--- a/test-data/compounds_pos.csv	Wed Jun 22 13:07:01 2022 +0000
+++ b/test-data/compounds_pos.csv	Wed Jul 06 10:38:39 2022 +0000
@@ -1,33 +1,33 @@
-Compounds,mz,rt
-2-diethylamino-6-methyl pyrimidin-4-ol one,182.12879,345.0
-5-hydroxy-thiabendazole,218.03826,315.0
-acetamiprid-N-desmethyl,209.05885,526.2
-Acetochlor,270.12554,1158.6
-Avermectin B1a (Abamectin),895.49221,1663.8
-Benzophenone-3 (Oxybenzone),229.08592,1178.4
-Butocarboxim,191.0849,1267.8
-Carbendazim,192.07676,339.0
-Cefoperazone,646.1497,1755.0
-Chlorfenvinphos,358.97681,1255.8
-Chlormequat,122.0737,54.0
-Desisopropylatrazine,174.0541,399.0
-Dichlorvos,220.9532,763.2
-Dimethyldithiophosphate,158.96979,615.0
-Emamectin B1a,886.5311,1663.8
-Fluopyram,397.05369,1161.0
-Hydroxy-tebuconazole,324.14733,1098.6
-Isoproturon,207.14919,936.0
-Ivermectin B1a ,897.4971,1650.0
-Malathion dicarboxilic acid,274.98075,574.8
-Methamidophos,142.0086,139.2
-Metolachlor,284.14119,1158.0
-"N,N-diethyl-m-toluamide ou DEET",192.13829,945.0
-Nigericin,747.4654,1663.8
-Omethoate,214.02975,237.0
-Prochloraz,376.03809,1271.4
-p-Toluenesulfonamide,172.04323,393.0
-Rifaximin,786.3596,1183.2
-Spinosad A (Spinosyn A),732.4681,1212.0
-TCMTB,238.9766,1032.0
-Trichlorfon (Dylox),256.9299,444.0
-Tylosin,916.5264,909.0
+Compound_name,mz,rtsec,inchikey,elemcomposition
+2-diethylamino-6-methyl pyrimidin-4-ol one,182.12879,345.0,,
+5-hydroxy-thiabendazole,218.03826,315.0,,
+acetamiprid-N-desmethyl,209.05885,526.2,,
+Acetochlor,270.12554,1158.6,,
+Avermectin B1a (Abamectin),895.49221,1663.8,,
+Benzophenone-3 (Oxybenzone),229.08592,1178.4,,
+Butocarboxim,191.0849,1267.8,,
+Carbendazim,192.07676,339.0,,
+Cefoperazone,646.1497,1755.0,,
+Chlorfenvinphos,358.97681,1255.8,,
+Chlormequat,122.0737,54.0,,
+Desisopropylatrazine,174.0541,399.0,,
+Dichlorvos,220.9532,763.2,,
+Dimethyldithiophosphate,158.96979,615.0,,
+Emamectin B1a,886.5311,1663.8,,
+Fluopyram,397.05369,1161.0,,
+Hydroxy-tebuconazole,324.14733,1098.6,,
+Isoproturon,207.14919,936.0,,
+Ivermectin B1a ,897.4971,1650.0,,
+Malathion dicarboxilic acid,274.98075,574.8,,
+Methamidophos,142.0086,139.2,,
+Metolachlor,284.14119,1158.0,,
+"N,N-diethyl-m-toluamide ou DEET",192.13829,945.0,,
+Nigericin,747.4654,1663.8,,
+Omethoate,214.02975,237.0,,
+Prochloraz,376.03809,1271.4,,
+p-Toluenesulfonamide,172.04323,393.0,,
+Rifaximin,786.3596,1183.2,,
+Spinosad A (Spinosyn A),732.4681,1212.0,,
+TCMTB,238.9766,1032.0,,
+Trichlorfon (Dylox),256.9299,444.0,,
+Tylosin,916.5264,909.0,,