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" />
<link rel="stylesheet" type="text/css" href="/css/table.css" />
<link rel="stylesheet" type="text/css" href="/css/emoji.css" />
<script src="/js/data.js" type="text/javascript"></script>
<script src="/js/loadAllData.js" type="text/javascript"></script>
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
<script src="/js/uniq.js"></script>
<script src="/js/processingIndicator.js"></script>
<script src="/js/noNan.js"></script>
<script src="/js/websiteFile.js"></script>
<script src="/js/getPublis.js"></script>
<script src="/js/DOICache.js"></script>
<script src="/js/nestedCheckbox.js"></script>
<script src="/js/selectSelectAll.js"></script>
<script src="/js/numberRangeChange.js"></script>
<script src="/js/DebugMode.js"></script>
<script src="/js/numberUtils.js"></script>
<script src="/js/PubliDB.js"></script>
<script>
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    reloadSelect("DOI")
  }
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        return data[name]
        break;
    }
  }
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    var stb = $("#stat_table > tbody")
    $("#graph_div").empty()
    $(stb).empty()
    var refstr = $("#sel_ref option:selected").val()
    var sdatdic = new Map()
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      const key = JSON.stringify(d.method)
      if (!(sdatdic.has(key))) {
        sdatdic.set(key, new Map())
      }
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            allowT1 = true
          }
        }
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          }
        }
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    var sdic = new Map()
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    sdic.delete(refstr)
    var graphdat = []
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      key = JSON.parse(keystr)
      Reflect.setPrototypeOf(key, method.prototype)
      th = $("<th/>", { scope: "column" })
      const meth = key
      th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
      const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
      const avals = noNanVals.map(v => Math.abs(v))
      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)
      }
      $(stb).append(row)
      var box = {
        x: noNanVals,
        amean: ss.mean(avals).toFixed(3),
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        type: 'box',
        boxmean: 'sd'
      };
      graphdat.push(box)
    }
    var layout = {
      paper_bgcolor: 'rgba(0,0,0,0)',
      plot_bgcolor: 'rgba(0,0,0,0)',
      gap: 0,
      legend: {
        traceorder: 'reversed',
      },
      xaxis: {
        title: {
          text: 'Energy (eV)',
        }
      },
      bgcolor: '#E2E2E2',
      bordercolor: '#FFFFFF',
      borderwidth: 2,
      // autosize: false,
      width: 850,
      height: 500,
      margin: {
        l: 0,
        r: 10,
        b: 15,
        t: 20,
        pad: 0,
      },
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      exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
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    var mols = new Set(window.filtData.map((d) => d.molecule))
    await window.doiCache.addRange(dois)
    for (const doi of dois) {
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      for (const mol of mols) {
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            return -1
          } else if (!d1.method.isTBE && d2.method.isTBE) {
            return 1
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            } else if (d1.method.name === "TBE" && d2.method.name === "TBE(FC)") {
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            }
            else {
              return 0
            }
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        })
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          }
        }
      }
    }
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        value: JSON.stringify(el)
      }).text(el[0])
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    }
    $(sel_ref).prop("selectedIndex", 0);
    var data = $("#data")
    $(data).empty();
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      var publis = await publiDB.loadAsync()
      var PreviousSetName = undefined
      var CurrentsetName = undefined
      for (const doi of doiCache.keys()) {
        paperdata = window.filtData.filter((d) => {
          return (d.DOI === null ? "" : d.DOI.string) == doi
        })
        var methods = uniq(paperdata.map(d => d.method))
        const sortedMethods = methods.sort((a, b) => {
          if (a.isTBE && !b.isTBE) {
            return -1
          }
          else if (a.isTBE && b.isTBE) {
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              return -1
            }
            else {
              return 1
            }
          }
          else if (!a.isTBE && b.isTBE) {
            return 1
          }
          else {
            return 0
          }
        })
        var div = $('<div/>').appendTo(data)
        CurrentsetName = publis.findSetNameFromDOI(doi, true)
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          $("<h1/>").text(CurrentsetName).appendTo(div)
        }
        $("<h2/>").text(doiCache.get(doi).format('data', { format: 'object' })[0].title).appendTo(div)
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        var head = $("<tr/>")
        $("<thead/>").addClass("sticky").append(head).appendTo(table)
        var tbody = $("<tbody/>").appendTo(table)
        var th = $("<th/>", { scope: "column" })
        head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
        head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
        adjustSticky();
        datadic = new Map()
        for (const dat of paperdata) {
          const key1 = dat.molecule;
          const myT1s = T1ref.get(dat.DOI == null ? "" : dat.DOI.string).get(dat.molecule)
          if (!datadic.has(key1)) {
            datadic.set(key1, new Map())
          }
          const key3 = JSON.stringify(dat.method)
          for (const ex of dat.excitations) {
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                allowT1 = true
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              const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
              if (!datadic.get(key1).has(key2)) {
                datadic.get(key1).set(key2, new Map())
              }
              datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
            }
          }
        }
        for (const [molecule, moldat] of datadic.entries()) {
          var printmol = true;
          const mhchemCE = /^\\ce\{.*\}$/
          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)
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              printmol = false
            }
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            }
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            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]
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                else {
                  td.append(val.toString())
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              tr.append(td)
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            tbody.append(tr)
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        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")) {
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      }
      else {
        $(sel_ref).append(op)
      }
    }
    $(sel_ref).prop("selectedIndex", 0);
    $(sel_ref).trigger("change")
  }
  async function submitdat() {
    if (!DebugMode.Enabled) {
      window.onbeforeunload = () => { return ''; }
      window.onbeforeunload = () => { return ''; }
      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>
  On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked
  with a red asterisk (<span style="color: red;">*</span>) are mandatory).
</p>
<form id="form_dat" action="javascript:submitdat()" method="post">
  <fieldset class="main">
    <fieldset>
      <legend>Import custom files</legend>
      <p>
        Import custom files to compare it's data to the reference datasets.
      </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>
    <fieldset class="table">
      <legend>Data selection</legend>
      <p>Choose each parameter (of course you can select multiple values for each) you can use the <button
          disabled>Select all</button> button to select all items <span hidden
          data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
            data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
            data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span>
      </p>
      <div style="display: inline-block;">
        <label for="DOI_select" class="required">Sets</label>
        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
        <select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
      </div>
      <div style="display:inline-block">
        <label for="mol_select" class="required">Molecules</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">Methods</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 sets</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>
    <fieldset>
      <legend class="required">Vertical excitation kind</legend>
      <p>Choose what kind of vertical excitations you want</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>
    <fieldset id="excitationFilter">
      <legend class="required">Filters</legend>
      <p>Choose other excitation parameters you want</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>Choose if you want to include unsafe values in statistics</p>
        <li id="li_cb_unsafe">
          <input type="checkbox" id="cb_unsafe" name="unsafe">
          <label for="cb_unsafe">Unsafe</label>
        </li>
    </fieldset>
    <fieldset>
      <legend>\(\mathrm{\%T_1}\)</legend>
      <p>Chose the range of \(\mathrm{\%T_1}\) range using the two number box</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>
  </fieldset>
  <input type="submit" value="Load"></input>
</form>
<form id="form_ref">
  <fieldset class="main">
    <fieldset>
      <legend>statistics</legend>
      <p>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
          title="Theoretical best estimate">TBE</abbr> if present- is already selected)</p>
      <label for="sel_ref">Reference</label>
      <select id="sel_ref" onchange="reloadStat()"></select>
    </fieldset>
  </fieldset>
</form>
<p>Now you can see the list of selected data and some statistics about these data</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 >}}