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tjlauertjlauer
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Version 3_3_0
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‎hplcsim.html

+3-2
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@@ -10,7 +10,8 @@
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gtag('config', 'UA-111207257-1');
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</script>
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<title>Multi-Dimensional Separations</title>
13+
<!--<title>Multi-Dimensional Separations</title>-->
14+
<title>HPLC Simulator 3.3.0</title>
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<link rel="stylesheet" type="text/css" href="sim_css.css">
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<meta charset="utf-8">
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<link rel="icon" href="/images/mini-icon.png">
@@ -185,7 +186,7 @@ <h3 style="width:50px; height:25px; float:right;">Version:<br>3.0.3</h3>
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</td>
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<td>
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<input class="export_button" type="button" value="Export Chromatogram" onclick="logExportFileData_Full()">
188-
<h3 style="width:50px; height:25px; float:right;">Version:<br>3.2.0</h3>
189+
<h3 style="width:50px; height:25px; float:right;">Version:<br>3.3.0</h3>
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<input class="export_button" type="button" value="Export Selected Compound" onclick="logExportFileData_Selected()">
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</td>
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</tr>

‎index.php

+2-2
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@@ -6,14 +6,14 @@
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<head>
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<meta http-equiv="content-type" content="text/html; charset=windows-1252">
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<meta http-equiv="Refresh"
9-
content="1; url=/hplcsim/3_2_0/hplcsim.html" />
9+
content="1; url=hplcsim.html" />
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</head>
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<body>
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<main>
1313
<div class="hplc-resources">
1414
<h1 id="page-title">Redirecting to HPLCSim...</h1>
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<hr>
16-
<h4>If you are not automatically redirected, <a href="/hplcsim/3_2_0/hplcsim.html">Click Here</a></h4>
16+
<h4>If you are not automatically redirected, <a href="hplcsim.html">Click Here</a></h4>
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</div>
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</main>
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<?php include($_SERVER['DOCUMENT_ROOT'].'/scaffold/footer.php'); ?>

‎simulator.js

+120-87
Original file line numberDiff line numberDiff line change
@@ -81,96 +81,76 @@ var compoundList = [
8181

8282
var calcGradientACN_Agilent_SBC18 = {
8383
//"Compound Name": [ln kw intercept, ln kw slope, S intercept, S slope],
84-
"N-benzylformamide": [4.11763684964633, -0.00859108668819096, 5.72460154055311, -0.004518391449322835],
85-
"benzylalcohol": [4.295870151731668, -0.00838504826707623, 5.11516782884082, -0.0035429892224701012],
86-
"phenol": [7.250245913957449, -0.01623644076804236, 8.080764119773358, -0.011393740748934839],
87-
"3-phenylpropanol": [6.979319890216979, -0.011916768623047113, 8.913709246999934, -0.00977469046200866],
88-
"p-chlorophenol": [10.853767117959531, -0.022819863346957618, 12.933042037683173, -0.021129750042128245],
89-
"acetophenone": [8.396675806, -0.01459999476, 10.0447521, -0.01180610814],
90-
"benzonitrile": [9.157574281447951, -0.018693495104451376, 9.933437736260569, -0.014607943615296394],
91-
"nitrobenzene": [10.709052818652065, -0.021722028876511597, 11.913552746640644, -0.019092652251069955],
92-
"methylbenzoate": [9.736348393086557, -0.017804279807352354, 10.511061065621254, -0.013937724488517097],
93-
"anisole": [10.619453288436164, -0.02027269140388422, 11.524487520896395, -0.017394070021991195],
94-
"benzene": [10.44880732516308, -0.019639538882926806, 10.982731964464346, -0.016380707763880318],
95-
"p-nitrotoluene": [12.640177028747386, -0.024650000794250664, 14.110519191618183, -0.0227133244127602],
96-
"p-nitrobenzylchloride": [14.606820002699553, -0.029833906766707965, 17.071583915484293, -0.029903671253214692],
97-
"toluene": [12.620918352164775, -0.023122296489957304, 13.477923070957644, -0.020736302933891882],
98-
"benzophenone": [14.072155096078763, -0.025488280205364526, 15.875496292470416, -0.023860401325815152],
99-
"bromobenzene": [13.8638573956341, -0.02595715959089104, 15.087285684478196, -0.024450098570551106],
100-
"naphthalene": [15.63919469704874, -0.029463036485079655, 17.392590529166682, -0.029003464987497615],
101-
"ethylbenzene": [15.020728922213326, -0.027352050407686294, 16.45404067792924, -0.026482537881368524],
102-
"p-xylene": [14.62975194741648, -0.02609635317889557, 15.43623038724321, -0.023540985427180604],
103-
"p-dichlorobenzene": [15.561553538993556, -0.028722422384016594, 16.846328292929112, -0.027388726937070666],
104-
"propylbenzene": [16.948939478253603, -0.029923292573128975, 18.036356827939073, -0.027912591078851634],
105-
"n-butylbenzene": [18.161616836431968, -0.030503467927069025, 18.38213053057011, -0.025855676201241597],
106-
"diethylformamide": [4.02358028702793, -0.00593748531320223, 11.4679326302866, -0.0123072072560952],
107-
"methylparaben": [11.4111369378345, -0.0228188521038433, 22.526811115202, -0.0366649524457222],
108-
"ethylparaben": [11.1898101697198, -0.0216321215335735, 17.0359605776335, -0.0269714258248205],
109-
"propylparaben": [11.0596971062141, -0.020133642293226, 14.1858776754127, -0.0200270391872307],
110-
"butylparaben": [12.1341303147334, -0.0211029280202196, 14.026391259171, -0.018467385725791],
111-
"acetanilide": [6.99233786611718, -0.0139326286293655, 10.9138048720276, -0.014891861475092],
112-
"propiophenone": [9.65102894789204, -0.015987532340238, 10.7187934245166, -0.012507833154392],
113-
"butyrophenone": [12.0552481653964, -0.0199003704613709, 14.7871477768746, -0.0201212808687109],
114-
"valerophenone": [11.2311772882595, -0.0170491283515628, 10.7488618780099, -0.0107369614592026],
115-
"hexanophenone": [13.0781795720922, -0.0197554842203633, 12.3839302756758, -0.0130680713075359],
116-
"heptanophenone": [12.9705190560471, -0.0182211003263966, 10.8623066945769, -0.00850288263012924],
117-
"octanophenone": [14.3891847086718, -0.0199033409824707, 11.7236631163352, -0.00894938100296847],
118-
"ibuprofen": [5.59239458233024, -0.00434643221635735, -6.93530425991638, 0.0489485565782194],
119-
"Loratidine": [6.46, 0.000, 18.75, -0.026],
120-
"Impurity-A": [11.2, -0.017, 55.14, -0.105],
121-
"Impurity-B": [9.7, -0.012, 43.51, -0.069],
122-
"Impurity-C": [6.24, -0.003, 9.51, 0.008],
123-
"Impurity-D": [3.19, 0.011, 5.38, 0.015],
124-
"Impurity-E": [3.55, 0.013, 8.14, 0.009],
125-
"Impurity-F": [2.62, 0.015, -2.09, 0.037],
126-
"Impurity-G": [4.36, 0.010, 0.72, 0.029],
84+
"N-benzylformamide": [4.11763685, -0.008591087, 5.724601541, -0.004518391],
85+
"benzylalcohol": [4.295870152, -0.008385048, 5.115167829, -0.003542989],
86+
"phenol": [7.250245914, -0.016236441, 8.08076412, -0.011393741],
87+
"3-phenylpropanol": [6.97931989, -0.011916769, 8.913709247, -0.00977469],
88+
"p-chlorophenol": [10.85376712, -0.022819863, 12.93304204, -0.02112975],
89+
"benzonitrile": [9.157574281, -0.018693495, 9.933437736, -0.014607944],
90+
"nitrobenzene": [10.70905282, -0.021722029, 11.91355275, -0.019092652],
91+
"methylbenzoate": [9.736348393, -0.01780428, 10.51106107, -0.013937724],
92+
"anisole": [10.61945329, -0.020272691, 11.52448752, -0.01739407],
93+
"benzene": [10.44880733, -0.019639539, 10.98273196, -0.016380708],
94+
"p-nitrotoluene": [12.64017703, -0.024650001, 14.11051919, -0.022713324],
95+
"p-nitrobenzylchloride": [14.60682, -0.029833907, 17.07158392, -0.029903671],
96+
"toluene": [12.62091835, -0.023122296, 13.47792307, -0.020736303],
97+
"benzophenone": [14.0721551, -0.02548828, 15.87549629, -0.023860401],
98+
"bromobenzene": [13.8638574, -0.02595716, 15.08728568, -0.024450099],
99+
"naphthalene": [15.6391947, -0.029463036, 17.39259053, -0.029003465],
100+
"ethylbenzene": [15.02072892, -0.02735205, 16.45404068, -0.026482538],
101+
"p-xylene": [14.62975195, -0.026096353, 15.43623039, -0.023540985],
102+
"p-dichlorobenzene": [15.56155354, -0.028722422, 16.84632829, -0.027388727],
103+
"propylbenzene": [16.94893948, -0.029923293, 18.03635683, -0.027912591],
104+
"n-butylbenzene": [18.16161684, -0.030503468, 18.38213053, -0.025855676],
105+
"diethylformamide": [4.023580287, -0.005937485, 11.46793263, -0.012307207],
106+
"methylparaben": [11.41113694, -0.022818852, 22.52681112, -0.036664952],
107+
"ethylparaben": [11.18981017, -0.021632122, 17.03596058, -0.026971426],
108+
"propylparaben": [11.05969711, -0.020133642, 14.18587768, -0.020027039],
109+
"butylparaben": [12.13413031, -0.021102928, 14.02639126, -0.018467386],
110+
"acetanilide": [6.992337866, -0.013932629, 10.91380487, -0.014891861],
111+
//[OLD] "acetophenone": [7.56435145, -0.014076608, 8.205918005, -0.009648801],
112+
"acetophenone": [8.396675806, -0.014599995, 10.0447521, -0.011806108],
113+
"propiophenone": [9.651028948, -0.015987532, 10.71879342, -0.012507833],
114+
"butyrophenone": [12.05524817, -0.01990037, 14.78714778, -0.020121281],
115+
"valerophenone": [11.23117729, -0.017049128, 10.74886188, -0.010736961],
116+
"hexanophenone": [13.07817957, -0.019755484, 12.38393028, -0.013068071],
117+
"heptanophenone": [12.97051906, -0.0182211, 10.86230669, -0.008502883],
118+
"octanophenone": [14.38918471, -0.019903341, 11.72366312, -0.008949381],
119+
"Ibuprofen": [5.592394582, -0.004346432, -6.93530426, 0.048948557],
120+
"Loratidine": [6.568915, -0.000766667, 3.09189, 0.026066667],
121+
"Impurity-A": [10.522385, -0.014566667, -3.91414, 0.088933333],
122+
"Impurity-B": [9.638725, -0.0115, 1.263735, 0.069766667],
123+
"Impurity-C": [6.31166, -0.003066667, 9.61285, 0.007666667],
124+
"Impurity-D": [9.67081, -0.010733333, 5.158785, 0.0161],
125+
"Impurity-E": [11.10164, -0.012266667, 8.09002, 0.0092],
126+
"Impurity-F": [11.8243, -0.015333333, -2.245835, 0.037566667],
127+
"Impurity-G": [10.72881, -0.010733333, 0.538315, 0.0299]
127128
}
128129

129130
var calcGradientMeOH_Agilent_SBC18 = {
130131
//"Compound Name": [ln kw intercept, ln kw slope, S intercept, S slope],
131-
"N-benzylformamide": [9.164256973698459, -0.02056138653509061, 11.017552429310824, -0.017627024734002957],
132-
"benzylalcohol": [9.368291799905602, -0.02044397690961204, 10.719335353513642, -0.017293059939322706],
133-
"phenol": [10.528635454669072, -0.024096647274333242, 11.830889215104005, -0.020815067582978557],
134-
"3-phenylpropanol": [13.990046610542905, -0.028603819813134486, 14.869796455088817, -0.024560711558855575],
135-
"p-chlorophenol": [15.861739909834881, -0.03486502200878007, 16.61089215982821, -0.030667729059069244],
136-
"acetophenone": [10.653179001828002, -0.02131414397680926, 12.326072909876794, -0.019996315953535758],
137-
"benzonitrile": [10.51274763619913, -0.02166400338685396, 12.538014443255712, -0.02085416530130655],
138-
"nitrobenzene": [12.077706680960972, -0.025014753882566368, 12.825033442420875, -0.021807386141678032],
139-
"methylbenzoate": [13.820020039954208, -0.02737258643594428, 14.762757063401498, -0.02472742162094264],
140-
"anisole": [13.103233159526095, -0.026162704070098193, 13.235300319411905, -0.022293188047843478],
141-
"benzene": [12.79279454930435, -0.025133621563273766, 12.89520867762737, -0.02189002373674944],
142-
"p-nitrotoluene": [14.783529711252328, -0.029673985457580394, 15.031584762786096, -0.025339654409184665],
143-
"p-nitrobenzylchloride": [16.364970805591096, -0.03408790047687219, 17.116251860081324, -0.03061188374616741],
144-
"toluene": [15.67880353961861, -0.030163537531225547, 15.060060720664186, -0.025233838160978087],
145-
"benzophenone": [18.601522937006184, -0.03594300992712139, 19.634722807368355, -0.03334126588775872],
146-
"bromobenzene": [17.712516295303878, -0.03500806434412767, 17.70340522317306, -0.031615757661614736],
147-
"naphthalene": [20.307889560692914, -0.04065942707536027, 20.02083287112345, -0.03650363138267144],
148-
"ethylbenzene": [19.094169428831844, -0.03690048224162992, 18.509629573953802, -0.03225261521523469],
149-
"p-xylene": [18.601129054735626, -0.03523252467484119, 17.15440900790893, -0.028311194595588108],
150-
"p-dichlorobenzene": [19.827805654558052, -0.03851035621541407, 19.46621766710542, -0.0343040373662159],
151-
"propylbenzene": [21.667241339921787, -0.04077994058619559, 20.28349365146609, -0.03399212706819865],
152-
"n-butylbenzene": [24.29235971858094, -0.0451391923516342, 22.217297337226874, -0.03671425777979378],
153-
"diethylformamide": [4.02358028702793, -0.00593748531320223, 11.4679326302866, -0.0123072072560952],
154-
"methylparaben": [11.4111369378345, -0.0228188521038433, 22.526811115202, -0.0366649524457222],
155-
"ethylparaben": [11.1898101697198, -0.0216321215335735, 17.0359605776335, -0.0269714258248205],
156-
"propylparaben": [11.0596971062141, -0.020133642293226, 14.1858776754127, -0.0200270391872307],
157-
"butylparaben": [12.1341303147334, -0.0211029280202196, 14.026391259171, -0.018467385725791],
158-
"acetanilide": [6.99233786611718, -0.0139326286293655, 10.9138048720276, -0.014891861475092],
159-
"propiophenone": [9.65102894789204, -0.015987532340238, 10.7187934245166, -0.012507833154392],
160-
"butyrophenone": [12.0552481653964, -0.0199003704613709, 14.7871477768746, -0.0201212808687109],
161-
"valerophenone": [11.2311772882595, -0.0170491283515628, 10.7488618780099, -0.0107369614592026],
162-
"hexanophenone": [13.0781795720922, -0.0197554842203633, 12.3839302756758, -0.0130680713075359],
163-
"heptanophenone": [12.9705190560471, -0.0182211003263966, 10.8623066945769, -0.00850288263012924],
164-
"octanophenone": [14.3891847086718, -0.0199033409824707, 11.7236631163352, -0.00894938100296847],
165-
"ibuprofen": [5.59239458233024, -0.00434643221635735, -6.93530425991638, 0.0489485565782194],
166-
"Loratidine": [6.46, 0.000, 18.75, -0.026],
167-
"Impurity-A": [11.2, -0.017, 55.14, -0.105],
168-
"Impurity-B": [9.7, -0.012, 43.51, -0.069],
169-
"Impurity-C": [6.24, -0.003, 9.51, 0.008],
170-
"Impurity-D": [3.19, 0.011, 5.38, 0.015],
171-
"Impurity-E": [3.55, 0.013, 8.14, 0.009],
172-
"Impurity-F": [2.62, 0.015, -2.09, 0.037],
173-
"Impurity-G": [4.36, 0.010, 0.72, 0.029],
132+
"N-benzylformamide": [9.164256974, -0.020561387, 11.01755243, -0.017627025],
133+
"benzylalcohol": [9.3682918, -0.020443977, 10.71933535, -0.01729306],
134+
"phenol": [10.52863545, -0.024096647, 11.83088922, -0.020815068],
135+
"3-phenylpropanol": [13.99004661, -0.02860382, 14.86979646, -0.024560712],
136+
"p-chlorophenol": [15.86173991, -0.034865022, 16.61089216, -0.030667729],
137+
"acetophenone": [10.653179, -0.021314144, 12.32607291, -0.019996316],
138+
"benzonitrile": [10.51274764, -0.021664003, 12.53801444, -0.020854165],
139+
"nitrobenzene": [12.07770668, -0.025014754, 12.82503344, -0.021807386],
140+
"methylbenzoate": [13.82002004, -0.027372586, 14.76275706, -0.024727422],
141+
"anisole": [13.10323316, -0.026162704, 13.23530032, -0.022293188],
142+
"benzene": [12.79279455, -0.025133622, 12.89520868, -0.021890024],
143+
"p-nitrotoluene": [14.78352971, -0.029673985, 15.03158476, -0.025339654],
144+
"p-nitrobenzylchloride": [16.36497081, -0.0340879, 17.11625186, -0.030611884],
145+
"toluene": [15.67880354, -0.030163538, 15.06006072, -0.025233838],
146+
"benzophenone": [18.60152294, -0.03594301, 19.63472281, -0.033341266],
147+
"bromobenzene": [17.7125163, -0.035008064, 17.70340522, -0.031615758],
148+
"naphthalene": [20.30788956, -0.040659427, 20.02083287, -0.036503631],
149+
"ethylbenzene": [19.09416943, -0.036900482, 18.50962957, -0.032252615],
150+
"p-xylene": [18.60112905, -0.035232525, 17.15440901, -0.028311195],
151+
"p-dichlorobenzene": [19.82780565, -0.038510356, 19.46621767, -0.034304037],
152+
"propylbenzene": [21.66724134, -0.040779941, 20.28349365, -0.033992127],
153+
"n-butylbenzene": [24.29235972, -0.045139192, 22.21729734, -0.036714258]
174154
}
175155

176156
var calcGradientACN_Agilent_SBC8 = {
@@ -295,6 +275,47 @@ function readdImpurities(compounds){
295275
return compounds;
296276
}*/
297277

278+
function updateCompoundsList_keepIfIncluded(mobilePhase){
279+
if(mobilePhase == "MeOH"){ var compounds = Object.keys(calcGradientMeOH); } else { var compounds = Object.keys(calcGradientACN); }
280+
281+
var removedCompounds = [];
282+
283+
console.log(compoundList);
284+
285+
compoundListNew = [];
286+
for(indx = 0; indx < compoundList.length; indx++){
287+
if(compounds.includes(compoundList[indx])){
288+
compoundListNew[compoundListNew.length] = compoundList[indx];
289+
} else {
290+
console.log(" Removed "+compoundList[indx]);
291+
removedCompounds[removedCompounds.length] = compoundList[indx];
292+
}
293+
}
294+
compoundList = compoundListNew;
295+
console.log(compoundList);
296+
297+
var alertText_removedCompounds = "";
298+
if(removedCompounds.length > 0){
299+
if(removedCompounds.length == 1){
300+
alertText_removedCompounds += "For current conditions, no data exists for the following compound:\n\n";
301+
alertText_removedCompounds += removedCompounds[0];
302+
alertText_removedCompounds += "\n\nThis compound has been removed from the list.";
303+
} else {
304+
alertText_removedCompounds = "For current conditions, no data exists for the following compounds:\n\n";
305+
for(indx = 0; indx < removedCompounds.length; indx++){
306+
alertText_removedCompounds += removedCompounds[indx];
307+
if(indx+1 < removedCompounds.length){ alertText_removedCompounds += ", "; }
308+
if(indx+2 == removedCompounds.length){ alertText_removedCompounds += "and "; }
309+
}
310+
alertText_removedCompounds += "\n\nThese compounds have been removed from the list.";
311+
}
312+
}
313+
314+
updateCompoundsTable(mobilePhase);
315+
316+
return alertText_removedCompounds
317+
}
318+
298319
function updateCompoundsList(compound){
299320
var elementID = "compoundsTable_"+compound;
300321
console.log(elementID);
@@ -1576,6 +1597,7 @@ function isocraticElutionMode(t0, T, phi, N, tau, Vinj, F, solvent, compoundList
15761597
//step = .01;
15771598
for (i = 0; i < compoundName.length; i++) {
15781599
var cmpdData = [];
1600+
console.log(compoundName[i]);
15791601

15801602
var k = calcKprime(t0, T, phi, compoundName[i], solvent)[2];
15811603
var tR = (t0/60)*(1+k);
@@ -1755,7 +1777,7 @@ function isocraticElutionMode(t0, T, phi, N, tau, Vinj, F, solvent, compoundList
17551777
}
17561778
//console.log("----------");
17571779
tableArray = tableArray.sort(compareSecondColumn);
1758-
//displayTable(tableArray);
1780+
displayTable(tableArray);
17591781
updateTable(tableArray);
17601782
//calcResolution(phi,T,resolution_maxTime,tableArray);
17611783
graphData = updateGraphData(compoundName, tableArray, graphData);
@@ -2267,6 +2289,14 @@ function calculatePeaks() {
22672289

22682290
var solvent = document.getElementById("solvent_b_text").innerHTML; //Organic Modifier
22692291

2292+
if(solvent == "Acetonitrile"){
2293+
var alertText_removedCompounds = updateCompoundsList_keepIfIncluded("ACN");
2294+
} else {
2295+
var alertText_removedCompounds = updateCompoundsList_keepIfIncluded("MeOH");
2296+
}
2297+
2298+
console.log(compoundList);
2299+
22702300
var d = checkIfValid("d", document.getElementById('inner_diameter_column').value); //*column diameter
22712301
var L = checkIfValid("L", document.getElementById('length_column').value); //*column length
22722302
var Vinj = checkIfValid("Vinj", document.getElementById('injection_volume_chrom').value); //*injection volume
@@ -2435,6 +2465,9 @@ function calculatePeaks() {
24352465
} else {
24362466
//document.getElementById("now_loaded").disabled = false;
24372467
}
2468+
console.log("--------------------------------------------------");
2469+
2470+
if(alertText_removedCompounds != ""){ alert(alertText_removedCompounds); }
24382471
}
24392472

24402473
function load() {

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