Mercurial > repos > recetox > isolib

changeset 6:f0fe957df1cc draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628
author recetox
date Thu, 12 Jun 2025 09:17:20 +0000
parents 964b4559eb1b
children
files isolib.R isolib.xml test-data/edge_case.tabular test-data/test8.msp
diffstat 4 files changed, 2337 insertions(+), 14 deletions(-) [+]
line wrap: on
line diff
--- a/isolib.R	Thu May 15 16:42:56 2025 +0000
+++ b/isolib.R	Thu Jun 12 09:17:20 2025 +0000
@@ -148,7 +148,7 @@
             # select all columns which describe the elemental composition
             # remove all 12C, 35Cl etc.
             # remove isotopes which don't occur
-            compositions <- as.data.frame(patterns[[i]][, -c(1, 2)]) |>
+            compositions <- as.data.frame(patterns[[i]][, -c(1, 2), drop = FALSE]) |>
                 dplyr::select(-tidyselect::any_of(monoisotopic$isotope)) |>
                 dplyr::select_if(~ !all(. == 0))
 
@@ -198,7 +198,11 @@
     if (append_isotopes) {
         result <- result |>
             dplyr::mutate(result,
-                full_formula = paste0(formula, " (", isotopes, ")")
+                full_formula = ifelse(
+                    is.na(isotopes) | isotopes == "",
+                    formula,
+                    paste0(formula, " (", isotopes, ")")
+                )
             ) |>
             dplyr::select(-all_of(c("formula", "isotopes"))) |>
             dplyr::rename(formula = full_formula) |>
--- a/isolib.xml	Thu May 15 16:42:56 2025 +0000
+++ b/isolib.xml	Thu Jun 12 09:17:20 2025 +0000
@@ -1,4 +1,4 @@
-<tool id="isolib" name="isolib" version="2.6+galaxy1" profile="21.09">
+<tool id="isolib" name="isolib" version="2.6+galaxy2" profile="21.09">
     <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description>
     <creator>
         <person
@@ -207,55 +207,72 @@
             </conditional>
             <output name="isotope_library" file="test7.msp"/>
         </test>
+        <!-- Test 9: Positive ionization mode with custom adducts -->
+        <test>
+            <param name="input_file" value="edge_case.tabular"/>
+            <conditional name="ionization">
+                <param name="ionization" value="positive"/>
+                <param name="adducts" value="M+H"/>
+            </conditional>
+            <conditional name="rel_to">
+                <param name="value" value="0"/>
+                <param name="threshold" value="10"/>
+            </conditional>
+            <output name="isotope_library" file="test8.msp"/>
+        </test>
     </tests>
     <help><![CDATA[
         This tool computes isotopic patterns for given compounds and adduct forms.
 
         The compound table input file should contain the following columns:
+
         - **name**: Compound name.
         - **formula**: Compound formula.
         - **rt** (optional): Retention time.
 
         The output is a spectral library in the MSP format.
 
-        ## Parameters:
+        Parameters:
 
-        ### **rel_to Modes**:
+        **rel_to Modes**:
+
         - **0**: Normalize to the most intense peak (threshold in percentage).
         - **1**: Normalize to the monoisotopic peak (threshold in percentage).
         - **2**: No normalization (threshold is an absolute probability).
         - **3**: Prune by percentage of most intense peak, output absolute intensities.
         - **4**: Prune by percentage of monoisotopic peak, output absolute intensities.
 
-        ### **Threshold Behavior**:
+        **Threshold Behavior**:
+
         The threshold's units and behavior change based on the selected **rel_to** mode. Use this to tailor output to your downstream needs.
 
-        #### **Threshold for Modes 0, 1, 3, 4 (Percentage of Peak Intensity)**:
+        **Threshold for Modes 0, 1, 3, 4 (Percentage of Peak Intensity)**:
+
         - The threshold is a **percentage** of the most intense or monoisotopic peak.
         - Example 1: To remove isotopes with a probability of less than 1% of the most intense peak, set the threshold to `1` and select **rel_to = 0**.
         - Example 2: To remove isotopes with a probability of less than 1% of the monoisotopic peak, set the threshold to `1` and select **rel_to = 1**.
         - Example 3: To remove isotopes with a probability of less than 1% of the most intense peak but output absolute intensities, set the threshold to `1` and select **rel_to = 3**.
         - Example 4: To remove isotopes with a probability of less than 1% of the monoisotopic peak but output absolute intensities, set the threshold to `1` and select **rel_to = 4**.
 
-        #### **Threshold for Mode 2 (Absolute Probability)**:
+        **Threshold for Mode 2 (Absolute Probability)**:
+
         - The threshold is an **absolute probability** (e.g., `0.01`, `0.0005`, etc.).
         - Example 1: To remove isotopes with a probability of less than `0.01`, set the threshold to `0.01` and select **rel_to = 2**.
         - **Important**: Be cautious with very small threshold values in **rel_to = 2**. If the threshold is too low (e.g., `0.0001`), it may prune almost all peaks, resulting in a sparse or empty output. Similarly, a threshold that is too high may result in no isotopes being removed.
         - Consider using threshold values like `0.01`, `0.1`, or `0.5` depending on your data.
 
-        ### **General Guidance**:
+        **General Guidance**:
+
         - **Threshold Selection**:
+
         - For **modes 0, 1, 3, and 4**: The threshold is **relative** to the most intense or monoisotopic peak, and a **percentage** threshold works well for most data sets.
         - For **mode 2**: The threshold is **absolute**, and users must be careful not to choose a value that’s too small or too large.
         
-        #### Example Scenarios:
+        Example Scenarios:
+
         1. **Scenario 1**: You have a dataset with peaks that vary significantly in intensity. You want to keep isotopes that are at least 1% of the most intense peak. Set the threshold to `1` and use **rel_to = 0** or **rel_to = 3**.
         2. **Scenario 2**: You want to remove isotopes with an absolute probability below `0.005` regardless of peak intensity. Set the threshold to `0.005` and use **rel_to = 2**.
 
-
-
-
-        @TOOL_VERSION@
     ]]></help>
     <citations>
         <citation type="doi">10.1021/acs.analchem.5b00941</citation>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/edge_case.tabular	Thu Jun 12 09:17:20 2025 +0000
@@ -0,0 +1,176 @@
+name	formula	rt	group
+Glyphosate	C3H8NO5P		QCmix+
+Chlormequat chloride	C5H13NCl		QCmix+
+(Aminomethyl)phosphonic acid	CH6NO3P		QCmix+
+alpha-Fluoro-beta-alanine	C3H6NO2F		QCmix+
+5-fluorouracil	C4H3N2O2F		QCmix+
+Gemcitabine	C9H11N3O4F2	1.10	QCmix+
+Cyclophosphamide	C7H15N2O2Cl2P	4.20	QCmix+
+Cytarabine	C9H13N3O5	0.80	QCmix+
+Ifosfamide	C7H15N2O2Cl2P	3.90	QCmix+
+Paraquat dichloride	C12H14N2		QCmix+
+Acetaminophen sulfate	C8H9NO5S	0.50	QCmix+
+Acetaminophen mercapturate	C13H16N2O5S	2.30	QCmix+
+Resorcinol	C6H6O2		QCmix+
+Caffeic acid 3-O-sulfate	C9H8O7S		QCmix+
+Omethoate	C5H12NO4PS	1.30	QCmix+
+Malathion dicarboxylic Acid	C6H11O6PS2	4.30	QCmix+
+4-Nitrophenol	C6H5NO3		QCmix+
+2-(diethylamino)-6-methylpyrimidin-4-ol	C9H15N3O	1.60	QCmix+
+"O,O-Dimethyldithiophosphate"	C2H7O2PS2	4.30	QCmix+
+"1,3-Dichloro-2-propanol"	C3H6OCl2		QCmix+
+Acetaminophen	C8H9NO2	1.50	QCmix+
+Methylparaben	C8H8O3	6.80	QCmix+
+Butylparaben	C11H14O3	6.80	QCmix+
+Bentazone	C10H12N2O3S		QCmix+
+"2,4-Dihydroxybenzophenone"	C13H10O3	7.20	QCmix+
+"2,6-Diethylaniline"	C10H15N	5.10	QCmix+
+DEET	C12H17NO	5.80	QCmix+
+"2,4-Dichlorophenol"	C6H4OCl2	0.80	QCmix+
+3-Phenoxybenzoic acid	C13H10O3	7.16	QCmix+
+"3,5,6-Trichloro-2-pyridinol"	C5H2NOCl3	6.80	QCmix+
+Perfluorohexanesulfonic acid	C6HO3F13S		QCmix+
+"2,4-Dibromophenol"	C6H4OBr2		QCmix+
+Bisphenol A	C15H16O2	7.10	QCmix+
+Benzophenone	C13H10O	7.20	QCmix+
+"Tris(1,3-dichloro-2-propyl) phosphate"	C9H15O4Cl6P	7.40	QCmix+
+Ibuprofen	C13H18O2		QCmix+
+Ipconazole	C18H24N3OCl	7.60	QCmix+
+Chlorfenvinphos	C12H14O4Cl3P	7.40	QCmix+
+Fipronil sulfone	C12H4N4O2Cl2F6S	7.24	QCmix+
+"2,3,4,5-Tetrachlorophenol"	C6H2OCl4		QCmix+
+"Tris(2,3-dibromopropyl) phosphate"	C9H15O4Br6P		QCmix+
+Mono-2-ethylhexyl phthalate	C16H22O4	8.04	QCmix+
+Fipronil	C12H4N4OCl2F6S	7.07	QCmix+
+Perfluorooctanesulfonic acid	C8HO3F17S		QCmix+
+"2,3,4,5-Tetrabromophenol"	C6H2OBr4		QCmix+
+Perfluorooctanoic acid	C8HO2F15		QCmix+
+Triclosan	C12H7O2Cl3	5.65	QCmix+
+Perfluorononanoic acid	C9HO2F17		QCmix+
+Paclitaxel	C47H51NO14	8.00	QCmix+
+Acetaminophen glucuronide	C14H17NO8	3.00	QCmix+
+Lidocaine	C14H22N2O	1.70	QCmix+
+"Bis(1,3-dichloro-2-propyl) phosphate"	C6H11O4Cl4P	6.30	QCmix+
+Irinotecan Hydrochloride Trihydrate	C33H38N4O6	6.80	QCmix+
+5-Azacytidine	C8H12N4O5		QCmix+
+Dacarbazine	C6H10N6O	1.00	QCmix+
+"1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane"	C4H3OF7		QCmix+
+Tamoxifen Citrate	C26H29NO	7.10	QCmix+
+Amoxicillin	C16H19N3O5S	1.20	QCmix+
+Bisphenol S Bis-b-d-Glucuronide	C24H26O16S		QCmix+
+Pentafluoroethanesulfonic acid	C2HO3F5S		QCmix+
+Crotetamide	C12H22N2O2	4.20	QCmix+
+Deoxynivalenol	C15H20O6	2.20	QCmix+
+Cotinine	C10H12N2O	1.00	QCmix+
+Hydroxycotinine	C10H12N2O2	0.90	QCmix+
+Bisphenol A b-D-Glucuronide	C21H24O8		QCmix+
+Fumonisin b1	C34H59NO15	6.00	QCmix+
+Vincristine	C46H56N4O10	5.60	QCmix+
+alpha-Hexabromocyclododecane	C12H18Br6		QCmix+
+Etoposide	C29H32O13	7.30	QCmix+
+Methotrexate	C20H22N8O5	3.30	QCmix+
+Aminopterin	C19H20N8O5	2.60	QCmix+
+Bisphenol A sulfate	C15H16O5S		QCmix+
+Ciprofloxacin	C17H18N3O3F	4.30	QCmix+
+Benzo[a]anthracene	C18H12		QCmix+
+Dibutyl decanedioate	C18H34O4	7.70	QCmix+
+Benzo[a]pyrene	C20H12		QCmix+
+"Indeno[1,2,3-cd]pyrene"	C22H12		QCmix+
+"2,2',4,4',5,5'-Hexachlorobiphenyl"	C12H4Cl6		QCmix+
+Bis(2-ethylhexyl) terephthalate	C24H38O4	8.00	QCmix+
+Bis(2-ethylhexyl) phthalate	C24H38O4	8.04	QCmix+
+Tris(2-ethylhexyl) trimellitate	C33H54O6	9.90	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate	C24H34O4Br4		QCmix+
+Abamectin 	C48H72O14		PM4+
+Acetamiprid 	C10H11N4Cl	4.13	PM4+
+Ametryn 	C9H17N5S	5.66	PM4+
+Amitraz 	C19H23N3	7.97	PM4+
+Azoxystrobin 	C22H17N3O5	7.51	PM4+
+Benalaxyl 	C20H23NO3	7.60	PM4+
+Benzoximate 	C18H18NO5Cl	7.68	PM4+
+Boscalid 	C18H12N2OCl2	7.40	PM4+
+Butafenacil 	C20H18N2O6ClF3	7.31	PM4+
+Carbetamide 	C12H16N2O3	4.92	PM4+
+Carfentrazone ethyl 	C15H14N3O3Cl2F3	7.43	PM4+
+Chlorantraniliprole 	C18H14N5O2BrCl2	7.30	PM4+
+Clofentezine 	C14H8N4Cl2	7.93	PM4+
+Cymoxanil 	C7H10N4O3	3.61	PM4+
+Cyprodinil 	C14H15N3	7.39	PM4+
+Cyromazine 	C6H10N6	0.81	PM4+
+Dimoxystrobin 	C19H22N2O3	7.58	PM4+
+Dinotefuran 	C7H14N4O3	1.54	PM4+
+Doramectin 	C50H74O14		PM4+
+Eprinomectin 	C49H73NO14		PM4+
+Famoxadon 	C22H18N2O4		PM4+
+Fenazaquin 	C20H22N2O	9.68	PM4+
+Fenhexamid 	C14H17NO2Cl2	7.28	PM4+
+Fenpyroximate 	C24H27N3O4	8.51	PM4+
+Flonicamid 	C9H6N3OF3	1.75	PM4+
+Fluazinam	C13H4N4O4Cl2F6		PM4+
+Fludioxonil 	C12H6N2O2F2	7.07	PM4+
+Fluoxastrobin 	C21H16N4O5ClF	7.62	PM4+
+Flutolanil 	C17H16NO2F3	7.01	PM4+
+Furalaxyl 	C17H19NO4	7.04	PM4+
+Halofenozide 	C18H19N2O2Cl	7.09	PM4+
+Imazalil 	C14H14N2OCl2	5.14	PM4+
+Imidacloprid 	C9H10N5O2Cl	3.88	PM4+
+Ivermectin 	C48H74O14		PM4+
+Kresoxim methyl 	C18H19NO4	7.60	PM4+
+Mandipropamid 	C23H22NO4Cl	7.54	PM4+
+Mepanipyrim 	C14H13N3	7.50	PM4+
+Mepronil 	C17H19NO2	7.26	PM4+
+Metaflumizone 	C24H16N4O2F6	7.64	PM4+
+Metalaxyl 	C15H21NO4	6.64	PM4+
+Methoxyfenozide 	C22H28N2O3	7.21	PM4+
+Moxidectin 	C37H53NO8	8.67	PM4+
+Myclobutanil 	C15H17N4Cl	7.08	PM4+
+Nitenpyram 	C11H15N4O2Cl	1.69	PM4+
+Oxadixyl 	C14H18N2O4	5.40	PM4+
+Picoxystrobin 	C18H16NO4F3	7.33	PM4+
+Piperonyl butoxide 	C19H30O5		PM4+
+Prochloraz 	C15H16N3O2Cl3	7.67	PM4+
+Prometon 	C10H19N5O	4.22	PM4+
+Pymetrozine 	C10H11N5O	1.47	PM4+
+Pyracarbolid 	C13H15NO2	5.83	PM4+
+Pyrimethanil 	C12H13N3	6.88	PM4+
+Pyriproxyfen 	C20H19NO3	8.01	PM4+
+Quinoxyfen 	C15H8NOCl2F	8.34	PM4+
+Rotenone 	C23H22O6	8.44	PM4+
+Secbumeton 	C10H19N5O	4.22	PM4+
+Spiroxamine 	C18H35NO2	5.76	PM4+
+Tebufenozide 	C22H28N2O2	7.29	PM4+
+Tebufenpyrad 	C18H24N3OCl	7.71	PM4+
+Terbumeton 	C10H19N5O	4.22	PM4+
+Triadimefon 	C14H16N3O2Cl	7.19	PM4+
+Trifloxystrobin 	C20H19N2O4F3	7.58	PM4+
+Zoxamide 	C14H16NO2Cl3	7.57	PM4+
+Acibenzolar-S-methyl 	C8H6N2OS2	7.84	PM5+
+Bupirimate 	C13H24N4O3S	7.10	PM5+
+Buprofezin 	C16H23N3OS	7.55	PM5+
+Carboxin 	C12H13NO2S	6.69	PM5+
+Clethodim 	C17H26NO3ClS	7.81	PM5+
+Clothianidin 	C6H8N5O2ClS	3.50	PM5+
+Cyazofamid 	C13H13N4O2ClS	7.40	PM5+
+Ethiprole 	C13H9N4OCl2F3S	6.87	PM5+
+Ethofumesate 	C13H18O5S	6.95	PM5+
+Fenamidone 	C17H17N3OS	7.28	PM5+
+Fipronil 	C12H4N4OCl2F6S	7.08	PM5+
+Flubendiamide 	C23H22N2O4F7IS	7.31	PM5+
+Flufenacet 	C14H13N3O2F4S	7.14	PM5+
+Hexythiazox 	C17H21N2O2ClS	8.01	PM5+
+Mefenacet 	C16H14N2O2S	7.73	PM5+
+Mesotrione 	C14H13NO7S		PM5+
+Methoprotryne 	C11H21N5OS	6.34	PM5+
+Metribuzin 	C8H14N4OS	5.56	PM5+
+Prometryne 	C10H19N5S	6.31	PM5+
+Propargite 	C19H26O4S	7.69	PM5+
+Prothioconazole 	C14H15N3OCl2S		PM5+
+Pyridaben 	C19H25N2OClS	8.08	PM5+
+Simetryn 	C8H15N5S	4.97	PM5+
+Sulfentrazone 	C11H10N4O3Cl2F2S	5.92	PM5+
+Terbutryn 	C10H19N5S	6.31	PM5+
+Thiabendazole 	C10H7N3S	3.30	PM5+
+Thiacloprid 	C10H9N4ClS	5.32	PM5+
+Thiamethoxam 	C8H10N5O3ClS	2.88	PM5+
+Thiofanox 	C9H18N2O2S		PM5+
+Tricyclazole 	C9H7N3S		PM5+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test8.msp	Thu Jun 12 09:17:20 2025 +0000
@@ -0,0 +1,2126 @@
+NAME: Glyphosate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C3H8N1O5P1
+charge: 1
+ionization_mode: positive
+precursor_mz: 170.021284986
+Num Peaks: 1
+170.021285308091 100
+
+NAME: Chlormequat chloride (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C5H13N1Cl1
+charge: 1
+ionization_mode: positive
+precursor_mz: 123.080928096
+Num Peaks: 2
+123.080928588091 100
+125.077978478091 31.9957761351637
+
+NAME: (Aminomethyl)phosphonic acid (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C1H6N1O3P1
+charge: 1
+ionization_mode: positive
+precursor_mz: 112.015805682
+Num Peaks: 1
+112.015806004091 100
+
+NAME: alpha-Fluoro-beta-alanine (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C3H6N1O2F1
+charge: 1
+ionization_mode: positive
+precursor_mz: 108.045532652
+Num Peaks: 1
+108.045533094091 100
+
+NAME: 5-fluorouracil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C4H3N2O2F1
+charge: 1
+ionization_mode: positive
+precursor_mz: 131.025131556
+Num Peaks: 1
+131.025132008091 100
+
+NAME: Gemcitabine (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C9H11N3O4F2
+charge: 1
+ionization_mode: positive
+precursor_mz: 264.079038272
+retention_time: 1.1
+Num Peaks: 1
+264.079038714091 100
+
+NAME: Cyclophosphamide (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C7H15N2O2Cl2P1
+charge: 1
+ionization_mode: positive
+precursor_mz: 261.03209571
+retention_time: 4.2
+Num Peaks: 3
+261.032096102091 100
+263.029145992091 63.9915522703273
+265.026195882091 10.2372969049151
+
+NAME: Cytarabine (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C9H13N3O5
+charge: 1
+ionization_mode: positive
+precursor_mz: 244.092796516
+retention_time: 0.8
+Num Peaks: 1
+244.092796998091 100
+
+NAME: Ifosfamide (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C7H15N2O2Cl2P1
+charge: 1
+ionization_mode: positive
+precursor_mz: 261.03209571
+retention_time: 3.9
+Num Peaks: 3
+261.032096102091 100
+263.029145992091 63.9915522703273
+265.026195882091 10.2372969049151
+
+NAME: Paraquat dichloride (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H14N2
+charge: 1
+ionization_mode: positive
+precursor_mz: 187.122974448
+Num Peaks: 2
+187.122974920091 100
+188.126329760091 12.9788739512787
+
+NAME: Acetaminophen sulfate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C8H9N1O5S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 232.027419388
+retention_time: 0.5
+Num Peaks: 1
+232.027419580091 100
+
+NAME: Acetaminophen mercapturate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C13H16N2O5S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 313.085268612
+retention_time: 2.3
+Num Peaks: 2
+313.085268814091 100
+314.088623654091 14.0604467805519
+
+NAME: Resorcinol (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C6H6O2
+charge: 1
+ionization_mode: positive
+precursor_mz: 111.044055432
+Num Peaks: 1
+111.044055884091 100
+
+NAME: Caffeic acid 3-O-sulfate (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C9H8O7S1
+charge: 1
+ionization_mode: positive
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+NAME: Omethoate (M+H)
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+NAME: Malathion dicarboxylic Acid (M+H)
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+NAME: 4-Nitrophenol (M+H)
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+NAME: 2-(diethylamino)-6-methylpyrimidin-4-ol (M+H)
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+NAME: O,O-Dimethyldithiophosphate (M+H)
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+NAME: 1,3-Dichloro-2-propanol (M+H)
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+NAME: Acetaminophen (M+H)
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+NAME: Methylparaben (M+H)
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+NAME: Butylparaben (M+H)
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+NAME: Bentazone (M+H)
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+NAME: 2,4-Dihydroxybenzophenone (M+H)
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+NAME: 2,6-Diethylaniline (M+H)
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+NAME: DEET (M+H)
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+NAME: 2,4-Dichlorophenol (M+H)
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+NAME: 3-Phenoxybenzoic acid (M+H)
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+NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
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+NAME: Perfluorohexanesulfonic acid (M+H)
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+NAME: 2,4-Dibromophenol (M+H)
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+NAME: Bisphenol A (M+H)
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+NAME: Ipconazole (M+H)
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+NAME: Chlorfenvinphos (M+H)
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+NAME: 2,3,4,5-Tetrabromophenol (M+H)
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+NAME: Triclosan (M+H)
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+NAME: Paclitaxel (M+H)
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+NAME: Irinotecan Hydrochloride Trihydrate (M+H)
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+NAME: Dacarbazine (M+H)
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+NAME: 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane (M+H)
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+NAME: Tamoxifen Citrate (M+H)
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+NAME: Amoxicillin (M+H)
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+NAME: Crotetamide (M+H)
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+NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)
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