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tjlauertjlauer
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Version 3_0_2
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‎hplcsim.html

+1-6
Original file line numberDiff line numberDiff line change
@@ -162,7 +162,7 @@ <h1><br>Multi-Dimensional Separations</h1>
162162
</td>
163163
<td style="padding-left:10px;">
164164
<input class="export_button" type="button" value="Export Chromatogram" onclick="logExportFileData_Full()">
165-
<h3 style="width:50px; height:25px; float:right;">Version:<br>3.0.1</h3>
165+
<h3 style="width:50px; height:25px; float:right;">Version:<br>3.0.2</h3>
166166
<input class="export_button" type="button" value="Export Selected Compound" onclick="logExportFileData_Selected()">
167167
</td>
168168
</tr>
@@ -525,11 +525,6 @@ <h3 style="width:50px; height:25px; float:right;">Version:<br>3.0.1</h3>
525525
--------------------------------------------------
526526
</td>
527527
</tr>
528-
<tr>
529-
<td colspan="3">
530-
- Full functionality is coming soon!
531-
</td>
532-
</tr>
533528
<tr>
534529
<td>Time Constant:</td>
535530
<td><input class="number" type="number" step="any" id="time_constant_general" onchange="calculatePeaks()" value="0.1" disabled></td>

‎index.php

+2-2
Original file line numberDiff line numberDiff line change
@@ -6,14 +6,14 @@
66
<head>
77
<meta http-equiv="content-type" content="text/html; charset=windows-1252">
88
<meta http-equiv="Refresh"
9-
content="1; url=/hplcsim/3_0_1/hplcsim.html" />
9+
content="1; url=/hplcsim/3_0_2/hplcsim.html" />
1010
</head>
1111
<body>
1212
<main>
1313
<div class="hplc-resources">
1414
<h1 id="page-title">Redirecting to HPLCSim...</h1>
1515
<hr>
16-
<h4>If you are not automatically redirected, <a href="/hplcsim/3_0_1/hplcsim.html">Click Here</a></h4>
16+
<h4>If you are not automatically redirected, <a href="/hplcsim/3_0_2/hplcsim.html">Click Here</a></h4>
1717
</div>
1818
</main>
1919
<?php include($_SERVER['DOCUMENT_ROOT'].'/scaffold/footer.php'); ?>

‎simulator.js

+185-107
Original file line numberDiff line numberDiff line change
@@ -1181,7 +1181,7 @@ function aggregateSignal(data){
11811181
signal += y_targ;
11821182
}
11831183

1184-
var noiseValue = Math.random()*noise;
1184+
var noiseValue = (Math.random()*noise)-(noise/2);
11851185

11861186
aggregate_signal[index] = {
11871187
"t" : j,
@@ -1735,142 +1735,220 @@ function gradientElutionMode(solvent, T, phi_i, phi_f, tD, F, d, L, Et, tG, t0,
17351735
var table = [];
17361736

17371737
//var step = .01;
1738-
var step = parseFloat(((60)/parseFloat(document.getElementById("plot_points_general").value)).toFixed(3));
1738+
//var step = parseFloat(((60)/parseFloat(document.getElementById("plot_points_general").value)).toFixed(3));
17391739

17401740
var tF_max = 0;
17411741

1742-
for(i = 0; i < compoundList.length; i++){
1743-
var cmpdData = [];
1744-
var UsT = 0;
1745-
var W = parseFloat(((Vinj/1000000)*(M[i])).toFixed(15));
1746-
var cache = "";
1747-
var compoundName = compoundList[i];
1742+
var tF = 0.0;
1743+
if (!document.getElementById("auto_time_check").checked) { tF = (parseFloat(document.getElementById("final_time_general").value))/60; }
1744+
1745+
if (tF <= 0.0) {
1746+
//time is determined automatically
17481747

1749-
var compound = compoundList[i];
1748+
var step = parseFloat(((60)/parseFloat(document.getElementById("plot_points_general").value)).toFixed(3));
17501749

1751-
cache += "compound = " + compound + "\n";
1750+
for(i = 0; i < compoundList.length; i++){
1751+
var cmpdData = [];
1752+
var UsT = 0;
1753+
var W = parseFloat(((Vinj/1000000)*(M[i])).toFixed(15));
1754+
var cache = "";
1755+
var compoundName = compoundList[i];
17521756

1753-
if(solvent == "Methanol"){
1754-
var lnkw = (calcGradientMeOH[compound][1]*tKelvin)+calcGradientMeOH[compound][0];
1755-
var S = (calcGradientMeOH[compound][3]*tKelvin)+calcGradientMeOH[compound][2];
1756-
cache += "lnkw = ("+calcGradientMeOH[compound][1]+"*"+tKelvin+")+"+calcGradientMeOH[compound][0]+" = " + lnkw + "\n";
1757-
cache += "S = ("+calcGradientMeOH[compound][3]+"*"+tKelvin+")+"+calcGradientMeOH[compound][2]+" = "+S + "\n";
1758-
} else {
1759-
var lnkw = (calcGradientACN[compound][1]*tKelvin)+calcGradientACN[compound][0];
1760-
var S = (calcGradientACN[compound][3]*tKelvin)+calcGradientACN[compound][2];
1761-
cache += "lnkw = ("+calcGradientACN[compound][1]+"*"+tKelvin+")+"+calcGradientACN[compound][0]+" = " + lnkw + "\n";
1762-
cache += "S = ("+calcGradientACN[compound][3]+"*"+tKelvin+")+"+calcGradientACN[compound][2]+" = "+S + "\n";
1763-
}
1757+
var compound = compoundList[i];
17641758

1765-
var lnk0 = lnkw - (S*(phi_i));
1766-
cache += "lnk0 = " + lnk0 + "\n";
1767-
var k0 = Math.exp(lnk0);
1768-
cache += "k0 = " + k0 + "\n";
1759+
if(solvent == "Methanol"){
1760+
var lnkw = (calcGradientMeOH[compound][1]*tKelvin)+calcGradientMeOH[compound][0];
1761+
var S = (calcGradientMeOH[compound][3]*tKelvin)+calcGradientMeOH[compound][2];
1762+
} else {
1763+
var lnkw = (calcGradientACN[compound][1]*tKelvin)+calcGradientACN[compound][0];
1764+
var S = (calcGradientACN[compound][3]*tKelvin)+calcGradientACN[compound][2];
1765+
}
1766+
1767+
var lnk0 = lnkw - (S*(phi_i));
1768+
var k0 = Math.exp(lnk0);
17691769

1770-
var b = (S*(phi_f-phi_i)*V0)/(F*tG);
1771-
cache += "b = " + b + "\n";
1770+
var b = (S*(phi_f-phi_i)*V0)/(F*tG);
17721771

1773-
var step1 = k0-(tD/t0);
1774-
var step2 = b * step1 + 1;
1775-
var step3 = (t0/b)*Math.log(step2);
1776-
var tR = t0 + tD + step3;
1777-
cache += "tR = " + tR + "\n";
1772+
var step1 = k0-(tD/t0);
1773+
var step2 = b * step1 + 1;
1774+
var step3 = (t0/b)*Math.log(step2);
1775+
var tR = t0 + tD + step3;
17781776

1779-
var kw = Math.exp(lnkw);
1780-
//var phi_e = (1/S)*Math.log((S*(deltaPhi/tG)*kw*t0*(k0-tD/t0)+1)/k0);
1781-
1782-
if((tR-tD-t0) < 0 || (tR-tD-t0) > tG){
1783-
var phi_e = phi_i;
1784-
} else {
1785-
var phi_e = gradientSlope*(tR-tD-t0)+phi_i;
1786-
}
1777+
var kw = Math.exp(lnkw);
1778+
//var phi_e = (1/S)*Math.log((S*(deltaPhi/tG)*kw*t0*(k0-tD/t0)+1)/k0);
17871779

1780+
if((tR-tD-t0) < 0 || (tR-tD-t0) > tG){
1781+
var phi_e = phi_i;
1782+
} else {
1783+
var phi_e = gradientSlope*(tR-tD-t0)+phi_i;
1784+
}
17881785

1786+
var lnke = lnkw - (S*(phi_e));
1787+
var ke = Math.exp(lnke);
17891788

1790-
//console.log("tR: "+tR);
1791-
//console.log("phi_e: "+phi_e);
1792-
//console.log("NEW_phi_e: "+NEW_phi_e);
1793-
//console.log("--------------------");
1789+
var sigma = Math.sqrt(Math.pow((t0*60)*((1+ke)/(Math.sqrt(N))), 2)+Math.pow(tau, 2));
17941790

1795-
//var phi_e = (((phi_f-phi_i)/tG)*tR)+phi_i;
1796-
cache += "phi_e = " + phi_e + "\n";
1791+
var t = 0;
1792+
var j = 0;
1793+
var check = true;
1794+
var loops = 0;
1795+
var tF = 0;
17971796

1798-
var lnke = lnkw - (S*(phi_e));
1799-
cache += "lnke = lnkw - ("+S+"*("+phi_e+")) = " + lnke + "\n";
1800-
var ke = Math.exp(lnke);
1801-
cache += "ke = Math.exp("+lnke+") = " + ke + "\n";
1797+
var compoundArray = new Array();
1798+
compoundArray[0] = compoundList[i];
1799+
compoundArray[1] = ke.toFixed(4);
1800+
compoundArray[2] = tR;
1801+
compoundArray[3] = sigma;
1802+
compoundArray[4] = Math.exp(lnkw);;
1803+
compoundArray[5] = S.toFixed(4);
1804+
tableArray[i] = compoundArray;
1805+
1806+
table[i] = [];
1807+
table[i][0] = compoundList[i];
18021808

1803-
var sigma = Math.sqrt(Math.pow((t0*60)*((1+ke)/(Math.sqrt(N))), 2)+Math.pow(tau, 2));
1804-
cache += "sigma = Math.sqrt(Math.pow(("+t0+"*60)*((1+"+ke+")/(Math.sqrt("+N+"))), 2)+Math.pow("+tau+", 2)) = "+sigma;
1809+
var finalRun = false;
18051810

1806-
//console.log(cache);
1811+
while (t <= tF) {
1812+
var Ct = 1000000*(W/1000000)/(Math.pow((2*Math.PI), 0.5)*(sigma/60)*(F/(60*1000)))*Math.exp(-Math.pow((t-tR),2)/(2*Math.pow((sigma/60), 2)));
1813+
if (loops > 10000000) {
1814+
alert("infinite loop");
1815+
break;
1816+
}
1817+
if (Ct > 0.00001) {
1818+
check = false;
1819+
}
1820+
1821+
if(check == false && finalRun == false){
1822+
//tF += 1;
1823+
tF += (0.02 * tF);
1824+
finalRun = true;
1825+
}
1826+
1827+
cmpdData[j] = {
1828+
"t" : t,
1829+
"Ct" : Ct
1830+
};
1831+
if (check || Ct > 0.00001) {
1832+
tF += step;
1833+
}
1834+
1835+
table[i][j+1]=Ct;
1836+
t += step;
1837+
j++;
1838+
loops++;
1839+
}
1840+
if(tF > tF_max){
1841+
tF_max = tF;
1842+
}
18071843

1808-
var t = 0;
1809-
var j = 0;
1810-
var check = true;
1811-
var loops = 0;
1812-
var tF = 0;
1844+
graphData[i] = cmpdData;
1845+
}
1846+
} else {
1847+
//time is set manually
18131848

1814-
var compoundArray = new Array();
1815-
compoundArray[0] = compoundList[i];
1816-
compoundArray[1] = ke.toFixed(4);
1817-
compoundArray[2] = tR;
1818-
compoundArray[3] = sigma;
1819-
compoundArray[4] = Math.exp(lnkw);;
1820-
compoundArray[5] = S.toFixed(4);
1821-
tableArray[i] = compoundArray;
1822-
1823-
table[i] = [];
1824-
table[i][0] = compoundList[i];
1849+
var step = parseFloat(((60)/parseFloat(document.getElementById("plot_points_general").value)).toFixed(3));
18251850

1826-
var finalRun = false;
1851+
for(i = 0; i < compoundList.length; i++){
1852+
var cmpdData = [];
1853+
var UsT = 0;
1854+
var W = parseFloat(((Vinj/1000000)*(M[i])).toFixed(15));
1855+
var cache = "";
1856+
var compoundName = compoundList[i];
18271857

1828-
//var thisIsATest_peakValue = 0;
1829-
//var thisIsATest_peakTime = 0;
1858+
var compound = compoundList[i];
18301859

1831-
while (t <= tF) {
1832-
var Ct = 1000000*(W/1000000)/(Math.pow((2*Math.PI), 0.5)*(sigma/60)*(F/(60*1000)))*Math.exp(-Math.pow((t-tR),2)/(2*Math.pow((sigma/60), 2)));
1833-
if (loops > 10000000) {
1834-
alert("infinite loop");
1835-
break;
1860+
if(solvent == "Methanol"){
1861+
var lnkw = (calcGradientMeOH[compound][1]*tKelvin)+calcGradientMeOH[compound][0];
1862+
var S = (calcGradientMeOH[compound][3]*tKelvin)+calcGradientMeOH[compound][2];
1863+
} else {
1864+
var lnkw = (calcGradientACN[compound][1]*tKelvin)+calcGradientACN[compound][0];
1865+
var S = (calcGradientACN[compound][3]*tKelvin)+calcGradientACN[compound][2];
18361866
}
1837-
if (Ct > 0.00001) {
1838-
check = false;
1867+
1868+
var lnk0 = lnkw - (S*(phi_i));
1869+
var k0 = Math.exp(lnk0);
1870+
1871+
var b = (S*(phi_f-phi_i)*V0)/(F*tG);
1872+
1873+
var step1 = k0-(tD/t0);
1874+
var step2 = b * step1 + 1;
1875+
var step3 = (t0/b)*Math.log(step2);
1876+
var tR = t0 + tD + step3;
1877+
1878+
var kw = Math.exp(lnkw);
1879+
//var phi_e = (1/S)*Math.log((S*(deltaPhi/tG)*kw*t0*(k0-tD/t0)+1)/k0);
1880+
1881+
if((tR-tD-t0) < 0 || (tR-tD-t0) > tG){
1882+
var phi_e = phi_i;
1883+
} else {
1884+
var phi_e = gradientSlope*(tR-tD-t0)+phi_i;
18391885
}
1840-
1841-
if(check == false && finalRun == false){
1842-
//tF += 1;
1843-
tF += (0.02 * tF);
1844-
finalRun = true;
1886+
1887+
var lnke = lnkw - (S*(phi_e));
1888+
var ke = Math.exp(lnke);
1889+
1890+
var sigma = Math.sqrt(Math.pow((t0*60)*((1+ke)/(Math.sqrt(N))), 2)+Math.pow(tau, 2));
1891+
1892+
var t = 0;
1893+
var j = 0;
1894+
var check = true;
1895+
var loops = 0;
1896+
//var tF = 0;
1897+
1898+
var compoundArray = new Array();
1899+
compoundArray[0] = compoundList[i];
1900+
compoundArray[1] = ke.toFixed(4);
1901+
compoundArray[2] = tR;
1902+
compoundArray[3] = sigma;
1903+
compoundArray[4] = Math.exp(lnkw);;
1904+
compoundArray[5] = S.toFixed(4);
1905+
tableArray[i] = compoundArray;
1906+
1907+
table[i] = [];
1908+
table[i][0] = compoundList[i];
1909+
1910+
var finalRun = false;
1911+
1912+
while (t <= tF) {
1913+
var Ct = 1000000*(W/1000000)/(Math.pow((2*Math.PI), 0.5)*(sigma/60)*(F/(60*1000)))*Math.exp(-Math.pow((t-tR),2)/(2*Math.pow((sigma/60), 2)));
1914+
if (loops > 10000000) {
1915+
alert("infinite loop");
1916+
break;
1917+
}
1918+
if (Ct > 0.00001) {
1919+
check = false;
1920+
}
1921+
1922+
if(check == false && finalRun == false){
1923+
//tF += 1;
1924+
//tF += (0.02 * tF);
1925+
finalRun = true;
1926+
}
1927+
1928+
cmpdData[j] = {
1929+
"t" : t,
1930+
"Ct" : Ct
1931+
};
1932+
if (check || Ct > 0.00001) {
1933+
//tF += step;
1934+
}
1935+
1936+
table[i][j+1]=Ct;
1937+
t += step;
1938+
j++;
1939+
loops++;
18451940
}
1846-
1847-
cmpdData[j] = {
1848-
"t" : t,
1849-
"Ct" : Ct
1850-
};
1851-
if (check || Ct > 0.00001) {
1852-
tF += step;
1941+
if(tF > tF_max){
1942+
tF_max = tF;
18531943
}
1854-
1855-
//if(Ct > thisIsATest_peakValue){
1856-
// thisIsATest_peakValue = Ct;
1857-
// thisIsATest_peakTime = t;
1858-
//}
1859-
1860-
table[i][j+1]=Ct;
1861-
t += step;
1862-
j++;
1863-
loops++;
1864-
}
1865-
if(tF > tF_max){
1866-
tF_max = tF;
1944+
1945+
graphData[i] = cmpdData;
18671946
}
1868-
//console.log("peakValue:\n"+thisIsATest_peakValue);
1869-
//console.log("peakTime:\n"+thisIsATest_peakTime);
18701947

1871-
graphData[i] = cmpdData;
18721948
}
18731949

1950+
1951+
18741952
var percentB = [];
18751953

18761954
for(t = 0; t <= tF_max; t+= step){

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