changeset 9:174a523cb1da draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author computational-metabolomics
date Thu, 13 Jun 2024 11:42:28 +0000
parents cb4aeec93d49
children da7ae20b5838
files README.rst flagRemove.R frag4feature.R macros.xml purityX.R test-data/averageFragSpectra_output_all.RData test-data/averageFragSpectra_output_all_only.RData test-data/averageFragSpectra_output_inter.RData test-data/averageFragSpectra_output_intra.RData test-data/combineAnnotations_combined_annotations.sqlite test-data/createDatabase_output.sqlite test-data/createDatabase_output_eic.sqlite test-data/createMSP_output_av_all_metadata.msp test-data/createMSP_output_av_all_metadata_custom_adducts.msp test-data/filterFragSpectra_output.RData test-data/filterFragSpectra_output_prec.tsv test-data/flagRemove_output.tsv test-data/frag4feature_output.RData test-data/frag4feature_output.tsv test-data/purityA_output.RData test-data/purityX_output.RData test-data/spectralMatching_db_with_spectral_matching.sqlite test-data/spectralMatching_db_with_spectral_matching_instrumentTypes.sqlite
diffstat 23 files changed, 740 insertions(+), 727 deletions(-) [+]
line wrap: on
line diff
--- a/README.rst	Wed Jun 12 16:08:23 2024 +0000
+++ b/README.rst	Thu Jun 13 11:42:28 2024 +0000
@@ -3,13 +3,13 @@
 |Git| |Bioconda| |License|
 
 
-Version v1.16.2+galaxy2
+Version v1.28.0+galaxy0
 ------------------------
 
   - msPurity
-     - bioconductor-mspurity v1.16.2
+     - bioconductor-mspurity v1.28.0
   - Galaxy tools
-     - v2
+     - v0
 
 About
 ------
@@ -26,10 +26,8 @@
 * Bioconductor: http://bioconductor.org/packages/msPurity/
 * Vignette: https://bioconductor.org/packages/devel/bioc/vignettes/msPurity/inst/doc/msPurity-vignette.html
 * Manual: http://bioconductor.org/packages/devel/bioc/manuals/msPurity/man/msPurity.pdf
-* Bioconductor mirror code: https://github.com/Bioconductor-mirror/msPurity
 * Github code: https://github.com/computational-metabolomics/mspurity
 * Bioconda (stable): https://anaconda.org/bioconda/bioconductor-mspurity
-* Conda (dev and testing): https://anaconda.org/tomnl/bioconductor-mspurity
 
 
 Dependencies
@@ -54,6 +52,12 @@
 
 Changes
 -------------------------
+v1.28.0-galaxy0
+  - Version bump to v1.28.0
+  - createMSP now uses the median precursor MZ and precursor RT in the MSP files
+  - flagRemove updated to handle different xcms version objects internally within msPurity R function
+  - Relevant unit tests updated and further tidying up of repo
+
 v1.16.2-galaxy2 
   - Fix for purityX galaxy tool (https://github.com/computational-metabolomics/mspurity-galaxy/issues/53) 
   - Cleanup of xml based on updated lint requirements
--- a/flagRemove.R	Wed Jun 12 16:08:23 2024 +0000
+++ b/flagRemove.R	Thu Jun 13 11:42:28 2024 +0000
@@ -1,4 +1,5 @@
 library(msPurity)
+library(xcms)
 library(optparse)
 print(sessionInfo())
 option_list <- list(
@@ -117,19 +118,25 @@
 
 print(opt)
 
-getxcmsSetObject <- function(xobject) {
-    # XCMS 1.x
-    if (class(xobject) == "xcmsSet") {
-        return(xobject)
-    }
-    # XCMS 3.x
-    if (class(xobject) == "XCMSnExp") {
-        # Get the legacy xcmsSet object
-        suppressWarnings(xset <- as(xobject, "xcmsSet"))
-        xcms::sampclass(xset) <- xset@phenoData$sample_group
-        return(xset)
-    }
-}
+# This R function can handle both XCMS object versions (so following code
+# no longer required - kept here for reference)
+# getxcmsSetObject <- function(xobject) {
+#   # XCMS 1.x
+#   if (class(xobject) == "xcmsSet"){
+#     return(xobject)
+#   }
+#   # XCMS 3.x
+#   if (class(xobject) == "XCMSnExp") {
+#     # Get the legacy xcmsSet object
+#     suppressWarnings(xset <- as(xobject, "xcmsSet"))
+#     if (!is.null(xset@phenoData$sample_group)){
+#       xcms::sampclass(xset) <- xset@phenoData$sample_group
+#     }else{
+#       xcms::sampclass(xset) <- "."
+#     }
+#     return(xset)
+#   }
+# }
 
 
 loadRData <- function(rdata_path, name) {
@@ -138,9 +145,9 @@
     return(get(ls()[ls() %in% name]))
 }
 
-xset <- getxcmsSetObject(loadRData(opt$xset_path, c("xset", "xdata")))
+xset <- loadRData(opt$xset_path, c("xset", "xdata"))
 
-print(xset)
+
 if (is.null(opt$samplelist)) {
     blank_class <- opt$blank_class
 } else {
@@ -157,6 +164,8 @@
 }
 
 
+
+
 if (is.null(opt$multilist)) {
     ffrm_out <- flag_remove(xset,
         pol = opt$polarity,
@@ -201,15 +210,6 @@
     )
 } else {
     # nolint start
-    # TODO
-    # xsets <- split(xset, multilist_df$multlist)
-    #
-    # mult_grps <- unique(multilist_df$multlist)
-    #
-    # for (mgrp in mult_grps){
-    #   xset_i <- xsets[mgrp]
-    #   xcms::group(xset_i,
-    #
-    # }
+    # TODO - potential for multilist analysis (e)
     # nolint end
 }
--- a/frag4feature.R	Wed Jun 12 16:08:23 2024 +0000
+++ b/frag4feature.R	Thu Jun 13 11:42:28 2024 +0000
@@ -81,7 +81,11 @@
     if (class(xobject) == "XCMSnExp") {
         # Get the legacy xcmsSet object
         suppressWarnings(xset <- as(xobject, "xcmsSet"))
-        sampclass(xset) <- xset@phenoData$sample_group
+        if (!is.null(xset@phenoData$sample_group)) {
+            xcms::sampclass(xset) <- xset@phenoData$sample_group
+        } else {
+            xcms::sampclass(xset) <- "."
+        }
         return(xset)
     }
 }
@@ -96,6 +100,7 @@
 print(pa@fileList)
 print(xset@filepaths)
 
+
 if (is.null(opt$intense)) {
     intense <- FALSE
 } else {
--- a/macros.xml	Wed Jun 12 16:08:23 2024 +0000
+++ b/macros.xml	Thu Jun 13 11:42:28 2024 +0000
@@ -1,17 +1,17 @@
 <?xml version="1.0"?>
 <macros>
-    <token name="@TOOL_VERSION@">1.16.2</token>
-    <token name="@GALAXY_TOOL_VERSION@">2</token>
+    <token name="@TOOL_VERSION@">1.28.0</token>
+    <token name="@GALAXY_TOOL_VERSION@">0</token>
 
     <xml name="requirements">
         <requirements>
            <requirement type="package" version="@TOOL_VERSION@" >bioconductor-mspurity</requirement>
-           <requirement type="package" version="1.46.0" >bioconductor-camera</requirement>
-           <requirement type="package" version="3.12.0" >bioconductor-xcms</requirement>
-           <requirement type="package" version="1.18.0" >bioconductor-mspuritydata</requirement>
-           <requirement type="package" version="1.6.6">r-optparse</requirement>
-           <requirement type="package" version="1.3.1">r-rpostgres</requirement>
-           <requirement type="package" version="0.10.21">r-rmysql</requirement>
+           <requirement type="package" version="1.58.0" >bioconductor-camera</requirement>
+           <requirement type="package" version="4.0.0" >bioconductor-xcms</requirement>
+           <requirement type="package" version="1.30.0" >bioconductor-mspuritydata</requirement>
+           <requirement type="package" version="1.7.5">r-optparse</requirement>
+           <requirement type="package" version="1.4.7">r-rpostgres</requirement>
+           <requirement type="package" version="0.10.27">r-rmysql</requirement>
             <yield />
         </requirements>
     </xml>
--- a/purityX.R	Wed Jun 12 16:08:23 2024 +0000
+++ b/purityX.R	Thu Jun 13 11:42:28 2024 +0000
@@ -74,14 +74,18 @@
 
 getxcmsSetObject <- function(xobject) {
   # XCMS 1.x
-  if (class(xobject) == "xcmsSet") {
+  if (class(xobject) == "xcmsSet"){
     return(xobject)
   }
   # XCMS 3.x
   if (class(xobject) == "XCMSnExp") {
     # Get the legacy xcmsSet object
     suppressWarnings(xset <- as(xobject, "xcmsSet"))
-    sampclass(xset) <- xset@phenoData$sample_group
+    if (!is.null(xset@phenoData$sample_group)){
+      xcms::sampclass(xset) <- xset@phenoData$sample_group
+    }else{
+      xcms::sampclass(xset) <- "."
+    }
     return(xset)
   }
 }
Binary file test-data/averageFragSpectra_output_all.RData has changed
Binary file test-data/averageFragSpectra_output_all_only.RData has changed
Binary file test-data/averageFragSpectra_output_inter.RData has changed
Binary file test-data/averageFragSpectra_output_intra.RData has changed
Binary file test-data/combineAnnotations_combined_annotations.sqlite has changed
Binary file test-data/createDatabase_output.sqlite has changed
Binary file test-data/createDatabase_output_eic.sqlite has changed
--- a/test-data/createMSP_output_av_all_metadata.msp	Wed Jun 12 16:08:23 2024 +0000
+++ b/test-data/createMSP_output_av_all_metadata.msp	Thu Jun 13 11:42:28 2024 +0000
@@ -1,6 +1,6 @@
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -10,15 +10,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -28,7 +28,7 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
--- a/test-data/createMSP_output_av_all_metadata_custom_adducts.msp	Wed Jun 12 16:08:23 2024 +0000
+++ b/test-data/createMSP_output_av_all_metadata_custom_adducts.msp	Thu Jun 13 11:42:28 2024 +0000
@@ -1,6 +1,6 @@
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -10,15 +10,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+H+NH3]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -28,15 +28,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -46,15 +46,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M-H]-
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M-H]-
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -64,15 +64,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+TEST
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+TEST
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+TEST
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -82,15 +82,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
 126.53768157959	2499.31469726562	0.5
 
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:SPACE+]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:SPACE+]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE SPACE+]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -100,7 +100,7 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100
Binary file test-data/filterFragSpectra_output.RData has changed
--- a/test-data/filterFragSpectra_output_prec.tsv	Wed Jun 12 16:08:23 2024 +0000
+++ b/test-data/filterFragSpectra_output_prec.tsv	Thu Jun 13 11:42:28 2024 +0000
@@ -1,324 +1,324 @@
-"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"cid"	"filename"	"inPurity"	"pid"	"precurMtchID"	"precurMtchScan"	"precurMtchRT"	"precurMtchMZ"	"precurMtchPPM"	"retentionTime"	"fileid"	"seqNum"	"purity_pass_flag"
-"12"	112.050766766484	112.050651550293	112.087196350098	67.47903	55.2769038	80.361672	36223791.266206	133522503.549415	7158012.5	8555976.39592391	1	21.054952458659	1	9	"LCMSMS_2.mzML"	1	384	466	462	64.427298	112.050704956055	0.55162878935702	64.958766	1	466	TRUE
-"12"	112.05085569128	112.050621032715	112.120460510254	67.634034	55.4140188	80.555406	36139265.8017591	133395720.51942	7426335.5	8522973.08164079	1	20.3803986860233	2	400	"LCMSMS_1.mzML"	1	1218	472	468	65.376156	112.050743103027	1.00479600749392	65.928894	2	472	TRUE
-"14"	113.03541992282	113.034698486328	113.059997558594	83.441172	72.006432	95.851296	88462324.9597518	348004137.88132	18599380	22772249.3980656	1	27.431622141047	1	11	"LCMSMS_2.mzML"	1	499	604	600	81.93093	113.034736633301	6.04491512630164	82.463394	1	604	TRUE
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	1	1321	596	594	81.344292	113.034736633301	5.61834418239318	81.70764	2	596	TRUE
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	0.472133563046185	1380	667	666	90.601068	113.034713745117	5.8208310964319	90.871572	2	667	FALSE
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	0.950632241095866	226	277	276	40.9547952	116.070838928223	1.7359353575902	41.2252842	1	277	TRUE
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	1	281	343	342	49.182402	116.070831298828	1.67020474130592	49.452918	1	343	TRUE
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	1	337	410	408	57.5697876	116.070770263672	1.14435981103166	57.9341562	1	410	TRUE
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-"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1110	343	342	49.3156656	116.070823669434	2.29036885341395	49.586265	2	343	TRUE
-"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1165	409	408	57.7060356	116.070785522461	1.96171554657148	57.976677	2	409	TRUE
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-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	0.926032123629646	270	329	324	46.926273	138.05485534668	1.04861948291394	47.539992	1	329	TRUE
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	1	291	355	354	50.6971758	138.054748535156	0.27492966828249	50.9677686	1	355	TRUE
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	0.982863487460479	347	422	420	59.113914	138.054809570312	0.717038133786177	59.477268	1	422	TRUE
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-"75"	156.07623784067	156.026504516602	156.076812744141	48.5632728	36.4997796	62.309778	489345708.143109	1618269928.56375	57025944	100794751.690022	1	19.8260786354117	2	450	"LCMSMS_1.mzML"	1	1196	446	444	62.309778	156.076553344727	2.02147399973867	62.673012	2	446	TRUE
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-"77"	158.090977512596	157.992492675781	158.092468261719	44.0806488	31.850268	56.9384052	45829048.4233895	158954748.927492	4950029.5	10075169.186439	1	21.085999665894	2	452	"LCMSMS_1.mzML"	0.897284870200624	1058	280	276	41.0984136	158.092376708984	8.85057712168554	41.6124906	2	280	TRUE
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-"88"	164.930363340782	164.920318603516	165.000762939453	40.331784	27.436638	52.3652958	44606234.834488	181017913.491933	9182994	11636503.0263511	1	21.6820650392366	2	459	"LCMSMS_1.mzML"	0.927795470693746	1039	257	252	38.0417766	164.930099487305	1.59978715885581	38.6629848	2	257	TRUE
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-"89"	165.054460611227	165.054306030273	165.09098815918	70.461672	58.3416642	82.686066	157204927.610844	633134818.725802	31821408	41756665.6144017	1	31.7047589812144	1	68	"LCMSMS_2.mzML"	1	458	555	552	75.78993	165.054412841797	0.289416168852581	76.24689	1	555	TRUE
-"89"	165.054493582072	165.054382324219	165.091018676758	70.627524	58.478901	82.86993	157329282.103013	633950618.797678	31930138	41817543.0206629	1	31.9990026564801	2	460	"LCMSMS_1.mzML"	1	1233	490	486	67.634034	165.054458618164	0.211832509161606	68.179014	2	490	TRUE
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-"97"	170.092213123268	170.092147827148	170.092346191406	61.39704	47.662548	75.040038	267899037.578791	846450471.557467	26622692	51264780.9400775	1	18.5362904930613	1	72	"LCMSMS_2.mzML"	1	377	458	456	63.683916	170.092178344727	0.204468744060742	64.033398	1	458	TRUE
-"97"	170.092213123268	170.092147827148	170.092346191406	61.39704	47.662548	75.040038	267899037.578791	846450471.557467	26622692	51264780.9400775	1	18.5362904930613	1	72	"LCMSMS_2.mzML"	0.751851935279909	438	531	528	72.774312	170.092163085938	0.294177665958547	73.216398	1	531	TRUE
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	1	1149	389	384	54.6427758	170.092239379883	0.117628016757482	55.2882408	2	389	TRUE
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	1	1207	459	456	63.848922	170.092193603516	0.151498739048505	64.292004	2	459	TRUE
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	0.767818411875926	1267	531	528	72.943668	170.092163085938	0.330916576252497	73.38288	2	531	TRUE
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-"114"	182.080982868609	182.080917358398	182.102294921875	70.461672	58.3416642	82.686066	1563848744.77677	6414500163.81639	316817504	422520130.563081	1	34.0643344907297	1	83	"LCMSMS_2.mzML"	1	452	548	546	75.040038	182.080978393555	0.0245772731716239	75.386076	1	548	TRUE
-"114"	182.080982868609	182.080917358398	182.102294921875	70.461672	58.3416642	82.686066	1563848744.77677	6414500163.81639	316817504	422520130.563081	1	34.0643344907297	1	83	"LCMSMS_2.mzML"	1	462	560	558	76.520544	182.081024169922	0.226829361757037	76.884018	1	560	TRUE
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1225	481	480	66.865908	182.081039428711	0.283802406121786	67.1364	2	481	TRUE
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1281	548	546	75.21942	182.080963134766	0.135208640850934	75.565278	2	548	TRUE
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1289	557	552	75.972048	182.081008911133	0.116197987332698	76.599252	2	557	TRUE
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-"152"	204.121491500524	204.05583190918	204.142135620117	56.9384052	44.0806488	69.154026	945349158.533167	3774433902.84221	192277952	245432737.225034	1	31.3148658869282	2	499	"LCMSMS_1.mzML"	0.808846763694402	1202	453	450	63.078168	204.122863769531	6.72280511552544	63.534138	2	453	TRUE
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-"180"	218.138404003909	218.121429443359	218.138565063477	89.6403	77.267322	102.298554	296926228.209568	1187869786.86911	57167692	76221287.9379987	1	30.4965862650654	1	126	"LCMSMS_2.mzML"	1	566	685	684	92.725812	218.138473510742	0.318636385945355	92.996412	1	685	TRUE
-"180"	218.138404003909	218.121429443359	218.138565063477	89.6403	77.267322	102.298554	296926228.209568	1187869786.86911	57167692	76221287.9379987	1	30.4965862650654	1	126	"LCMSMS_2.mzML"	0.756767952399567	621	751	750	101.49993	218.138488769531	0.38858642125517	101.770446	1	751	TRUE
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	0.74813521899954	1337	615	612	83.64567	218.138366699219	0.0831858567062568	84.100632	2	615	TRUE
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	1	1395	685	684	92.927058	218.138458251953	0.336514392014067	93.19755	2	685	TRUE
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	0.75512635718691	1450	751	750	101.700294	218.13850402832	0.546364516374229	101.97081	2	751	TRUE
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-"488"	352.062745791249	352.062316894531	352.062835693359	112.983072	98.516814	126.441198	74676607.5645286	247544833.511021	4452638.5	14002164.074885	1	16.2910612892502	2	686	"LCMSMS_1.mzML"	1	1546	866	864	116.993448	352.062805175781	0.168675988963446	117.358662	2	866	TRUE
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-"551"	375.187492298947	375.064788818359	375.223785400391	51.4450368	38.6530368	73.529172	53175423.9183204	115596409.382903	4443705	5830687.08562637	1	10.0179347091885	1	317	"LCMSMS_2.mzML"	0.948751823525466	381	463	462	64.427298	375.186798095703	1.85028354612048	64.697934	1	463	TRUE
-"551"	375.187492298947	375.064788818359	375.223785400391	51.4450368	38.6530368	73.529172	53175423.9183204	115596409.382903	4443705	5830687.08562637	1	10.0179347091885	1	317	"LCMSMS_2.mzML"	0.695748300364848	436	529	528	72.774312	375.186767578125	1.93162308635409	73.044798	1	529	TRUE
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-"551"	375.188218332505	375.064636230469	375.223968505859	51.5947758	38.7940218	73.692786	56491751.1600911	123620004.966245	5121605	6323941.49241146	1	10.3004146082226	2	708	"LCMSMS_1.mzML"	0.888797365712394	1200	451	450	63.078168	375.186920166016	3.46004065606535	63.348642	2	451	TRUE
-"551"	375.188218332505	375.064636230469	375.223968505859	51.5947758	38.7940218	73.692786	56491751.1600911	123620004.966245	5121605	6323941.49241146	1	10.3004146082226	2	708	"LCMSMS_1.mzML"	0.897915524033724	1255	517	516	71.396808	375.186706542969	4.02941633588928	71.667294	2	517	TRUE
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-"612"	401.061711739436	401.060150146484	401.225036621094	34.0415226	21.199029	46.161033	101156427.915091	413004256.21647	29748028	26144805.5252244	1	22.8394097234212	1	335	"LCMSMS_2.mzML"	1	180	221	216	33.2788968	401.060302734375	3.51318767064353	33.9100062	1	221	TRUE
-"612"	401.061711739436	401.060150146484	401.225036621094	34.0415226	21.199029	46.161033	101156427.915091	413004256.21647	29748028	26144805.5252244	1	22.8394097234212	1	335	"LCMSMS_2.mzML"	1	184	226	222	34.0415226	401.060333251953	3.4370956946914	34.5973668	1	226	TRUE
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-"618"	404.141901772703	404.122772216797	404.143798828125	126.186204	113.597328	134.058318	6186830.27077119	23470864.8968283	1498748.875	1611642.74767262	1	11.5048529010062	1	338	"LCMSMS_2.mzML"	1	780	941	936	126.186204	404.141937255859	0.0877987574458814	126.835656	1	941	TRUE
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-"787"	476.190794182677	476.186218261719	476.307495117188	81.344292	69.864534	92.927058	43745001.5410773	135433069.148731	8875996	9304027.49811656	1	15.612354791168	2	768	"LCMSMS_1.mzML"	0.990314571321696	1309	581	576	78.998916	476.187042236328	7.87908207170328	79.648392	2	581	TRUE
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-"840"	498.169196251216	498.168304443359	498.216522216797	81.344292	69.864534	93.704046	47195241.5238887	185121008.239345	9710354	12214248.0689462	1	17.5782472187331	2	778	"LCMSMS_1.mzML"	1	1313	586	582	79.776168	498.168914794922	0.564981329073345	80.330904	2	586	TRUE
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+"759"	462.22122959389	462.213439941406	462.291839599609	57.7060356	44.7995376	75.972048	38559454.0832874	105979165.236253	3445839.75	5926579.6352243	1	10.2307809194678	2	"LCMSMS_1.mzML"	762	0.944176192726551	1187	435	432	60.766158	462.218811035156	5.23247003559527	61.226112	2	435	TRUE
+"787"	476.190702761819	476.186126708984	476.307098388672	81.162672	69.717042	92.725812	39151803.0473944	118893746.090445	7816689	8198001.40019319	1	14.9845576620757	1	"LCMSMS_2.mzML"	378	0.977294138555063	474	574	570	78.035046	476.186828613281	8.13570805892727	78.58677	1	574	TRUE
+"787"	476.190794182677	476.186218261719	476.307495117188	81.344292	69.864534	92.927058	43745001.5410773	135433069.148731	8875996	9304027.49811656	1	15.612354791168	2	"LCMSMS_1.mzML"	768	0.917917041077806	1303	574	570	78.227304	476.186981201172	8.00725581423595	78.779022	2	574	TRUE
+"787"	476.190794182677	476.186218261719	476.307495117188	81.344292	69.864534	92.927058	43745001.5410773	135433069.148731	8875996	9304027.49811656	1	15.612354791168	2	"LCMSMS_1.mzML"	768	0.990314571321696	1309	581	576	78.998916	476.187042236328	7.87908207170328	79.648392	2	581	TRUE
+"812"	487.181176540989	487.099060058594	487.239410400391	66.710418	54.5086626	79.585674	58453273.9503532	230378509.09492	15813294	14998690.3403142	1	19.4416133244468	1	"LCMSMS_2.mzML"	384	1	394	478	474	65.949288	487.177612304688	7.31603861859596	66.493134	1	478	TRUE
+"812"	487.180877999963	487.099700927734	487.239501953125	66.865908	54.6427758	78.998916	60132074.4709007	238189012.918308	18110170	15528706.5784369	1	19.1064097764383	2	"LCMSMS_1.mzML"	774	1	1224	479	474	66.147648	487.177856445312	6.20212078776047	66.74139	2	479	TRUE
+"830"	494.196757645669	494.119018554688	494.198516845703	49.9356528	37.8964158	62.153292	31096636.998985	121560345.75829	6061495.5	8000920.55155143	1	19.2246142395834	1	"LCMSMS_2.mzML"	387	1	280	341	336	48.4095336	494.197631835938	1.76891138083971	49.060251	1	341	TRUE
+"830"	494.1970608933	494.119293212891	494.197875976562	50.0837946	38.0417766	62.309778	31975460.900009	125089224.818786	5749075.5	8239138.02501223	1	18.9671855740286	2	"LCMSMS_1.mzML"	776	1	1112	345	342	49.3156656	494.197631835938	1.15529347093956	49.7757558	2	345	TRUE
+"840"	498.169308539313	498.16845703125	498.28955078125	81.162672	68.984166	93.504684	46040504.6258466	180736904.384221	9105023	11919892.2978446	1	18.9934607564632	1	"LCMSMS_2.mzML"	389	1	479	580	576	78.808182	498.168731689453	1.15793937994546	79.36215	1	580	TRUE
+"840"	498.169196251216	498.168304443359	498.216522216797	81.344292	69.864534	93.704046	47195241.5238887	185121008.239345	9710354	12214248.0689462	1	17.5782472187331	2	"LCMSMS_1.mzML"	778	1	1313	586	582	79.776168	498.168914794922	0.564981329073345	80.330904	2	586	TRUE
+"840"	498.169196251216	498.168304443359	498.216522216797	81.344292	69.864534	93.704046	47195241.5238887	185121008.239345	9710354	12214248.0689462	1	17.5782472187331	2	"LCMSMS_1.mzML"	778	1	1372	657	654	89.058666	498.169708251953	1.02776474439097	89.521512	2	657	TRUE
+"843"	499.250501059464	499.216003417969	499.255126953125	129.271086	116.806434	134.058318	55312967.4069412	179331694.489759	13120593	14382850.9535263	1	18.1627514816931	1	"LCMSMS_2.mzML"	391	1	778	939	936	126.186204	499.250396728516	0.208975150626037	126.64716	1	939	TRUE
+"843"	499.250391260917	499.216522216797	499.254547119141	129.525558	116.993448	134.305698	60960211.430872	197064903.836068	13479257	15776334.7230698	1	17.5991745757	2	"LCMSMS_1.mzML"	780	1	1605	937	936	126.441198	499.250396728516	0.0109516161922676	126.711816	2	937	TRUE
--- a/test-data/flagRemove_output.tsv	Wed Jun 12 16:08:23 2024 +0000
+++ b/test-data/flagRemove_output.tsv	Thu Jun 13 11:42:28 2024 +0000
@@ -1,7 +1,7 @@
 "grpid"	"ID"	"mzmed"	"mzmin"	"mzmax"	"rtmed"	"rtmin"	"rtmax"	"npeaks"	"KO"	"WT"	"ko15"	"ko16"	"ko18"	"wt19"	"wt21"	"wt22"	"KO_median_I"	"WT_median_I"	"KO_RSD_I"	"WT_RSD_I"	"KO_coverage"	"WT_coverage"	"KO_RSD_RT"	"WT_RSD_RT"	"rsd_all_RT"	"grpid.1"	"KO_valid"	"WT_valid"	"all_sample_valid"	"mzmin_full"	"mzmax_full"	"rtmin_full"	"rtmax_full"	"grp_names"
-"1"	"1"	"205"	"205"	"205"	"2794.024"	"2793.436"	"2803.044"	"3"	"0"	"3"	NA	NA	NA	"1507943.06947222"	"1533767.074875"	"1354004.93486208"	NA	"1507943.06947222"	NA	"6.63321894286696"	"0"	"1"	NA	"0.19255594131829"	"0.19255594131829"	"1"	"0"	"1"	"1"	"205"	"205"	"2767.512"	"2816.3"	"M205T2794"
-"2"	"2"	"231"	"231"	"231"	"2519.839"	"2504.508"	"2535.473"	"6"	"1"	"3"	NA	NA	"30766.3350000011"	"45103.2999999989"	"104989.362833335"	"49776.3899999999"	"30766.3350000011"	"49776.3899999999"	NA	"49.9951594827002"	"0.333333333333333"	"1"	NA	"0.360049078987311"	"0.432545161192324"	"2"	"0"	"1"	"1"	"231"	"231"	"2507.963"	"2514.738"	"M231T2520"
-"3"	"3"	"402.200012207031"	"402.200012207031"	"402.200012207031"	"3598.551"	"3592.212"	"3610.036"	"4"	"1"	"3"	NA	NA	"14554.4999999997"	"37458.7453333329"	"91785.7281052629"	"142007.379692308"	"14554.4999999997"	"91785.7281052629"	NA	"57.8293736085665"	"0.333333333333333"	"1"	NA	"0.251337522585405"	"0.206331444617903"	"3"	"0"	"1"	"1"	"402.200012207031"	"402.200012207031"	"3563.503"	"3597.137"	"M402T3599"
-"4"	"4"	"449.100006103516"	"449.100006103516"	"449.100006103516"	"2667.26"	"2664.638"	"2676.652"	"3"	"0"	"3"	NA	NA	NA	"6663.76999999991"	"11221.0499999998"	"6830.35200000006"	NA	"6830.35200000006"	NA	"31.3702198972974"	"0"	"1"	NA	"0.236631537850627"	"0.236631537850627"	"4"	"0"	"1"	"1"	"449.100006103516"	"449.100006103516"	"2659.233"	"2670.393"	"M449T2667"
-"5"	"5"	"564.200012207031"	"564.200012207031"	"564.200012207031"	"3498.002"	"3491.993"	"3507.349"	"4"	"0"	"3"	NA	NA	NA	"149980.21"	"87237.7950000002"	"160589.344999999"	NA	"149980.21"	NA	"29.896461605479"	"0"	"1"	NA	"0.135256683436928"	"0.135256683436928"	"5"	"0"	"1"	"1"	"564.200012207031"	"564.200012207031"	"3473.214"	"3501.034"	"M564T3498"
-"6"	"6"	"586.299987792969"	"586.299987792969"	"586.299987792969"	"3308.894"	"3308.249"	"3310.396"	"3"	"0"	"3"	NA	NA	NA	"10504.2799999998"	"7491.65500000026"	"12363.4999999997"	NA	"10504.2799999998"	NA	"24.294650028749"	"0"	"1"	NA	"0.0332903660058522"	"0.0332903660058522"	"6"	"0"	"1"	"1"	"586.299987792969"	"586.299987792969"	"3304.199"	"3312.024"	"M586T3309"
+"1"	"1"	205	205	205	2794.024	2793.436	2803.044	3	0	3	NA	NA	NA	1507943.06947222	1533767.074875	1354004.93486208	NA	1507943.06947222	NA	6.63321894286696	0	1	NA	0.19255594131829	0.19255594131829	1	0	1	1	205	205	2767.512	2828.409	"M205T2794"
+"2"	"2"	231	231	231	2519.839	2504.508	2535.473	6	1	3	NA	NA	30766.3350000011	45103.2999999989	104989.362833335	49776.3899999999	30766.3350000011	49776.3899999999	NA	49.9951594827002	0.333333333333333	1	NA	0.360049078987311	0.432545161192324	2	0	1	1	231	231	2507.963	2540.338	"M231T2520"
+"3"	"3"	402.200012207031	402.200012207031	402.200012207031	3598.551	3592.212	3610.036	4	1	3	NA	NA	14554.4999999997	37458.7453333329	91785.7281052629	142007.379692308	14554.4999999997	91785.7281052629	NA	57.8293736085665	0.333333333333333	1	NA	0.251337522585405	0.206331444617903	3	0	1	1	402.200012207031	402.200012207031	3563.503	3618.754	"M402T3599"
+"4"	"4"	449.100006103516	449.100006103516	449.100006103516	2667.26	2664.638	2676.652	3	0	3	NA	NA	NA	6663.76999999991	11221.0499999998	6830.35200000006	NA	6830.35200000006	NA	31.3702198972974	0	1	NA	0.236631537850627	0.236631537850627	4	0	1	1	449.100006103516	449.100006103516	2659.233	2679.782	"M449T2667"
+"5"	"5"	564.200012207031	564.200012207031	564.200012207031	3498.002	3491.993	3507.349	4	0	3	NA	NA	NA	149980.21	87237.7950000002	160589.344999999	NA	149980.21	NA	29.896461605479	0	1	NA	0.135256683436928	0.135256683436928	5	0	1	1	564.200012207031	564.200012207031	3473.214	3521.727	"M564T3498"
+"6"	"6"	586.299987792969	586.299987792969	586.299987792969	3308.894	3308.249	3310.396	3	0	3	NA	NA	NA	10504.2799999998	7491.65500000026	12363.4999999997	NA	10504.2799999998	NA	24.294650028749	0	1	NA	0.0332903660058522	0.0332903660058522	6	0	1	1	586.299987792969	586.299987792969	3304.199	3315.151	"M586T3309"
Binary file test-data/frag4feature_output.RData has changed
--- a/test-data/frag4feature_output.tsv	Wed Jun 12 16:08:23 2024 +0000
+++ b/test-data/frag4feature_output.tsv	Thu Jun 13 11:42:28 2024 +0000
@@ -1,324 +1,324 @@
-"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"cid"	"filename"	"inPurity"	"pid"	"precurMtchID"	"precurMtchScan"	"precurMtchRT"	"precurMtchMZ"	"precurMtchPPM"	"retentionTime"	"fileid"	"seqNum"
-"12"	112.050766766484	112.050651550293	112.087196350098	67.47903	55.2769038	80.361672	36223791.266206	133522503.549415	7158012.5	8555976.39592391	1	21.054952458659	1	9	"LCMSMS_2.mzML"	1	384	466	462	64.427298	112.050704956055	0.55162878935702	64.958766	1	466
-"12"	112.05085569128	112.050621032715	112.120460510254	67.634034	55.4140188	80.555406	36139265.8017591	133395720.51942	7426335.5	8522973.08164079	1	20.3803986860233	2	400	"LCMSMS_1.mzML"	1	1218	472	468	65.376156	112.050743103027	1.00479600749392	65.928894	2	472
-"14"	113.03541992282	113.034698486328	113.059997558594	83.441172	72.006432	95.851296	88462324.9597518	348004137.88132	18599380	22772249.3980656	1	27.431622141047	1	11	"LCMSMS_2.mzML"	1	499	604	600	81.93093	113.034736633301	6.04491512630164	82.463394	1	604
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	1	1321	596	594	81.344292	113.034736633301	5.61834418239318	81.70764	2	596
-"14"	113.035371704924	113.034713745117	113.059936523438	83.64567	72.171048	96.141564	92812020.095242	366177037.564437	20943314	23904502.6814248	1	27.9839052693883	2	402	"LCMSMS_1.mzML"	0.472133563046185	1380	667	666	90.601068	113.034713745117	5.8208310964319	90.871572	2	667
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	0.950632241095866	226	277	276	40.9547952	116.070838928223	1.7359353575902	41.2252842	1	277
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	1	281	343	342	49.182402	116.070831298828	1.67020474130592	49.452918	1	343
-"17"	116.070637437099	116.010871887207	116.070877075195	47.662548	35.592657	59.8657836	124086403.896805	465322432.631286	26501960	30360236.2301128	1	24.0791686953257	1	13	"LCMSMS_2.mzML"	1	337	410	408	57.5697876	116.070770263672	1.14435981103166	57.9341562	1	410
-"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	0.989376188689562	1055	277	276	41.0984136	116.070816040039	2.22463819204545	41.3688786	2	277
-"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1110	343	342	49.3156656	116.070823669434	2.29036885341395	49.586265	2	343
-"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	404	"LCMSMS_1.mzML"	1	1165	409	408	57.7060356	116.070785522461	1.96171554657148	57.976677	2	409
-"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	27	"LCMSMS_2.mzML"	1	391	475	474	65.949288	132.101821899414	0.0447061558976329	66.21981	1	475
-"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	27	"LCMSMS_2.mzML"	1	446	541	540	74.297424	132.101867675781	0.301817188616646	74.567904	1	541
-"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	27	"LCMSMS_2.mzML"	1	501	607	606	82.686066	132.101852416992	0.186309407111886	82.956534	1	607
-"41"	132.101827230045	132.101791381836	132.101928710938	73.692786	61.541034	85.969068	2879676651.25769	11246418620.7629	449625696	725219274.134578	1	31.3787225908562	2	419	"LCMSMS_1.mzML"	1	1223	478	474	66.147648	132.101852416992	0.190663125216797	66.662874	2	478
-"41"	132.101827230045	132.101791381836	132.101928710938	73.692786	61.541034	85.969068	2879676651.25769	11246418620.7629	449625696	725219274.134578	1	31.3787225908562	2	419	"LCMSMS_1.mzML"	1	1280	547	546	75.21942	132.101806640625	0.155860220806146	75.489906	2	547
-"41"	132.101827230045	132.101791381836	132.101928710938	73.692786	61.541034	85.969068	2879676651.25769	11246418620.7629	449625696	725219274.134578	1	31.3787225908562	2	419	"LCMSMS_1.mzML"	1	1338	616	612	83.64567	132.10188293457	0.421678689232093	84.193392	2	616
-"47"	137.045578757527	136.940017700195	137.045684814453	126.956946	114.406068	134.058318	1914326353.43818	7149870134.39123	339347296	497573209.284211	1	34.3024850459489	1	33	"LCMSMS_2.mzML"	1	746	901	900	121.56708	137.045669555664	0.662539701371764	121.837692	1	901
-"47"	137.045578757527	136.940017700195	137.045684814453	126.956946	114.406068	134.058318	1914326353.43818	7149870134.39123	339347296	497573209.284211	1	34.3024850459489	1	33	"LCMSMS_2.mzML"	1	802	968	966	130.031346	137.045639038086	0.439857741094926	130.377228	1	968
-"47"	137.045566562938	136.940063476562	137.045700073242	127.214454	114.599184	134.305698	1915210414.20602	7166794961.02732	329832000	497541013.247428	1	34.3761130337665	2	425	"LCMSMS_1.mzML"	1	1577	903	900	121.840812	137.045669555664	0.751521765321877	122.29704	2	903
-"47"	137.045566562938	136.940063476562	137.045700073242	127.214454	114.599184	134.305698	1915210414.20602	7166794961.02732	329832000	497541013.247428	1	34.3761130337665	2	425	"LCMSMS_1.mzML"	1	1641	980	978	131.936568	137.045623779297	0.417498795184589	132.282558	2	980
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	0.478583762215561	265	323	318	46.161033	138.054763793945	0.385456784658412	46.8046212	1	323
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	0.926032123629646	270	329	324	46.926273	138.05485534668	1.04861948291394	47.539992	1	329
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	1	291	355	354	50.6971758	138.054748535156	0.27492966828249	50.9677686	1	355
-"48"	138.05471057982	138.052383422852	138.055068969727	50.6971758	38.6530368	62.924034	614475732.29169	2503538675.26591	138406064	165068126.157169	1	29.1085169494046	1	36	"LCMSMS_2.mzML"	0.982863487460479	347	422	420	59.113914	138.054809570312	0.717038133786177	59.477268	1	422
-"48"	138.054722947516	138.05241394043	138.055023193359	50.8435338	38.7940218	63.078168	631841301.098288	2571978291.93546	140431120	169764319.737575	1	29.2064090414621	2	428	"LCMSMS_1.mzML"	0.449226243412885	1094	323	318	46.2952926	138.054809570312	0.627452613468721	46.9377588	2	323
-"48"	138.054722947516	138.05241394043	138.055023193359	50.8435338	38.7940218	63.078168	631841301.098288	2571978291.93546	140431120	169764319.737575	1	29.2064090414621	2	428	"LCMSMS_1.mzML"	0.682440289459046	1096	326	324	47.0589156	138.054809570312	0.627452613468721	47.4072606	2	326
-"48"	138.054722947516	138.05241394043	138.055023193359	50.8435338	38.7940218	63.078168	631841301.098288	2571978291.93546	140431120	169764319.737575	1	29.2064090414621	2	428	"LCMSMS_1.mzML"	1	1135	373	372	53.1376686	138.054824829102	0.73797971994302	53.408286	2	373
-"48"	138.054722947516	138.05241394043	138.055023193359	50.8435338	38.7940218	63.078168	631841301.098288	2571978291.93546	140431120	169764319.737575	1	29.2064090414621	2	428	"LCMSMS_1.mzML"	0.891554874127874	1190	439	438	61.541034	138.054779052734	0.406398400520122	61.811526	2	439
-"49"	138.048727400006	138.017150878906	138.049011230469	126.956946	114.406068	134.058318	107319384.367588	399179027.020378	19350734	27741080.6360187	1	28.7232463589518	1	35	"LCMSMS_2.mzML"	0.786277688323535	764	922	918	123.896694	138.048767089844	0.287506005368198	124.445286	1	922
-"49"	138.048704393746	138.017150878906	138.049011230469	126.441198	114.599184	134.305698	108751663.360006	405340993.012011	18617462	28101051.9066502	1	30.0539027494402	2	427	"LCMSMS_1.mzML"	0.796822033254558	1598	928	924	124.941198	138.048797607422	0.67522311432569	125.455416	2	928
-"51"	140.067802644286	140.001693725586	140.115173339844	46.161033	34.0415226	58.3416642	170011285.612119	677292518.463321	32451352	44271770.7647804	1	30.5218137136917	1	38	"LCMSMS_2.mzML"	1	236	289	288	42.4292958	140.068130493164	2.34064411904564	42.6998922	1	289
-"51"	140.06784640212	140.001708984375	140.070831298828	46.2952926	34.1913918	58.478901	174282446.190803	693996060.277404	31643056	45478430.4205372	1	30.1832371220605	2	430	"LCMSMS_1.mzML"	1	1078	304	300	44.0806488	140.068084716797	1.70142315424764	44.603985	2	304
-"62"	146.117395027245	146.059860229492	146.117706298828	46.161033	34.0415226	58.3416642	350065739.303727	1430162604.80913	80693104	94428602.6029855	1	33.7767431593175	1	44	"LCMSMS_2.mzML"	1	235	287	282	41.6846646	146.117492675781	0.668288238413146	42.3093822	1	287
-"62"	146.117395027245	146.059860229492	146.117706298828	46.161033	34.0415226	58.3416642	350065739.303727	1430162604.80913	80693104	94428602.6029855	1	33.7767431593175	1	44	"LCMSMS_2.mzML"	0.983625855342406	292	356	354	50.6971758	146.117309570312	0.584851189071573	51.0603918	1	356
-"62"	146.117397226717	146.059753417969	146.117523193359	46.2952926	34.1913918	58.478901	360505243.328733	1471239946.33743	77646192	97362749.5715012	1	33.2168018572526	2	435	"LCMSMS_1.mzML"	1	1084	311	306	44.7995376	146.117416381836	0.131094031138655	45.406614	2	311
-"62"	146.117397226717	146.059753417969	146.117523193359	46.2952926	34.1913918	58.478901	360505243.328733	1471239946.33743	77646192	97362749.5715012	1	33.2168018572526	2	435	"LCMSMS_1.mzML"	0.837758373655053	1140	379	378	53.9081688	146.117370605469	0.182190821016718	54.1786398	2	379
-"63"	147.043849698061	147.043823242188	147.044082641602	70.461672	58.3416642	82.686066	59873868.2933967	239668812.755738	11942972	15832587.122642	1	29.5481682756099	1	45	"LCMSMS_2.mzML"	0.933453799267343	412	500	498	68.984166	147.043823242188	0.179918260382272	69.347514	1	500
-"63"	147.043849698061	147.043823242188	147.044082641602	70.461672	58.3416642	82.686066	59873868.2933967	239668812.755738	11942972	15832587.122642	1	29.5481682756099	1	45	"LCMSMS_2.mzML"	0.932823700733781	415	503	498	68.984166	147.043853759766	0.0276224030842009	69.59589	1	503
-"63"	147.043853467423	147.043792724609	147.044189453125	70.627524	58.478901	82.86993	61758656.3632741	246603023.759954	12443612	16291828.4445734	1	30.2777802208876	2	436	"LCMSMS_1.mzML"	0.988002630523906	1239	497	492	68.393532	147.043838500977	0.101782193880233	69.033138	2	497
-"63"	147.043853467423	147.043792724609	147.044189453125	70.627524	58.478901	82.86993	61758656.3632741	246603023.759954	12443612	16291828.4445734	1	30.2777802208876	2	436	"LCMSMS_1.mzML"	0.980928808379244	1241	500	498	69.154026	147.043838500977	0.101782193880233	69.517518	2	500
-"66"	148.042683925669	148.039047241211	148.047088623047	64.427298	51.4450368	77.267322	54935005.6176214	205821097.687204	6768361.5	13161064.5222934	1	23.5355240524895	1	47	"LCMSMS_2.mzML"	1	359	436	432	60.634806	148.042587280273	0.652821154739326	61.178016	1	436
-"66"	148.042721958059	148.038986206055	148.047119140625	64.605414	52.3652958	77.474424	58447146.6341686	220334578.529236	8228312	14115433.6753709	1	23.8773430863274	2	438	"LCMSMS_1.mzML"	1	1194	443	438	61.541034	148.042556762695	1.1158627820936	62.184492	2	443
-"67"	149.026338801704	149.026229858398	149.026382446289	91.18956	78.808182	103.89993	1698958704.63737	6840419077.33234	349382368	436967869.633165	1	31.7357588758856	1	49	"LCMSMS_2.mzML"	0.840255867615411	605	731	726	98.311686	149.026306152344	0.219084497676219	98.956014	1	731
-"67"	149.026337703886	149.026229858398	149.026382446289	91.376562	78.998916	104.102922	1669137911.63194	6717727255.45554	353652704	429749452.797022	1	31.8010283688846	2	440	"LCMSMS_1.mzML"	0.835356522321461	1434	731	726	98.516814	149.026321411133	0.109328008331516	99.1614	2	731
-"68"	150.058153535588	150.058074951172	150.076126098633	62.924034	50.6971758	75.78993	495190716.923188	1984294720.42183	111902200	129689299.71264	1	32.4229937385997	1	52	"LCMSMS_2.mzML"	1	361	439	438	61.39704	150.058166503906	0.0864219478424959	61.66767	1	439
-"68"	150.058153535588	150.058074951172	150.076126098633	62.924034	50.6971758	75.78993	495190716.923188	1984294720.42183	111902200	129689299.71264	1	32.4229937385997	1	52	"LCMSMS_2.mzML"	0.910779902061608	416	505	504	69.717042	150.058135986328	0.116949727777665	69.987654	1	505
-"68"	150.05818311751	150.05810546875	150.112197875977	63.078168	51.5947758	75.972048	489162028.86604	1955440482.1514	110502712	127675119.950593	1	32.3166012953219	2	443	"LCMSMS_1.mzML"	1	1195	445	444	62.309778	150.058135986328	0.314086049683708	62.58027	2	445
-"68"	150.05818311751	150.05810546875	150.112197875977	63.078168	51.5947758	75.972048	489162028.86604	1955440482.1514	110502712	127675119.950593	1	32.3166012953219	2	443	"LCMSMS_1.mzML"	0.899887678060438	1250	511	510	70.627524	150.05810546875	0.517457685211921	70.898028	2	511
-"72"	153.040721562011	153.040328979492	153.127136230469	84.215802	71.233434	97.518552	378180516.546928	1464012428.05327	43489432	90324120.3805518	1	27.0389212210695	1	56	"LCMSMS_2.mzML"	1	490	593	588	80.361672	153.040512084961	1.36876674481465	81.033882	1	593
-"72"	153.040721562011	153.040328979492	153.127136230469	84.215802	71.233434	97.518552	378180516.546928	1464012428.05327	43489432	90324120.3805518	1	27.0389212210695	1	56	"LCMSMS_2.mzML"	1	548	663	660	89.6403	153.040344238281	2.46551196382807	90.100398	1	663
-"72"	153.040729486174	153.040313720703	153.127227783203	84.41529	72.171048	98.516814	392832685.737142	1503771745.57658	43307568	92667185.7719834	1	26.9622873990181	2	447	"LCMSMS_1.mzML"	1	1318	592	588	80.555406	153.040512084961	1.42054480190384	81.122028	2	592
-"72"	153.040729486174	153.040313720703	153.127227783203	84.41529	72.171048	98.516814	392832685.737142	1503771745.57658	43307568	92667185.7719834	1	26.9622873990181	2	447	"LCMSMS_1.mzML"	1	1375	661	660	89.831544	153.04035949707	2.41758585847294	90.102054	2	661
-"72"	153.040729486174	153.040313720703	153.127227783203	84.41529	72.171048	98.516814	392832685.737142	1503771745.57658	43307568	92667185.7719834	1	26.9622873990181	2	447	"LCMSMS_1.mzML"	1	1430	727	726	98.516814	153.040557861328	1.12143248493311	98.787414	2	727
-"75"	156.076172444314	156.026412963867	156.076797485352	47.662548	35.592657	62.153292	464536829.199627	1527695056.37191	54058324	95052219.9582988	1	19.4699191880937	1	59	"LCMSMS_2.mzML"	0.672380618767158	247	302	300	43.9150368	156.076675415039	3.222597768605	44.278287	1	302
-"75"	156.076172444314	156.026412963867	156.076797485352	47.662548	35.592657	62.153292	464536829.199627	1527695056.37191	54058324	95052219.9582988	1	19.4699191880937	1	59	"LCMSMS_2.mzML"	0.71122543687701	250	305	300	43.9150368	156.076675415039	3.222597768605	44.5133742	1	305
-"75"	156.076172444314	156.026412963867	156.076797485352	47.662548	35.592657	62.153292	464536829.199627	1527695056.37191	54058324	95052219.9582988	1	19.4699191880937	1	59	"LCMSMS_2.mzML"	1	306	373	372	52.9810356	156.076614379883	2.83153771572103	53.2516788	1	373
-"75"	156.076172444314	156.026412963867	156.076797485352	47.662548	35.592657	62.153292	464536829.199627	1527695056.37191	54058324	95052219.9582988	1	19.4699191880937	1	59	"LCMSMS_2.mzML"	1	362	440	438	61.39704	156.076599121094	2.73377270250004	61.760394	1	440
-"75"	156.07623784067	156.026504516602	156.076812744141	48.5632728	36.4997796	62.309778	489345708.143109	1618269928.56375	57025944	100794751.690022	1	19.8260786354117	2	450	"LCMSMS_1.mzML"	0.689159500011442	1076	302	300	44.0806488	156.076690673828	2.9013587500534	44.445024	2	302
-"75"	156.07623784067	156.026504516602	156.076812744141	48.5632728	36.4997796	62.309778	489345708.143109	1618269928.56375	57025944	100794751.690022	1	19.8260786354117	2	450	"LCMSMS_1.mzML"	0.737802126994146	1080	307	306	44.7995376	156.076675415039	2.80359377779621	45.0700188	2	307
-"75"	156.07623784067	156.026504516602	156.076812744141	48.5632728	36.4997796	62.309778	489345708.143109	1618269928.56375	57025944	100794751.690022	1	19.8260786354117	2	450	"LCMSMS_1.mzML"	1	1136	374	372	53.1376686	156.076644897461	2.60806383328182	53.501001	2	374
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-"77"	158.091194778484	158.01237487793	158.092437744141	43.9150368	31.7040216	56.7980382	45651083.5292649	158918716.937194	5473670	10103433.7061221	1	21.2526001663955	1	61	"LCMSMS_2.mzML"	0.899008484879181	225	275	270	40.1901702	158.092361450195	7.37973871940025	40.833891	1	275
-"77"	158.090977512596	157.992492675781	158.092468261719	44.0806488	31.850268	56.9384052	45829048.4233895	158954748.927492	4950029.5	10075169.186439	1	21.085999665894	2	452	"LCMSMS_1.mzML"	0.897284870200624	1058	280	276	41.0984136	158.092376708984	8.85057712168554	41.6124906	2	280
-"88"	164.929981664987	164.920303344727	165.048141479492	40.1901702	27.3304008	52.214286	45555104.4925582	184838312.743353	9348705	11881048.7967838	1	21.4391626539814	1	67	"LCMSMS_2.mzML"	0.918813676323213	210	257	252	37.8964158	164.930053710938	0.436827493730139	38.5225062	1	257
-"88"	164.930363340782	164.920318603516	165.000762939453	40.331784	27.436638	52.3652958	44606234.834488	181017913.491933	9182994	11636503.0263511	1	21.6820650392366	2	459	"LCMSMS_1.mzML"	0.927795470693746	1039	257	252	38.0417766	164.930099487305	1.59978715885581	38.6629848	2	257
-"89"	165.054460611227	165.054306030273	165.09098815918	70.461672	58.3416642	82.686066	157204927.610844	633134818.725802	31821408	41756665.6144017	1	31.7047589812144	1	68	"LCMSMS_2.mzML"	1	399	484	480	66.710418	165.054473876953	0.0803718152102289	67.258524	1	484
-"89"	165.054460611227	165.054306030273	165.09098815918	70.461672	58.3416642	82.686066	157204927.610844	633134818.725802	31821408	41756665.6144017	1	31.7047589812144	1	68	"LCMSMS_2.mzML"	1	458	555	552	75.78993	165.054412841797	0.289416168852581	76.24689	1	555
-"89"	165.054493582072	165.054382324219	165.091018676758	70.627524	58.478901	82.86993	157329282.103013	633950618.797678	31930138	41817543.0206629	1	31.9990026564801	2	460	"LCMSMS_1.mzML"	1	1233	490	486	67.634034	165.054458618164	0.211832509161606	68.179014	2	490
-"97"	170.092213123268	170.092147827148	170.092346191406	61.39704	47.662548	75.040038	267899037.578791	846450471.557467	26622692	51264780.9400775	1	18.5362904930613	1	72	"LCMSMS_2.mzML"	1	317	386	384	54.5086626	170.092300415039	0.513202631121696	54.8720202	1	386
-"97"	170.092213123268	170.092147827148	170.092346191406	61.39704	47.662548	75.040038	267899037.578791	846450471.557467	26622692	51264780.9400775	1	18.5362904930613	1	72	"LCMSMS_2.mzML"	1	377	458	456	63.683916	170.092178344727	0.204468744060742	64.033398	1	458
-"97"	170.092213123268	170.092147827148	170.092346191406	61.39704	47.662548	75.040038	267899037.578791	846450471.557467	26622692	51264780.9400775	1	18.5362904930613	1	72	"LCMSMS_2.mzML"	0.751851935279909	438	531	528	72.774312	170.092163085938	0.294177665958547	73.216398	1	531
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	1	1149	389	384	54.6427758	170.092239379883	0.117628016757482	55.2882408	2	389
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	1	1207	459	456	63.848922	170.092193603516	0.151498739048505	64.292004	2	459
-"97"	170.092219372272	170.092147827148	170.092391967773	61.541034	47.814411	75.21942	273152224.186267	864038787.649619	26239910	52420066.2262864	1	18.6885917608649	2	464	"LCMSMS_1.mzML"	0.767818411875926	1267	531	528	72.943668	170.092163085938	0.330916576252497	73.38288	2	531
-"106"	178.057265428919	177.960739135742	178.058578491211	45.3966672	33.2788968	57.5697876	107208995.879736	426351769.726465	20264748	27837870.2038831	1	30.7664610327479	1	79	"LCMSMS_2.mzML"	1	242	296	294	43.1829192	178.058502197266	6.94590217257655	43.5352578	1	296
-"106"	178.057362357306	177.960906982422	178.107238769531	45.5280288	33.428391	57.7060356	109199679.276284	434620185.015327	20406868	28448042.0351455	1	30.2351177663392	2	471	"LCMSMS_1.mzML"	1	1073	298	294	43.3414116	178.058502197266	6.40153231546711	43.8788766	2	298
-"114"	182.080982868609	182.080917358398	182.102294921875	70.461672	58.3416642	82.686066	1563848744.77677	6414500163.81639	316817504	422520130.563081	1	34.0643344907297	1	83	"LCMSMS_2.mzML"	1	395	479	474	65.949288	182.080947875977	0.192181696457397	66.585882	1	479
-"114"	182.080982868609	182.080917358398	182.102294921875	70.461672	58.3416642	82.686066	1563848744.77677	6414500163.81639	316817504	422520130.563081	1	34.0643344907297	1	83	"LCMSMS_2.mzML"	1	452	548	546	75.040038	182.080978393555	0.0245772731716239	75.386076	1	548
-"114"	182.080982868609	182.080917358398	182.102294921875	70.461672	58.3416642	82.686066	1563848744.77677	6414500163.81639	316817504	422520130.563081	1	34.0643344907297	1	83	"LCMSMS_2.mzML"	1	462	560	558	76.520544	182.081024169922	0.226829361757037	76.884018	1	560
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1225	481	480	66.865908	182.081039428711	0.283802406121786	67.1364	2	481
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1281	548	546	75.21942	182.080963134766	0.135208640850934	75.565278	2	548
-"114"	182.080987753689	182.080932617188	182.102233886719	70.627524	58.478901	82.86993	1571338150.50679	6442093660.10001	316859712	424398489.895829	1	34.3228062944107	2	475	"LCMSMS_1.mzML"	1	1289	557	552	75.972048	182.081008911133	0.116197987332698	76.599252	2	557
-"127"	189.123836918215	189.087127685547	189.134567260742	49.182402	38.6530368	59.113914	73014397.0673668	235281079.680687	13534067	17553807.2912804	2	10.0050527537283	1	91	"LCMSMS_2.mzML"	0.936195500849476	282	344	342	49.182402	189.123199462891	3.37057102490262	49.5321612	1	344
-"127"	189.123836741155	189.123138427734	189.134719848633	50.0837946	38.7940218	59.2511508	77454068.3063944	251989170.144413	14308037	18763393.7591957	2	10.3593904294032	2	483	"LCMSMS_1.mzML"	0.843596321889113	1101	332	330	47.814411	189.12321472168	3.28895334163321	48.177636	2	332
-"131"	191.041908724489	190.97705078125	191.102523803711	41.6846646	29.0840262	53.7376638	125724719.516083	491459122.140317	28371116	31973196.2180131	1	26.5108860838081	1	94	"LCMSMS_2.mzML"	0.381690143956427	214	262	258	38.6530368	191.040237426758	8.74833036714082	39.201996	1	262
-"131"	191.041908724489	190.97705078125	191.102523803711	41.6846646	29.0840262	53.7376638	125724719.516083	491459122.140317	28371116	31973196.2180131	1	26.5108860838081	1	94	"LCMSMS_2.mzML"	0.413512380700657	215	263	258	38.6530368	191.040237426758	8.74833036714082	39.2947548	1	263
-"131"	191.041908724489	190.97705078125	191.102523803711	41.6846646	29.0840262	53.7376638	125724719.516083	491459122.140317	28371116	31973196.2180131	1	26.5108860838081	1	94	"LCMSMS_2.mzML"	0.777673424401892	228	279	276	40.9547952	191.040191650391	8.9879446355133	41.3761842	1	279
-"134"	192.070004316993	192.068435668945	192.159378051758	121.840812	109.75707	133.503804	6688043.65811988	24252761.5724549	1647994.5	1597829.80008397	1	10.0964474097943	2	487	"LCMSMS_1.mzML"	1	1568	892	888	120.16695	192.06867980957	6.89596185316682	120.719778	2	892
-"136"	194.033955868316	193.974349975586	194.11750793457	45.3966672	33.2788968	58.3416642	33129363.93583	126346168.61234	7712030.5	8168938.04981718	1	24.4596098509999	1	97	"LCMSMS_2.mzML"	1	252	308	306	44.6336652	194.032531738281	7.33959181536514	44.9970132	1	308
-"136"	194.033961457167	193.974548339844	194.117202758789	45.5280288	33.428391	57.7060356	34261724.0753671	131360169.574669	7448038	8573625.45738317	1	25.0433988110197	2	489	"LCMSMS_1.mzML"	1	1082	309	306	44.7995376	194.032531738281	7.36839507267366	45.2385	2	309
-"143"	200.039036175676	199.990417480469	200.05534362793	43.9150368	31.7040216	56.048412	62417372.2964744	238939831.229273	13601618	15867218.5995072	1	23.9081228390022	1	102	"LCMSMS_2.mzML"	0.827972965127136	248	303	300	43.9150368	200.040481567383	7.22554824455522	44.362509	1	303
-"143"	200.039076107751	199.990539550781	200.055267333984	44.0806488	31.850268	56.1655458	63115746.8678432	241275739.080238	14604527	16063269.6598853	1	24.1787310671836	2	494	"LCMSMS_1.mzML"	0.767260518462937	1074	299	294	43.3414116	200.040496826172	7.10220447261701	43.96086	2	299
-"150"	203.139004267186	203.138748168945	203.150161743164	72.006432	59.113914	85.770306	290835070.887641	924223363.22787	33622600	56200495.7296911	1	17.0597475284783	1	106	"LCMSMS_2.mzML"	0.975098548089428	389	472	468	65.179668	203.138809204102	0.960244366979045	65.729394	1	472
-"150"	203.139004267186	203.138748168945	203.150161743164	72.006432	59.113914	85.770306	290835070.887641	924223363.22787	33622600	56200495.7296911	1	17.0597475284783	1	106	"LCMSMS_2.mzML"	1	447	542	540	74.297424	203.13883972168	0.810014339835363	74.643408	1	542
-"150"	203.138994928887	203.138748168945	203.150207519531	72.171048	59.2511508	85.969068	296972326.574751	941965934.990214	33689112	57217251.4322597	1	17.0050199465989	2	498	"LCMSMS_1.mzML"	0.987995155912351	1219	473	468	65.376156	203.138854980469	0.688929364761007	66.021636	2	473
-"150"	203.138994928887	203.138748168945	203.150207519531	72.171048	59.2511508	85.969068	296972326.574751	941965934.990214	33689112	57217251.4322597	1	17.0050199465989	2	498	"LCMSMS_1.mzML"	1	1275	541	540	74.45592	203.138793945312	0.989389432860519	74.726424	2	541
-"150"	203.138994928887	203.138748168945	203.150207519531	72.171048	59.2511508	85.969068	296972326.574751	941965934.990214	33689112	57217251.4322597	1	17.0050199465989	2	498	"LCMSMS_1.mzML"	0.750231617684845	1330	607	606	82.86993	203.138854980469	0.688929364761007	83.14053	2	607
-"152"	204.121345376641	204.062805175781	204.142074584961	56.7980382	44.6336652	68.984166	900844824.014622	3589722260.16611	181078368	231943927.040385	1	30.8700850688497	1	107	"LCMSMS_2.mzML"	0.679733861324877	297	362	360	51.4450368	204.122802734375	7.13966357500352	51.8082648	1	362
-"152"	204.121345376641	204.062805175781	204.142074584961	56.7980382	44.6336652	68.984166	900844824.014622	3589722260.16611	181078368	231943927.040385	1	30.8700850688497	1	107	"LCMSMS_2.mzML"	1	305	371	366	52.214286	204.122817993164	7.21441709494699	52.854519	1	371
-"152"	204.121345376641	204.062805175781	204.142074584961	56.7980382	44.6336652	68.984166	900844824.014622	3589722260.16611	181078368	231943927.040385	1	30.8700850688497	1	107	"LCMSMS_2.mzML"	0.949533862703207	363	441	438	61.39704	204.122848510742	7.36392413483392	61.840254	1	441
-"152"	204.121491500524	204.05583190918	204.142135620117	56.9384052	44.0806488	69.154026	945349158.533167	3774433902.84221	192277952	245432737.225034	1	31.3148658869282	2	499	"LCMSMS_1.mzML"	1	1141	380	378	53.9081688	204.122817993164	6.49854471623582	54.2541396	2	380
-"152"	204.121491500524	204.05583190918	204.142135620117	56.9384052	44.0806488	69.154026	945349158.533167	3774433902.84221	192277952	245432737.225034	1	31.3148658869282	2	499	"LCMSMS_1.mzML"	0.808846763694402	1202	453	450	63.078168	204.122863769531	6.72280511552544	63.534138	2	453
-"158"	207.015970241864	207.004974365234	207.130523681641	41.826645	30.0872718	53.9081688	31865281.7221108	104038647.916353	7626851.5	7159071.4962137	1	16.1279060992664	2	504	"LCMSMS_1.mzML"	0.866525825510585	1067	291	288	42.5736636	207.014144897461	8.81740863331111	43.0297428	2	291
-"172"	214.06240374159	214.006088256836	214.089477539062	55.4140188	41.826645	69.154026	55859135.5808205	175270338.34633	6898645.5	10502955.6520861	1	14.3539712297571	2	512	"LCMSMS_1.mzML"	1	1137	375	372	53.1376686	214.064239501953	8.57581869001838	53.594496	2	375
-"180"	218.138404003909	218.121429443359	218.138565063477	89.6403	77.267322	102.298554	296926228.209568	1187869786.86911	57167692	76221287.9379987	1	30.4965862650654	1	126	"LCMSMS_2.mzML"	0.656097178055188	508	615	612	83.441172	218.13850402832	0.458536456564984	83.896776	1	615
-"180"	218.138404003909	218.121429443359	218.138565063477	89.6403	77.267322	102.298554	296926228.209568	1187869786.86911	57167692	76221287.9379987	1	30.4965862650654	1	126	"LCMSMS_2.mzML"	1	566	685	684	92.725812	218.138473510742	0.318636385945355	92.996412	1	685
-"180"	218.138404003909	218.121429443359	218.138565063477	89.6403	77.267322	102.298554	296926228.209568	1187869786.86911	57167692	76221287.9379987	1	30.4965862650654	1	126	"LCMSMS_2.mzML"	0.756767952399567	621	751	750	101.49993	218.138488769531	0.38858642125517	101.770446	1	751
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	0.74813521899954	1337	615	612	83.64567	218.138366699219	0.0831858567062568	84.100632	2	615
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	1	1395	685	684	92.927058	218.138458251953	0.336514392014067	93.19755	2	685
-"180"	218.138384845247	218.121490478516	218.138580322266	89.831544	77.474424	102.499182	299891546.678035	1198907213.64194	58212028	77126963.4346863	1	30.5394807896785	2	518	"LCMSMS_1.mzML"	0.75512635718691	1450	751	750	101.700294	218.13850402832	0.546364516374229	101.97081	2	751
-"182"	219.134537648256	219.133590698242	219.141830444336	84.215802	72.006432	95.067042	228560852.3732	549584698.602371	35684208	38358595.2669499	1	10.3205425760716	1	128	"LCMSMS_2.mzML"	0.974347865630473	494	598	594	81.162672	219.133682250977	3.90352560969656	81.707766	1	598
-"182"	219.134392971934	219.017486572266	219.141799926758	83.64567	72.171048	95.269182	237668711.346651	578769629.077717	38747760	40149538.2350155	1	10.6422119093857	2	520	"LCMSMS_1.mzML"	0.986868374160269	1324	599	594	81.344292	219.133697509766	3.17367875969659	81.98076	2	599
-"199"	227.11306151597	227.063278198242	227.113784790039	46.926273	34.8182742	59.8657836	411699235.802899	1549271537.23636	56478552	99415100.8647916	1	27.8243026859329	1	138	"LCMSMS_2.mzML"	1	234	286	282	41.6846646	227.113693237305	2.78152797684754	42.2166258	1	286
-"199"	227.11306151597	227.063278198242	227.113784790039	46.926273	34.8182742	59.8657836	411699235.802899	1549271537.23636	56478552	99415100.8647916	1	27.8243026859329	1	138	"LCMSMS_2.mzML"	0.881745288827023	295	359	354	50.6971758	227.113494873047	1.90811164188016	51.320388	1	359
-"199"	227.113064073098	227.063293457031	227.113784790039	47.0589156	34.9703976	59.2511508	429930708.544422	1629191183.47371	58695372	104890057.204444	1	28.1620799447139	2	529	"LCMSMS_1.mzML"	1	1064	287	282	41.826645	227.113677978516	2.70308280095101	42.453609	2	287
-"199"	227.113064073098	227.063293457031	227.113784790039	47.0589156	34.9703976	59.2511508	429930708.544422	1629191183.47371	58695372	104890057.204444	1	28.1620799447139	2	529	"LCMSMS_1.mzML"	0.880318719991587	1121	356	354	50.8435338	227.113540649414	2.09840996047408	51.189522	2	356
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-"205"	229.154447166191	229.154312133789	229.154525756836	110.36505	94.284294	123.896694	134200862.588816	401365113.656841	15068271	22203236.922462	1	14.4446067244824	1	142	"LCMSMS_2.mzML"	0.881356832702374	655	791	786	106.37445	229.154418945312	0.123152220175066	107.01903	1	791
-"205"	229.154447166191	229.154312133789	229.154525756836	110.36505	94.284294	123.896694	134200862.588816	401365113.656841	15068271	22203236.922462	1	14.4446067244824	1	142	"LCMSMS_2.mzML"	0.920867286893095	678	819	816	110.36505	229.154434204102	0.0565648628219979	110.821278	1	819
-"205"	229.154447166191	229.154312133789	229.154525756836	110.36505	94.284294	123.896694	134200862.588816	401365113.656841	15068271	22203236.922462	1	14.4446067244824	1	142	"LCMSMS_2.mzML"	1	731	883	882	119.18757	229.154479980469	0.143197209237207	119.458086	1	883
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-"205"	229.154449268435	229.154312133789	229.154541015625	110.559792	95.269182	124.172436	136594249.670351	415648959.493502	15740821	22893882.9576004	1	14.4976132440909	2	533	"LCMSMS_1.mzML"	0.89031814100289	1488	796	792	107.36631	229.154403686523	0.19891349284694	107.917278	2	796
-"205"	229.154449268435	229.154312133789	229.154541015625	110.559792	95.269182	124.172436	136594249.670351	415648959.493502	15740821	22893882.9576004	1	14.4976132440909	2	533	"LCMSMS_1.mzML"	0.90684767610572	1506	818	816	110.559792	229.154434204102	0.0657387793625367	110.923284	2	818
-"205"	229.154449268435	229.154312133789	229.154541015625	110.559792	95.269182	124.172436	136594249.670351	415648959.493502	15740821	22893882.9576004	1	14.4976132440909	2	533	"LCMSMS_1.mzML"	1	1560	883	882	119.375448	229.154479980469	0.134023290864068	119.646054	2	883
-"206"	230.140207062093	230.095596313477	230.157791137695	116.806434	103.89993	129.271086	67716738.1646327	225634080.482977	12407130	14112946.2443414	1	12.0877451562893	1	143	"LCMSMS_2.mzML"	0.486337768381168	695	839	834	112.786446	230.138534545898	7.26737937648595	113.433918	1	839
-"206"	230.140207062093	230.095596313477	230.157791137695	116.806434	103.89993	129.271086	67716738.1646327	225634080.482977	12407130	14112946.2443414	1	12.0877451562893	1	143	"LCMSMS_2.mzML"	0.565414375466082	751	907	906	122.344698	230.138412475586	7.79779652548532	122.615214	1	907
-"206"	230.140184358908	230.095565795898	230.157760620117	116.993448	104.102922	129.525558	68937760.4585354	228603859.86356	12306523	14276101.9804141	1	11.9986423786368	2	534	"LCMSMS_1.mzML"	0.391807383300426	1523	838	834	112.983072	230.13850402832	7.3013350219424	113.533644	2	838
-"206"	230.140184358908	230.095565795898	230.157760620117	116.993448	104.102922	129.525558	68937760.4585354	228603859.86356	12306523	14276101.9804141	1	11.9986423786368	2	534	"LCMSMS_1.mzML"	0.623212375972271	1572	897	894	120.962436	230.138442993164	7.56654362260474	121.505028	2	897
-"206"	230.140184358908	230.095565795898	230.157760620117	116.993448	104.102922	129.525558	68937760.4585354	228603859.86356	12306523	14276101.9804141	1	11.9986423786368	2	534	"LCMSMS_1.mzML"	0.554670288641826	1575	901	900	121.840812	230.138442993164	7.56654362260474	122.111304	2	901
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-"209"	231.1694578533	231.141738891602	231.170074462891	131.148558	118.583076	134.305698	163151158.343899	484163165.256014	29294412	42055243.0047838	1	30.557814501113	2	536	"LCMSMS_1.mzML"	1	1608	940	936	126.441198	231.169860839844	1.74325167298274	126.99816	2	940
-"214"	233.149205713464	233.112808227539	233.149353027344	66.710418	54.5086626	93.504684	318789553.911219	700781702.247507	24828856	36633118.5455762	1	13.2495812737991	1	149	"LCMSMS_2.mzML"	1	354	430	426	59.8657836	233.149276733398	0.304611521531101	60.41451	1	430
-"214"	233.149205713464	233.112808227539	233.149353027344	66.710418	54.5086626	93.504684	318789553.911219	700781702.247507	24828856	36633118.5455762	1	13.2495812737991	1	149	"LCMSMS_2.mzML"	1	413	501	498	68.984166	233.149154663086	0.218960120613038	69.422898	1	501
-"214"	233.149205713464	233.112808227539	233.149353027344	66.710418	54.5086626	93.504684	318789553.911219	700781702.247507	24828856	36633118.5455762	1	13.2495812737991	1	149	"LCMSMS_2.mzML"	1	471	571	570	78.035046	233.149139404297	0.284406575881055	78.305538	1	571
-"214"	233.149205713464	233.112808227539	233.149353027344	66.710418	54.5086626	93.504684	318789553.911219	700781702.247507	24828856	36633118.5455762	1	13.2495812737991	1	149	"LCMSMS_2.mzML"	0.94350103628384	527	638	636	86.547678	233.149337768555	0.56639734260317	86.911908	1	638
-"214"	233.149131076496	233.04150390625	233.149322509766	67.634034	54.6427758	93.704046	328102441.934711	721867800.0539	25694922	36994959.4750122	1	13.0379495102723	2	540	"LCMSMS_1.mzML"	1	1183	430	426	60.003786	233.149291992188	0.69018353444396	60.54639	2	430
-"214"	233.149131076496	233.04150390625	233.149322509766	67.634034	54.6427758	93.704046	328102441.934711	721867800.0539	25694922	36994959.4750122	1	13.0379495102723	2	540	"LCMSMS_1.mzML"	1	1244	503	498	69.154026	233.14924621582	0.493844105786682	69.74364	2	503
-"214"	233.149131076496	233.04150390625	233.149322509766	67.634034	54.6427758	93.704046	328102441.934711	721867800.0539	25694922	36994959.4750122	1	13.0379495102723	2	540	"LCMSMS_1.mzML"	1	1300	571	570	78.227304	233.149185180664	0.232058200910312	78.49779	2	571
-"214"	233.149131076496	233.04150390625	233.149322509766	67.634034	54.6427758	93.704046	328102441.934711	721867800.0539	25694922	36994959.4750122	1	13.0379495102723	2	540	"LCMSMS_1.mzML"	0.926008456943044	1355	637	636	86.744814	233.14924621582	0.493844105786682	87.015312	2	637
-"234"	244.953385254716	244.896118164062	245.043228149414	40.9547952	28.2062742	52.9810356	16037222.3783712	64899256.6117073	3590265.25	4242185.37986366	1	12.6030181737188	1	162	"LCMSMS_2.mzML"	0.881349316806368	219	268	264	39.4231566	244.953887939453	2.05216489084812	39.972006	1	268
-"234"	244.953869913692	244.896194458008	245.030487060547	41.0984136	28.3160286	53.1376686	15496382.1927917	62791898.5729703	3460913.25	4097876.20121155	1	14.4994252113539	2	553	"LCMSMS_1.mzML"	0.923443194027494	1053	274	270	40.331784	244.953842163086	0.11328911160655	40.8834882	2	274
-"235"	245.07657810262	245.058502197266	245.113082885742	83.441172	71.233434	95.851296	130107908.671788	506813267.729398	28372734	33047728.9500919	1	24.1571487502111	1	163	"LCMSMS_2.mzML"	1	502	608	606	82.686066	245.076446533203	0.536850227266776	83.03208	1	608
-"235"	245.076612709839	245.045013427734	245.113418579102	83.64567	71.396808	96.141564	133327487.129729	519799854.462329	30575682	33749558.6230221	1	24.4576476339533	2	554	"LCMSMS_1.mzML"	1	1326	602	600	82.10931	245.076461791992	0.615798647494415	82.455288	2	602
-"238"	246.144917517526	246.144378662109	246.19221496582	56.048412	44.6336652	69.717042	148350049.60707	333143139.887778	13887742	21615823.5963323	1	10.4096882269271	1	164	"LCMSMS_2.mzML"	0.756803098694239	273	333	330	47.662548	246.14453125	1.56926874746986	48.1182612	1	333
-"238"	246.144952248507	246.144378662109	246.192169189453	56.1655458	44.7995376	69.864534	150762013.014634	333732277.248357	14014453	21754808.112732	1	10.2385155603447	2	555	"LCMSMS_1.mzML"	0.750716423305217	1102	333	330	47.814411	246.144577026367	1.52439502082907	48.2713692	2	333
-"241"	247.12854349772	247.128021240234	247.147720336914	62.924034	46.161033	76.520544	186718983.225859	543409637.353309	22974248	29857098.1514643	1	17.754422227286	1	165	"LCMSMS_2.mzML"	0.821741670840677	269	328	324	46.926273	247.128524780273	0.0757397186380841	47.46063	1	328
-"241"	247.12854349772	247.128021240234	247.147720336914	62.924034	46.161033	76.520544	186718983.225859	543409637.353309	22974248	29857098.1514643	1	17.754422227286	1	165	"LCMSMS_2.mzML"	0.938635147966783	314	382	378	53.7376638	247.128555297852	0.0477489633776442	54.289368	1	382
-"241"	247.12854349772	247.128021240234	247.147720336914	62.924034	46.161033	76.520544	186718983.225859	543409637.353309	22974248	29857098.1514643	1	17.754422227286	1	165	"LCMSMS_2.mzML"	0.857111083112714	374	454	450	62.924034	247.128494262695	0.199228400653812	63.463008	1	454
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-"268"	260.159953818855	260.123596191406	260.16015625	64.427298	51.4450368	81.93093	320548464.758472	960174798.236189	29805776	53973104.7180472	1	16.7829371574389	1	182	"LCMSMS_2.mzML"	0.847235770572558	349	424	420	59.113914	260.160125732422	0.66079949927416	59.6453988	1	424
-"268"	260.159953818855	260.123596191406	260.16015625	64.427298	51.4450368	81.93093	320548464.758472	960174798.236189	29805776	53973104.7180472	1	16.7829371574389	1	182	"LCMSMS_2.mzML"	0.924330695607273	383	465	462	64.427298	260.160003662109	0.19158696018755	64.867014	1	465
-"268"	260.159953818855	260.123596191406	260.16015625	64.427298	51.4450368	81.93093	320548464.758472	960174798.236189	29805776	53973104.7180472	1	16.7829371574389	1	182	"LCMSMS_2.mzML"	0.914064038327345	407	494	492	68.244408	260.160034179688	0.308890094959202	68.608668	1	494
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-"268"	260.159953818855	260.123596191406	260.16015625	64.427298	51.4450368	81.93093	320548464.758472	960174798.236189	29805776	53973104.7180472	1	16.7829371574389	1	182	"LCMSMS_2.mzML"	0.55749869514057	468	567	564	77.267322	260.160034179688	0.308890094959202	77.726148	1	567
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-"268"	260.159937611038	260.123565673828	260.16015625	64.605414	51.5947758	82.10931	330076712.097276	984632402.645578	30945970	54743264.9288749	1	16.4669441994783	2	572	"LCMSMS_1.mzML"	0.851588855173982	1178	424	420	59.2511508	260.160125732422	0.723098971902377	59.783622	2	424
-"268"	260.159937611038	260.123565673828	260.16015625	64.605414	51.5947758	82.10931	330076712.097276	984632402.645578	30945970	54743264.9288749	1	16.4669441994783	2	572	"LCMSMS_1.mzML"	0.933128174347517	1222	477	474	66.147648	260.160064697266	0.488492687743234	66.587394	2	477
-"268"	260.159937611038	260.123565673828	260.16015625	64.605414	51.5947758	82.10931	330076712.097276	984632402.645578	30945970	54743264.9288749	1	16.4669441994783	2	572	"LCMSMS_1.mzML"	0.903572450801527	1238	496	492	68.393532	260.160064697266	0.488492687743234	68.940384	2	496
-"268"	260.159937611038	260.123565673828	260.16015625	64.605414	51.5947758	82.10931	330076712.097276	984632402.645578	30945970	54743264.9288749	1	16.4669441994783	2	572	"LCMSMS_1.mzML"	0.690560642146632	1282	549	546	75.21942	260.160034179688	0.371189545663663	75.659004	2	549
-"268"	260.159937611038	260.123565673828	260.16015625	64.605414	51.5947758	82.10931	330076712.097276	984632402.645578	30945970	54743264.9288749	1	16.4669441994783	2	572	"LCMSMS_1.mzML"	0.546970369281507	1296	566	564	77.474424	260.159973144531	0.136583261504521	77.83902	2	566
-"278"	263.194464580713	263.105407714844	263.196166992188	74.297424	62.924034	85.770306	119933218.572382	405163218.56135	25959554	28271834.5936298	1	18.3735788635792	1	187	"LCMSMS_2.mzML"	1	420	509	504	69.717042	263.196014404297	5.88851131945123	70.340268	1	509
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-"282"	265.072207618208	264.972686767578	265.121154785156	46.2952926	33.428391	58.478901	59594262.5213418	221974116.830665	8799412	14289335.2723432	1	21.4444932304386	2	580	"LCMSMS_1.mzML"	0.586735229915088	1059	281	276	41.0984136	265.069671630859	9.56715670741146	41.706231	2	281
-"298"	268.997725920593	268.950439453125	269.039093017578	42.4292958	29.960895	53.7376638	53634416.7438183	215675430.907926	13946139	14247890.3566914	1	23.810466331062	1	193	"LCMSMS_2.mzML"	1	229	280	276	40.9547952	268.998260498047	1.98729358071083	41.4698838	1	280
-"298"	268.99755266196	268.950531005859	269.018218994141	42.5736636	30.0872718	53.9081688	51889370.7166119	208230251.154206	13217159	13748008.6520212	1	24.9127538007046	2	583	"LCMSMS_1.mzML"	0.916804554552295	1052	273	270	40.331784	268.998291015625	2.74483413429186	40.7897508	2	273
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-"303"	272.170776556479	272.080139160156	272.171356201172	59.113914	45.3966672	72.006432	188036987.630808	659386171.926265	14265685	39862911.3149836	1	23.6336193897925	1	197	"LCMSMS_2.mzML"	1	298	363	360	51.4450368	272.171234130859	1.68120319899846	51.9020142	1	363
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-"303"	272.170774591583	272.080505371094	272.171325683594	58.478901	45.5280288	72.171048	187087211.717069	654360836.757899	13559293	39620698.7018983	1	23.5550100374588	2	587	"LCMSMS_1.mzML"	1	1182	429	426	60.003786	272.171234130859	1.68842256062929	60.452634	2	429
-"306"	274.175657429697	274.139251708984	274.186462402344	93.504684	82.686066	106.37445	46485062.873091	155509508.589415	5996150.5	10323698.473723	1	18.1961330730785	1	200	"LCMSMS_2.mzML"	1	550	665	660	89.6403	274.175598144531	0.216230596064992	90.289284	1	665
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-"306"	274.175695323971	274.138824462891	274.237060546875	93.704046	82.86993	106.573314	47001277.2715991	156764462.076571	5875322	10450699.6794718	1	17.8387881927618	2	590	"LCMSMS_1.mzML"	1	1435	733	732	99.309546	274.175811767578	0.424704337136951	99.580056	2	733
-"311"	277.102858679325	277.067169189453	277.179595947266	34.0415226	21.199029	46.161033	145469607.640438	586781142.338738	35585992	36637018.0603241	1	25.30055717014	1	203	"LCMSMS_2.mzML"	0.965585674421809	164	202	198	30.8096568	277.102722167969	0.492637848722549	31.446861	1	202
-"311"	277.102718525598	277.066925048828	277.179565429688	34.9703976	21.262644	46.2952926	154311114.038569	624608301.510316	39081676	39036937.6446583	1	25.609683649148	2	593	"LCMSMS_1.mzML"	0.974484398953352	994	203	198	30.952131	277.102691650391	0.0969864432466537	31.68024	2	203
-"311"	277.102718525598	277.066925048828	277.179565429688	34.9703976	21.262644	46.2952926	154311114.038569	624608301.510316	39081676	39036937.6446583	1	25.609683649148	2	593	"LCMSMS_1.mzML"	1	998	208	204	31.850268	277.102661132812	0.207117366131053	32.40411	2	208
-"313"	279.103270568746	279.096771240234	279.137176513672	63.683916	49.9356528	76.520544	53051360.1208322	168982326.555012	10309156	10317859.4783169	1	16.3880204600579	1	205	"LCMSMS_2.mzML"	0.932463457686767	367	446	444	62.153292	279.100494384766	9.94679845538537	62.517522	1	446
-"315"	280.048703311343	280.047973632812	280.049285888672	70.461672	58.3416642	82.686066	17916185.611229	71653387.2778775	4228704	4780699.57093132	1	14.9802846911842	1	206	"LCMSMS_2.mzML"	0.958445527217673	433	525	522	72.006432	280.048767089844	0.227740748164162	72.465522	1	525
-"315"	280.048708274226	280.040130615234	280.048828125	70.627524	58.478901	82.86993	18771009.8164162	75191218.2698408	4342784.5	5011879.8420823	1	14.1923816087802	2	596	"LCMSMS_1.mzML"	1	1254	515	510	70.627524	280.048767089844	0.21001924459186	71.27514	2	515
-"320"	281.15252384442	281.152374267578	281.174072265625	75.040038	62.924034	87.323322	14877316.1398348	60199843.0812096	3414390	3998688.59012118	1	20.1741281646815	1	210	"LCMSMS_2.mzML"	0.637453324904029	453	549	546	75.040038	281.152435302734	0.314924027932607	75.479766	1	549
-"320"	281.152589677454	281.152191162109	281.247344970703	75.21942	63.078168	87.51981	14853465.643065	59992866.9907002	3424272.25	3981827.62534965	1	20.6264003919726	2	600	"LCMSMS_1.mzML"	0.620907418370238	1283	550	546	75.21942	281.152526855469	0.223444446909704	75.752772	2	550
-"329"	285.083759240311	285.082397460938	285.178070068359	83.441172	71.233434	95.851296	390490237.708939	1529715401.18675	44184352	97909689.0812682	1	30.959424539331	1	215	"LCMSMS_2.mzML"	1	475	575	570	78.035046	285.082427978516	4.66972162369016	78.680652	1	575
-"329"	285.083691713531	285.082397460938	285.178131103516	83.64567	71.396808	96.932814	403482136.295202	1573070556.39993	45329896	100025963.808078	1	30.6434819028738	2	604	"LCMSMS_1.mzML"	1	1304	575	570	78.227304	285.082458496094	4.32580843206702	78.872766	2	575
-"329"	285.083691713531	285.082397460938	285.178131103516	83.64567	71.396808	96.932814	403482136.295202	1573070556.39993	45329896	100025963.808078	1	30.6434819028738	2	604	"LCMSMS_1.mzML"	1	1360	643	642	87.51981	285.08251953125	4.11171285934892	87.790416	2	643
-"332"	287.052049791825	286.954528808594	287.134643554688	43.1829192	32.492523	54.5086626	26752158.9251992	72095538.7563538	5547312	5178418.18928124	1	10.214758777309	1	218	"LCMSMS_2.mzML"	0.954730218466491	257	314	312	45.3966672	287.051239013672	2.82449873970901	45.7610238	1	314
-"346"	292.194651731624	292.051391601562	292.197937011719	44.7995376	32.6425146	56.9384052	170266092.005698	698188745.37295	49955152	46318764.2981038	1	24.0331437137171	2	613	"LCMSMS_1.mzML"	1	1079	305	300	44.0806488	292.197509765625	9.78126732989025	44.6793558	2	305
-"350"	294.154362544209	294.154113769531	294.206512451172	92.725812	79.585674	106.37445	95298786.9168568	334755827.580552	9309590	19760790.1373109	1	24.2196167180934	1	227	"LCMSMS_2.mzML"	1	515	623	618	84.215802	294.154174804688	0.638234700161588	84.862908	1	623
-"350"	294.154362544209	294.154113769531	294.206512451172	92.725812	79.585674	106.37445	95298786.9168568	334755827.580552	9309590	19760790.1373109	1	24.2196167180934	1	227	"LCMSMS_2.mzML"	1	571	691	690	93.504684	294.154296875	0.223247441620917	93.775182	1	691
-"350"	294.154362544209	294.154113769531	294.206512451172	92.725812	79.585674	106.37445	95298786.9168568	334755827.580552	9309590	19760790.1373109	1	24.2196167180934	1	227	"LCMSMS_2.mzML"	0.833165267819786	630	761	756	102.298554	294.154266357422	0.326994256256085	102.94539	1	761
-"350"	294.144197247402	294.141693115234	294.144409179688	126.956946	114.406068	134.058318	74791859.4829492	276332748.642061	13587920	19443171.1005083	1	20.4361509926574	1	226	"LCMSMS_2.mzML"	1	760	917	912	123.12582	294.144256591797	0.201752728809333	123.772038	1	917
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-"350"	294.154375618474	294.154174804688	294.206298828125	92.927058	79.776168	106.573314	97993526.9858498	345862711.217038	9638279	20499901.3045739	1	24.6277452616774	2	616	"LCMSMS_1.mzML"	1	1400	691	690	93.704046	294.154266357422	0.371441191876333	93.974586	2	691
-"350"	294.154375618474	294.154174804688	294.206298828125	92.927058	79.776168	106.573314	97993526.9858498	345862711.217038	9638279	20499901.3045739	1	24.6277452616774	2	616	"LCMSMS_1.mzML"	0.850497451092607	1456	758	756	102.499182	294.154327392578	0.163947571828457	102.863394	2	758
-"350"	294.144151612685	294.141845703125	294.144378662109	127.214454	114.599184	134.305698	74643069.3176933	277438125.15485	13432314	19392950.4202136	1	20.1202530214394	2	615	"LCMSMS_1.mzML"	1	1588	916	912	123.399822	294.144195556641	0.149395984903466	123.951648	2	916
-"353"	295.128370886131	295.095062255859	295.157745361328	76.520544	65.179668	86.547678	81211019.0210362	223762643.2396	19743780	16372542.5660009	1	12.7579145898773	1	229	"LCMSMS_2.mzML"	1	460	557	552	75.78993	295.128387451172	0.056128254887318	76.39776	1	557
-"353"	295.128482680347	295.095001220703	295.163787841797	76.72203	65.376156	87.51981	84731667.8795457	232979062.8185	19277230	17069801.5923534	1	13.1325072983287	2	618	"LCMSMS_1.mzML"	1	1293	562	558	76.72203	295.128326416016	0.529478992923054	77.255502	2	562
-"354"	296.065756003644	296.008972167969	296.121368408203	42.4292958	30.8096568	55.2769038	391538527.175353	1575613858.53607	103989304	103657911.628982	1	27.6290229577621	1	230	"LCMSMS_2.mzML"	0.991074617443331	220	269	264	39.4231566	296.065826416016	0.237826802219376	40.0657608	1	269
-"354"	296.065756003644	296.008972167969	296.121368408203	42.4292958	30.8096568	55.2769038	391538527.175353	1575613858.53607	103989304	103657911.628982	1	27.6290229577621	1	230	"LCMSMS_2.mzML"	0.917156248384445	276	337	336	48.4095336	296.065551757812	0.689866446849321	48.6800628	1	337
-"354"	296.065834822195	296.009124755859	296.121368408203	43.3414116	30.952131	55.4140188	384417799.756323	1544080053.52523	103542944	101820793.773478	1	28.1168637764671	2	619	"LCMSMS_1.mzML"	0.977842864059801	1048	268	264	39.5655336	296.065826416016	0.0283929406896426	40.1152386	2	268
-"354"	296.065834822195	296.009124755859	296.121368408203	43.3414116	30.952131	55.4140188	384417799.756323	1544080053.52523	103542944	101820793.773478	1	28.1168637764671	2	619	"LCMSMS_1.mzML"	0.86254202820422	1106	338	336	48.5632728	296.065582275391	0.853008942554973	48.927525	2	338
-"369"	302.170645577843	302.17041015625	302.170806884766	88.866054	73.529172	103.100934	42005813.0978138	124570099.437831	2161985	6865011.89456032	1	16.422059216192	1	237	"LCMSMS_2.mzML"	1	538	651	648	88.089936	302.170684814453	0.129849178397445	88.55001	1	651
-"369"	302.170645577843	302.17041015625	302.170806884766	88.866054	73.529172	103.100934	42005813.0978138	124570099.437831	2161985	6865011.89456032	1	16.422059216192	1	237	"LCMSMS_2.mzML"	1	595	719	714	96.726306	302.170715332031	0.230843694481696	97.37202	1	719
-"369"	302.170639215688	302.170471191406	302.170837402344	89.058666	73.692786	103.302792	44152740.1129039	130516847.797182	2228511.75	7158259.96539078	1	15.7724652331788	2	626	"LCMSMS_1.mzML"	1	1373	658	654	89.058666	302.170593261719	0.152079531417791	89.615262	2	658
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-"373"	303.093256739222	302.960327148438	303.131225585938	105.491046	92.725812	119.982204	19455595.3614144	60694198.6939657	3306629	3627311.11989941	1	13.5702425962002	1	238	"LCMSMS_2.mzML"	0.501917688567097	647	782	780	105.491046	303.0947265625	4.84940936730615	105.940902	1	782
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-"379"	306.165343359271	306.06103515625	306.213012695312	60.634806	46.161033	72.774312	36600545.6318729	108090728.78972	4446653	6816835.56164917	1	12.4462615141952	1	240	"LCMSMS_2.mzML"	1	373	453	450	62.924034	306.165435791016	0.301901395845472	63.36927	1	453
-"379"	306.165842675626	306.061004638672	306.213134765625	60.766158	46.2952926	72.943668	37548935.0549396	109642616.014956	4414727.5	6871656.61167438	1	12.0218953801312	2	629	"LCMSMS_1.mzML"	1	1188	436	432	60.766158	306.165435791016	1.32896801008782	61.320012	2	436
-"381"	307.065221870812	307.064056396484	307.169128417969	83.441172	71.233434	95.851296	78574866.5101825	293271085.609162	9362117	19081528.0813003	1	23.4910219491376	1	242	"LCMSMS_2.mzML"	1	495	599	594	81.162672	307.064361572266	2.80168018140163	81.801528	1	599
-"381"	307.065169833815	307.063385009766	307.169067382812	84.41529	72.171048	96.932814	78681676.5042767	294895222.314072	9072029	19080166.5155122	1	22.897889728418	2	631	"LCMSMS_1.mzML"	1	1322	597	594	81.344292	307.064361572266	2.63221501147223	81.801648	2	597
-"390"	310.136154574354	310.094848632812	310.139251708984	64.427298	52.214286	76.520544	44104606.2705919	144052622.377804	7909532.5	9388008.67555042	1	14.59502153435	1	248	"LCMSMS_2.mzML"	0.94388036072062	365	443	438	61.39704	310.139099121094	9.49436786473756	62.027772	1	443
-"390"	310.173263964048	310.150390625	310.175689697266	99.89805	87.323322	111.9768	25173738.5677415	93624006.971868	4346344	6025361.77354898	1	21.558563485774	1	249	"LCMSMS_2.mzML"	1	600	725	720	97.518552	310.173309326172	0.146247692671587	98.164152	1	725
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-"391"	311.123379951208	311.123016357422	311.142364501953	60.634806	46.926273	72.774312	98444541.2409738	348975443.909799	14418379	21226552.2742303	1	23.1925416502974	1	250	"LCMSMS_2.mzML"	1	313	381	378	53.7376638	311.123199462891	0.580118141553539	54.1956378	1	381
-"391"	311.123379951208	311.123016357422	311.142364501953	60.634806	46.926273	72.774312	98444541.2409738	348975443.909799	14418379	21226552.2742303	1	23.1925416502974	1	250	"LCMSMS_2.mzML"	0.91523007796229	372	452	450	62.924034	311.123229980469	0.482029794320406	63.275268	1	452
-"391"	311.123400403986	311.123168945312	311.154296875	60.766158	47.0589156	72.943668	99065306.7108134	349788861.441224	15152226	21428403.8316678	1	22.758429819726	2	639	"LCMSMS_1.mzML"	1	1153	394	390	55.4140188	311.123321533203	0.253503216085366	55.946496	2	394
-"391"	311.123400403986	311.123168945312	311.154296875	60.766158	47.0589156	72.943668	99065306.7108134	349788861.441224	15152226	21428403.8316678	1	22.758429819726	2	639	"LCMSMS_1.mzML"	0.916979906668476	1211	464	462	64.605414	311.123321533203	0.253503216085366	64.969764	2	464
-"397"	313.174482616203	313.113555908203	313.176605224609	70.461672	58.3416642	82.686066	76735438.3950883	296085627.94992	14535441	19468804.5122119	1	27.9940860674876	1	253	"LCMSMS_2.mzML"	1	414	502	498	68.984166	313.175231933594	2.39265148591576	69.505398	1	502
-"397"	313.174538907599	313.114074707031	313.176544189453	70.627524	58.478901	82.86993	78807612.8969526	304563676.558895	14610366	20027259.4823964	1	27.9435164712427	2	642	"LCMSMS_1.mzML"	1	1245	505	504	69.864534	313.175262451172	2.3103524816173	70.135176	2	505
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-"415"	320.180476490627	320.092437744141	320.181243896484	62.924034	50.6971758	75.78993	88694492.5766606	254051206.869469	8591997	16485122.5970052	1	11.0208834722209	1	260	"LCMSMS_2.mzML"	0.984477522818426	431	523	522	72.006432	320.181030273438	1.72959581125021	72.277038	1	523
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-"415"	320.180703349782	320.092681884766	320.181243896484	63.078168	50.8435338	75.972048	90433506.8265123	259008963.055609	8997821	16789150.1953663	1	11.0853747953043	2	649	"LCMSMS_1.mzML"	0.976040118953191	1260	523	522	72.171048	320.181060791016	1.11637344181876	72.44154	2	523
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-"443"	332.181334574007	332.180938720703	332.192291259766	65.949288	51.4450368	81.93093	78111304.2394435	214811491.011178	4077983.75	11255339.9443023	1	11.9662133655486	1	273	"LCMSMS_2.mzML"	0.935320554200291	393	477	474	65.949288	332.181060791016	0.824197397079887	66.40827	1	477
-"443"	332.181334574007	332.180938720703	332.192291259766	65.949288	51.4450368	81.93093	78111304.2394435	214811491.011178	4077983.75	11255339.9443023	1	11.9662133655486	1	273	"LCMSMS_2.mzML"	1	478	579	576	78.808182	332.181030273438	0.916067634654	79.266258	1	579
-"443"	332.100298973136	332.0048828125	332.145355224609	127.720194	116.011194	134.058318	12861757.0433362	37362918.2197274	2113320.25	2865031.21485027	1	11.8140956289705	1	272	"LCMSMS_2.mzML"	1	777	938	936	126.186204	332.100189208984	0.330515065468827	126.551424	1	938
-"443"	332.18141273421	332.180999755859	332.192352294922	66.147648	52.3652958	82.86993	82815454.0616744	225287287.752257	4308527.5	11640149.938544	1	11.7951907118157	2	662	"LCMSMS_1.mzML"	0.921615672723452	1167	411	408	57.7060356	332.181213378906	0.600139852390469	58.1661168	2	411
-"443"	332.18141273421	332.180999755859	332.192352294922	66.147648	52.3652958	82.86993	82815454.0616744	225287287.752257	4308527.5	11640149.938544	1	11.7951907118157	2	662	"LCMSMS_1.mzML"	1	1307	579	576	78.998916	332.181121826172	0.875750500263337	79.457892	2	579
-"443"	332.10021472848	332.005249023438	332.144866943359	127.98057	116.198436	134.305698	12858246.6560856	37708457.8359112	2148441.75	2868791.0639978	1	12.2962127049817	2	661	"LCMSMS_1.mzML"	0.894705509786563	1601	932	930	125.668188	332.100311279297	0.290727957089558	126.03354	2	932
-"450"	334.138365714283	334.087738037109	334.143218994141	121.56708	108.763806	133.260468	36189941.2705567	141496113.925003	7646763.5	9001348.88293299	1	14.5492638171377	1	275	"LCMSMS_2.mzML"	1	730	881	876	118.391574	334.139282226562	2.74291243987516	119.039922	1	881
-"450"	334.138365714283	334.087738037109	334.143218994141	121.56708	108.763806	133.260468	36189941.2705567	141496113.925003	7646763.5	9001348.88293299	1	14.5492638171377	1	275	"LCMSMS_2.mzML"	1	744	898	894	120.773958	334.139251708984	2.65158028153481	121.326684	1	898
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-"451"	335.071702758472	334.959289550781	335.127868652344	37.1197878	23.8289076	52.214286	59047325.8093013	199835648.999696	21831216	11703942.4017095	1	16.4685768965563	1	276	"LCMSMS_2.mzML"	0.621537115066523	203	249	246	37.1197878	335.073364257812	4.95863818582275	37.5783708	1	249
-"479"	347.191936720949	347.163940429688	347.200439453125	78.035046	56.048412	91.18956	141479475.291894	335874119.345662	12934546	17264287.2499865	1	12.4704020090852	1	290	"LCMSMS_2.mzML"	1	346	421	420	59.113914	347.192047119141	0.317974525834864	59.384421	1	421
-"479"	347.191936720949	347.163940429688	347.200439453125	78.035046	56.048412	91.18956	141479475.291894	335874119.345662	12934546	17264287.2499865	1	12.4704020090852	1	290	"LCMSMS_2.mzML"	1	401	487	486	67.47903	347.192077636719	0.40587281752108	67.749528	1	487
-"479"	347.191936720949	347.163940429688	347.200439453125	78.035046	56.048412	91.18956	141479475.291894	335874119.345662	12934546	17264287.2499865	1	12.4704020090852	1	290	"LCMSMS_2.mzML"	1	456	553	552	75.78993	347.19189453125	0.121516932596212	76.060428	1	553
-"479"	347.191936720949	347.163940429688	347.200439453125	78.035046	56.048412	91.18956	141479475.291894	335874119.345662	12934546	17264287.2499865	1	12.4704020090852	1	290	"LCMSMS_2.mzML"	1	511	619	618	84.215802	347.192138671875	0.58166940089351	84.486318	1	619
-"479"	347.19190032894	347.164031982422	347.200408935547	78.227304	56.9384052	91.376562	145407963.780609	353998641.214011	14295194	18637064.4754655	1	10.2255295180132	2	680	"LCMSMS_1.mzML"	1	1180	427	426	60.003786	347.192016601562	0.33489439733978	60.27441	2	427
-"479"	347.19190032894	347.164031982422	347.200408935547	78.227304	56.9384052	91.376562	145407963.780609	353998641.214011	14295194	18637064.4754655	1	10.2255295180132	2	680	"LCMSMS_1.mzML"	1	1235	493	492	68.393532	347.191955566406	0.159097795540679	68.66418	2	493
-"479"	347.19190032894	347.164031982422	347.200408935547	78.227304	56.9384052	91.376562	145407963.780609	353998641.214011	14295194	18637064.4754655	1	10.2255295180132	2	680	"LCMSMS_1.mzML"	1	1291	560	558	76.72203	347.192016601562	0.33489439733978	77.087274	2	560
-"479"	347.19190032894	347.164031982422	347.200408935547	78.227304	56.9384052	91.376562	145407963.780609	353998641.214011	14295194	18637064.4754655	1	10.2255295180132	2	680	"LCMSMS_1.mzML"	1	1350	631	630	85.969068	347.192047119141	0.422792698239331	86.239548	2	631
-"488"	352.063275879513	352.062561035156	352.149749755859	111.9768	97.518552	126.186204	73887814.6991879	242985004.381275	4295978.5	13709468.7907223	1	16.7950135178658	1	296	"LCMSMS_2.mzML"	0.975884616575299	612	740	738	99.89805	352.062774658203	1.42366825689262	100.263402	1	740
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-"488"	352.062745791249	352.062316894531	352.062835693359	112.983072	98.516814	126.441198	74676607.5645286	247544833.511021	4452638.5	14002164.074885	1	16.2910612892502	2	686	"LCMSMS_1.mzML"	1	1546	866	864	116.993448	352.062805175781	0.168675988963446	117.358662	2	866
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-"551"	375.187492298947	375.064788818359	375.223785400391	51.4450368	38.6530368	73.529172	53175423.9183204	115596409.382903	4443705	5830687.08562637	1	10.0179347091885	1	317	"LCMSMS_2.mzML"	0.765929060507093	326	397	396	56.048412	375.186920166016	1.52492538518601	56.3190228	1	397
-"551"	375.187492298947	375.064788818359	375.223785400391	51.4450368	38.6530368	73.529172	53175423.9183204	115596409.382903	4443705	5830687.08562637	1	10.0179347091885	1	317	"LCMSMS_2.mzML"	0.948751823525466	381	463	462	64.427298	375.186798095703	1.85028354612048	64.697934	1	463
-"551"	375.187492298947	375.064788818359	375.223785400391	51.4450368	38.6530368	73.529172	53175423.9183204	115596409.382903	4443705	5830687.08562637	1	10.0179347091885	1	317	"LCMSMS_2.mzML"	0.695748300364848	436	529	528	72.774312	375.186767578125	1.93162308635409	73.044798	1	529
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-"551"	375.188218332505	375.064636230469	375.223968505859	51.5947758	38.7940218	73.692786	56491751.1600911	123620004.966245	5121605	6323941.49241146	1	10.3004146082226	2	708	"LCMSMS_1.mzML"	0.660291517393232	1145	385	384	54.6427758	375.186859130859	3.62271942172933	54.9133998	2	385
-"551"	375.188218332505	375.064636230469	375.223968505859	51.5947758	38.7940218	73.692786	56491751.1600911	123620004.966245	5121605	6323941.49241146	1	10.3004146082226	2	708	"LCMSMS_1.mzML"	0.888797365712394	1200	451	450	63.078168	375.186920166016	3.46004065606535	63.348642	2	451
-"551"	375.188218332505	375.064636230469	375.223968505859	51.5947758	38.7940218	73.692786	56491751.1600911	123620004.966245	5121605	6323941.49241146	1	10.3004146082226	2	708	"LCMSMS_1.mzML"	0.897915524033724	1255	517	516	71.396808	375.186706542969	4.02941633588928	71.667294	2	517
-"596"	394.162103579203	394.15576171875	394.171966552734	111.9768	99.89805	126.186204	7132566.77370145	23666256.0487011	714096.8125	1434361.60276091	1	10.9843537663043	1	332	"LCMSMS_2.mzML"	1	674	814	810	109.560936	394.160400390625	4.32103584366033	110.114664	1	814
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-"612"	401.061711739436	401.060150146484	401.225036621094	34.0415226	21.199029	46.161033	101156427.915091	413004256.21647	29748028	26144805.5252244	1	22.8394097234212	1	335	"LCMSMS_2.mzML"	1	180	221	216	33.2788968	401.060302734375	3.51318767064353	33.9100062	1	221
-"612"	401.061711739436	401.060150146484	401.225036621094	34.0415226	21.199029	46.161033	101156427.915091	413004256.21647	29748028	26144805.5252244	1	22.8394097234212	1	335	"LCMSMS_2.mzML"	1	184	226	222	34.0415226	401.060333251953	3.4370956946914	34.5973668	1	226
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-"612"	401.06209630001	401.060333251953	401.225616455078	34.1913918	21.262644	46.2952926	108157257.188431	441551976.536895	32990036	27879100.4343351	1	22.8684389866417	2	725	"LCMSMS_1.mzML"	1	1014	227	222	34.1913918	401.060363769531	4.31985593909674	34.841856	2	227
-"618"	404.141901772703	404.122772216797	404.143798828125	126.186204	113.597328	134.058318	6186830.27077119	23470864.8968283	1498748.875	1611642.74767262	1	11.5048529010062	1	338	"LCMSMS_2.mzML"	1	780	941	936	126.186204	404.141937255859	0.0877987574458814	126.835656	1	941
-"618"	404.141879764006	404.122863769531	404.144226074219	126.441198	113.791176	134.305698	6321770.471542	23977077.4289252	1546538.25	1641415.70042065	1	11.1505637975645	2	729	"LCMSMS_1.mzML"	1	1609	941	936	126.441198	404.141845703125	0.0842795138388624	127.092906	2	941
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-"661"	422.244810933483	422.158081054688	422.249237060547	77.474424	66.147648	89.058666	11115750.8073536	33995699.5385793	2324010.5	2355686.78659603	1	11.3796921243798	2	743	"LCMSMS_1.mzML"	1	1294	563	558	76.72203	422.248962402344	9.83190024582168	77.350272	2	563
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-"678"	429.13678581444	429.13623046875	429.137237548828	71.233434	50.6971758	83.441172	51996787.3010654	134809462.339879	5404011.5	7211461.39434763	1	15.0460240597249	1	356	"LCMSMS_2.mzML"	1	310	377	372	52.9810356	429.136749267578	0.0851636661584605	53.6115018	1	377
-"678"	429.13678581444	429.13623046875	429.137237548828	71.233434	50.6971758	83.441172	51996787.3010654	134809462.339879	5404011.5	7211461.39434763	1	15.0460240597249	1	356	"LCMSMS_2.mzML"	1	424	514	510	70.461672	429.136657714844	0.298505279838225	71.014632	1	514
-"678"	429.136767529428	429.136199951172	429.138092041016	71.396808	50.0837946	83.64567	53515366.4335274	137082701.660503	5492228	6980810.3518927	1	14.783580013865	2	747	"LCMSMS_1.mzML"	1	1139	377	372	53.1376686	429.136810302734	0.0996729000089511	53.7820062	2	377
-"678"	429.136767529428	429.136199951172	429.138092041016	71.396808	50.0837946	83.64567	53515366.4335274	137082701.660503	5492228	6980810.3518927	1	14.783580013865	2	747	"LCMSMS_1.mzML"	1	1258	520	516	71.396808	429.136688232422	0.184782597017714	71.953512	2	520
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-"705"	437.262039320009	437.259765625	437.345703125	82.86993	70.627524	95.269182	3072296.30017716	11642746.3242237	832326.375	755209.503933987	1	12.2874657221692	2	751	"LCMSMS_1.mzML"	0.612492534699059	1329	605	600	82.10931	437.260040283203	4.57171358505199	82.742526	2	605
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-"739"	452.191556747302	452.150634765625	452.224822998047	112.983072	100.10529	125.668188	6949753.68966263	25983143.0046032	813885.0625	1605073.99568666	1	10.4472184123822	2	758	"LCMSMS_1.mzML"	0.936953196044324	1509	821	816	110.559792	452.190155029297	3.09983232557278	111.205782	2	821
-"757"	461.207113324101	461.110168457031	461.2431640625	76.520544	65.179668	88.866054	48904711.0742877	195241268.75592	14374106	12850193.8354307	1	21.2071228333724	1	371	"LCMSMS_2.mzML"	1	465	563	558	76.520544	461.209899902344	6.04192381657049	77.141778	1	563
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-"787"	476.190702761819	476.186126708984	476.307098388672	81.162672	69.717042	92.725812	39151803.0473944	118893746.090445	7816689	8198001.40019319	1	14.9845576620757	1	378	"LCMSMS_2.mzML"	0.977294138555063	474	574	570	78.035046	476.186828613281	8.13570805892727	78.58677	1	574
-"787"	476.190794182677	476.186218261719	476.307495117188	81.344292	69.864534	92.927058	43745001.5410773	135433069.148731	8875996	9304027.49811656	1	15.612354791168	2	768	"LCMSMS_1.mzML"	0.917917041077806	1303	574	570	78.227304	476.186981201172	8.00725581423595	78.779022	2	574
-"787"	476.190794182677	476.186218261719	476.307495117188	81.344292	69.864534	92.927058	43745001.5410773	135433069.148731	8875996	9304027.49811656	1	15.612354791168	2	768	"LCMSMS_1.mzML"	0.990314571321696	1309	581	576	78.998916	476.187042236328	7.87908207170328	79.648392	2	581
-"812"	487.181176540989	487.099060058594	487.239410400391	66.710418	54.5086626	79.585674	58453273.9503532	230378509.09492	15813294	14998690.3403142	1	19.4416133244468	1	384	"LCMSMS_2.mzML"	1	394	478	474	65.949288	487.177612304688	7.31603861859596	66.493134	1	478
-"812"	487.180877999963	487.099700927734	487.239501953125	66.865908	54.6427758	78.998916	60132074.4709007	238189012.918308	18110170	15528706.5784369	1	19.1064097764383	2	774	"LCMSMS_1.mzML"	1	1224	479	474	66.147648	487.177856445312	6.20212078776047	66.74139	2	479
-"830"	494.196757645669	494.119018554688	494.198516845703	49.9356528	37.8964158	62.153292	31096636.998985	121560345.75829	6061495.5	8000920.55155143	1	19.2246142395834	1	387	"LCMSMS_2.mzML"	1	280	341	336	48.4095336	494.197631835938	1.76891138083971	49.060251	1	341
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-"840"	498.169196251216	498.168304443359	498.216522216797	81.344292	69.864534	93.704046	47195241.5238887	185121008.239345	9710354	12214248.0689462	1	17.5782472187331	2	778	"LCMSMS_1.mzML"	1	1372	657	654	89.058666	498.169708251953	1.02776474439097	89.521512	2	657
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+"grpid"	"mz"	"mzmin"	"mzmax"	"rt"	"rtmin"	"rtmax"	"into"	"intf"	"maxo"	"maxf"	"i"	"sn"	"sample"	"filename"	"cid"	"inPurity"	"pid"	"precurMtchID"	"precurMtchScan"	"precurMtchRT"	"precurMtchMZ"	"precurMtchPPM"	"retentionTime"	"fileid"	"seqNum"
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+"17"	116.070557825043	116.010902404785	116.070907592773	47.814411	35.7440316	60.003786	130337063.119246	491415399.75458	27555850	32138223.0150013	1	24.6441102264885	2	"LCMSMS_1.mzML"	404	1	1165	409	408	57.7060356	116.070785522461	1.96171554657148	57.976677	2	409
+"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	"LCMSMS_2.mzML"	27	1	391	475	474	65.949288	132.101821899414	0.0447061558976329	66.21981	1	475
+"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	"LCMSMS_2.mzML"	27	1	446	541	540	74.297424	132.101867675781	0.301817188616646	74.567904	1	541
+"41"	132.101827805179	132.101791381836	132.10188293457	73.529172	61.39704	85.770306	2794252073.33772	10870343001.7354	432419872	700350921.737476	1	30.9237895882097	1	"LCMSMS_2.mzML"	27	1	501	607	606	82.686066	132.101852416992	0.186309407111886	82.956534	1	607
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+"41"	132.101827230045	132.101791381836	132.101928710938	73.692786	61.541034	85.969068	2879676651.25769	11246418620.7629	449625696	725219274.134578	1	31.3787225908562	2	"LCMSMS_1.mzML"	419	1	1280	547	546	75.21942	132.101806640625	0.155860220806146	75.489906	2	547
+"41"	132.101827230045	132.101791381836	132.101928710938	73.692786	61.541034	85.969068	2879676651.25769	11246418620.7629	449625696	725219274.134578	1	31.3787225908562	2	"LCMSMS_1.mzML"	419	1	1338	616	612	83.64567	132.10188293457	0.421678689232093	84.193392	2	616
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Binary file test-data/purityA_output.RData has changed
Binary file test-data/purityX_output.RData has changed
Binary file test-data/spectralMatching_db_with_spectral_matching.sqlite has changed
Binary file test-data/spectralMatching_db_with_spectral_matching_instrumentTypes.sqlite has changed