscript>
  <p style="background-color: red; color: white; font-size: 20; font-weight: bold;">
    <span role="img" aria-label="Warning" class="emoji">⚠</span>
    <span>This website work only if JavaScript is enable. You must enable
      JavaScript.
      <a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
  </p>
</noscript>
<p>
  This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method.
  All fields marked with an asterisk (<span style="color: red;">*</span>) are mandatory).
</p>
<form id="form_dat" action="javascript:submitdat()">
  <fieldset class="main">
    <fieldset>
      <legend>Import custom files</legend>
      <p>
        Import a custom file to compare its data to the reference dataset.
      </p>
      <div>
        <label for="absFiles_input">Import custom absorption data files</label>
        <input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
      </div>
      <div>
        <label for="fluoFiles_input">Import custom fluorescence data files</label>
        <input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
      </div>
    </fieldset>
    <br>
    <fieldset class="table">
      <legend>Data selection</legend>
      <p>Select parameters. You can use <button
          disabled>Select all</button> to select all items <span hidden
          data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'> or the shortcut key <kbd
            data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
            data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd></span>
      </p>
      <div style="display: inline-block;">
        <label for="DOI_select" class="required">Set</label>
        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
        <select multiple id="DOI_select" required name="article" onchange="reloadNextSelect(event)"></select>
      </div>
      <div style="display:inline-block">
        <label for="mol_select" class="required">Molecule</label>
        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
        <select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
      </div>
      <br />
      <div style="display: inline-block;">
        <label for="method_select" class="required">Method</label>
        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
        <select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
      </div>
      <div style="display: inline-block;">
        <label for="basis_select" class="required">Basis set</label>
        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
        <select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
      </div>
    </fieldset>
    <br>
    <fieldset>
      <legend class="required">Nature of vertical excitations</legend>
      <p>Select the kind of vertical excitations you want to consider</p>
      <ul class="nestedCbList" style="padding-left: 0em;">
        <li>
          <input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)"
            id="cb_fileType_All"></input>
          <label for="cb_fileType_All"> All</label>
        </li>
        <ul class="nestedCbList" id="cb_exVertKindList">
          <li>
            <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
            <label for="cb_abs">Absorption</label>
          </li>
          <li>
            <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
            <label for="fluo">Fluorescence</label>
          </li>
        </ul>
      </ul>
    </fieldset>
    <br>
    <fieldset id="excitationFilter">
      <legend class="required">Filters</legend>
      <p>Select nature of the excited states and/or transitions</p>
      <ul class="nestedCbList" style="padding-left: 0em;">
        <li>
          <input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)"
            id="cb_exType_All"></input>
          <label for="cb_exType_All"> All</label>
        </li>
        <ul id="cb_exTypeList" class="nestedCbList">
        </ul>
        <p>Select if you want to include unsafe reference values in the statistics</p>
        <li id="li_cb_unsafe">
          <input type="checkbox" id="cb_unsafe" name="unsafe">
          <label for="cb_unsafe">Unsafe</label>
        </li>
    </fieldset>
    <br>
    <fieldset>
      <legend>\(\mathrm{\%T_1}\)</legend>
      <p>Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions </p>
      <input class="range min" airia-label="Minimum value" type="number" id="T1min" onchange="numberRangeChange(event)"
        min="0" value="0">
      <span>\(\leq \mathrm{\%T_1} \leq\)</span>
      <input class="range max" airia-label="Maximum value" type="number" id="T1max" onchange="numberRangeChange(event)"
        max="100" value="100">
    </fieldset>
    <br>
  </fieldset>
  <input type="submit" value="Load"></input>
</form>
<form id="form_ref">
  <fieldset class="main">
    <fieldset>
      <legend>Reference data for statistical analyses</legend>
      <p>Select a reference from <strong>already selected data</strong> (by default <abbr
          title="Theoretical best estimate">TBE</abbr> if selected)</p>
      <label for="sel_ref">Reference</label>
      <select id="sel_ref" onchange="reloadStat()"></select>
    </fieldset>
    <br>
  </fieldset>
</form>
<p>List of selected data and their corresponding statistical analysis</p>
<section id="data">
</section>
<section>
  <table id="stat_table" class="datatable">
    <thead class="sticky">
      <th scope="col">Method</th>
      <th scope="col">Count</th>
      <th scope="col">Min</th>
      <th scope="col">Max</th>
      <th scope="col"><abbr title="Mean signed error">MSE</abbr></th>
      <th scope="col"><abbr title="Mean absolute error">MAE</abbr></th>
      <th scope="col">Median</th>
      <th scope="col">Absolute Median</th>
      <th scope="col"><abbr title="Root-mean square error ">RMSE</abbr></th>
      <th scope="col">Variance</th>
      <th scope="col"><abbr title="Standard deviation of the errors">SDE</abbr></th>
    </thead>
    <tbody>
    </tbody>
    <div id="graph_div"></div>
  </table>
</section>
{{< waitModal >}}