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---
title: "Multiple dataset"
date: 2019-09-27 16:41
draft: false
---
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< link rel = "stylesheet" type = "text/css" href = "/css/modal.css" / >
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< link rel = "stylesheet" type = "text/css" href = "/css/form.css" / >
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< link rel = "stylesheet" type = "text/css" href = "/css/table.css" / >
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< script src = "/js/data.js" type = "text/javascript" > < / script >
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< script src = "https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js" > < / script >
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$("#Geom_th").attr("hidden", false)
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break;
case "fluo":
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$("#Geom_th").attr("hidden", false)
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await reloadContent()
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}
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async function reloadStat() {
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key = JSON.parse(keystr)
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key.shift()
Reflect.setPrototypeOf(key[0], method.prototype)
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Reflect.setPrototypeOf(key[1], DOI.prototype)
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var td = $("< td / > ")
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}
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$("< a / > ", {
href: el.url,
target: "_blank"
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}).html(publi.format('citation', {
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format: 'html',
lang: 'en-US'
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})).appendTo(td)
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var box = {
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x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
type: 'box',
boxmean: 'sd'
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};
graphdat.push(box)
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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,
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r: 10,
b: 15,
t: 20,
pad: 0,
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async function reloadContent() {
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window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
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doiCache.clear()
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processingIndicator.isActive = true
const LatexInline = ['\\(', '\\)']
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window.filtData = window.dats
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$('#form_dat > fieldset > div > select').each(function () {
const prop = $(this).attr("name")
const values = $(this).val()
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window.filtData = window.filtData.filter((d) => {
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if (typeof values == "undefined" || values == null) {
return false
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return values.includes(JSON.stringify(d[prop]))
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})
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await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
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op = $("< option / > ", {
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value: JSON.stringify(el)
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}).text(el[1])
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$(data).empty();
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paperdata = window.filtData.filter((d) => {
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return d.DOI.string == doi
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return -1
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return -1
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else {
return 1
}
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return 1
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else {
return 0
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var head = $("< tr / > ")
$("< thead / > ").append(head).appendTo(table)
var tbody = $("< tbody / > ").appendTo(table)
head.append(["Molecule", "Transition"].map(x => $("< th / > ").text(x)))
head.append(sortedMethods.map(x => $("< th / > ").text(x.toString())))
datadic = new Map()
for (const dat of paperdata) {
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if (!datadic.has(key1)) {
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const key3 = JSON.stringify(dat.method)
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Reflect.setPrototypeOf(ex.type,excitationType.prototype)
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if (window.filterParams[1] & ex.type != 0) {
const key2 = JSON.stringify([ex.initial, ex.final, ex.type])
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datadic.get(key1).set(key2, new Map())
}
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
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}
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}
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}
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for (const [molecule, moldat] of datadic.entries()) {
var printmol = true;
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)
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})
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tr.append(td)
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tbody.append(tr)
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}
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}
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await MathJax.typesetPromise()
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}
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await reloadStat()
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}
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async function submitdat(){
window.onbeforeunload = () => {return '';}
await reloadContent();
}
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< / script >
{{< getDataFilesName > }}
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< p >
In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
For this follow this steps
< ol >
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< li > Select a value type (Absorption, fluorescence or \(\Delta \text{ZPE}\))< / li >
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< li > You can add custom files if you want< / li >
< li > Choose each parameters (of course you can select multiples values for each)< / li >
< ul >
< li > Molecule< / li >
< li > Method< / li >
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< li > Publication< / li >
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< li > Allow:< / li >
< ul id = "AllowList" >
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< li > Unsafe< / li >
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< / ul >
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< / ul >
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< li > 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)< / li >
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< li > Now you can see the list of selected data and some statistics about these data< / li >
< / ol >
< / p >
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< form id = "form_dat" action = "javascript:submitdat()" method = "post" >
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< fieldset >
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< legend > Data type< / legend >
< input type = "radio" id = "abs" value = "abs" name = "datatype" >
< label for = "abs" > Absorption< / label >
< input type = "radio" id = "fluo" value = "fluo" name = "datatype" >
< label for = "fluo" > Fluorescence< / label >
< input type = "radio" id = "zpe" value = "zpe" name = "datatype" >
< label for = "zpe" > \(\Delta \text{ZPE}\)< / label >
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< / fieldset >
< fieldset >
< div >
< label for = "customFiles_input" > Add custom data file< / label >
< input type = "file" multiple onchange = "reloadSelect()" id = "customFiles_input" disabled = true > < / input >
< / div >
< / fieldset >
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< fieldset class = "table" >
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< div >
< label for = "mol_select" > Molecule< / label >
< select multiple id = "mol_select" name = "molecule" > < / select >
< / div >
< div >
< label for = "method_select" > Method< / label >
< select multiple id = "method_select" name = "method" > < / select >
< / div >
< div >
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< label for = "DOI_select" > Publication< / label >
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< select multiple id = "DOI_select" name = "DOI" > < / select >
< / div >
< / fieldset >
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< fieldset id = "excitationFilter" >
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< legend > Filters< / legend >
< ul class = "nestedCbList" style = "padding-left: 0em;" >
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< li >
< input type = "checkbox" onchange = "nestedCheckbox_change(event)" id = "cb_exType_All" > < / input >
< label for = "cb_exType_All" > All< / label >
< / li >
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< ul id = "cb_exTypeList" class = "nestedCbList" >
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< / ul >
< li id = "li_cb_unsafe" >
< input type = "checkbox" id = "cb_unsafe" name = "unsafe" >
< label for = "cb_unsafe" > Unsafe< / label >
< / li >
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< / fieldset >
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< input type = "submit" disabled = true value = "Load" > < / input >
< / form >
< form id = "form_ref" >
< label for = "sel_ref" > Reference< / label >
< select id = "sel_ref" onchange = "reloadStat()" > < / select >
< / form >
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< section id = "data" >
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< / section >
< section >
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< table id = "stat_table" class = "datatable" >
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< thead >
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< th > Method< / th >
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< th > Publication< / th >
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< th > Min< / th >
< th > Max< / th >
< th > Mean< / th >
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< th > Absolute Mean< / th >
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< th > Median< / th >
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< th > Absolute Median< / th >
< th > RMS< / th >
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< th > Variance< / th >
< th > Standard deviation< / th >
< / thead >
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< tbody >
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< / tbody >
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< div id = "graph_div" > < / div >
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< / table >
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< / section >
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{{< waitModal > }}