# HG changeset patch # User recetox # Date 1647965356 0 # Node ID 36104baf75da6c1bb7d842ead023b2b5e6c9bd7a "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122" diff -r 000000000000 -r 36104baf75da macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,306 @@ + + 1.2.2 + + + + + + + + + + + + +
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+ + + + + not msp_output_details['merge_msp'] + + + msp_output_details['merge_msp'] + + + + + + + + @article{Broeckling2014e, + abstract = {Metabolomic data are frequently acquired using chromatographically coupled mass spectrometry + (MS) platforms. For such datasets, the first step in data analysis relies on feature detection, where a + feature is defined by a mass and retention time. While a feature typically is derived from a single + compound, a spectrum of mass signals is more a more-accurate representation of the mass spectrometric + signal for a given metabolite. Here, we report a novel feature grouping method that operates in an + unsupervised manner to group signals from MS data into spectra without relying on predictability of the + in-source phenomenon. We additionally address a fundamental bottleneck in metabolomics, annotation of MS + level signals, by incorporating indiscriminant MS/MS (idMS/MS) data implicitly: feature detection is + performed on both MS and idMS/MS data, and feature-feature relationships are determined simultaneously + from the MS and idMS/MS data. This approach facilitates identification of metabolites using in-source MS + and/or idMS/MS spectra from a single experiment, reduces quantitative analytical variation compared to + single-feature measures, and decreases false positive annotations of unpredictable phenomenon as novel + compounds. This tool is released as a freely available R package, called RAMClustR, and is sufficiently + versatile to group features from any chromatographic-spectrometric platform or feature-finding software. + {\textcopyright} 2014 American Chemical Society.}, + author = {Broeckling, C. D. and Afsar, F. A. and Neumann, S. and Ben-Hur, A. and Prenni, J. E.}, + doi = {10.1021/ac501530d}, + issn = {15206882}, + journal = {Analytical Chemistry}, + number = {14}, + pages = {6812--6817}, + pmid = {24927477}, + title = {{RAMClust: A novel feature clustering method enables spectral-matching-based annotation for + metabolomics data}}, + volume = {86}, + year = {2014} + } + + + + + + + + + + Background + Metabolomics + Metabolomics is frequently performed using chromatographically coupled mass spectrometry, with gas + chromatography, liquid chromatography, and capillary electrophoresis being the most frequently utilized + methods of separation. The coupling of chromatography to mass spectrometry is enabled with an + appropriate ionization source - electron impact (EI) for gas phase separations and electrospray + ionization (ESI) for liquid phase separations. XCMS is a commonly used tool to detect all the signals + from a metabolomics dataset, generating aligned features, where a feature is represented by a mass and + retention time. Each feature is presumed to derive from a single compound. However, each compound is + represented by several features. With any ionization method, isotopic peaks will be observed reflective + of the elemental composition of the analyte. In EI, fragmentation is a byproduct of ionization, and has + driven the generation of large mass spectral libraries. In ESI, in-source fragmentation frequently + occurs, the magnitude of which is compound dependent, with more labile compounds being more prone to + in-source fragmentation. ESI can also product multiple adduct forms (protonated, potassiated, sodiated, + ammoniated...), and can produce multimers (i.e. [2M+H]+, [3M+K]+, etc) and multiple charged species + ([M+2H]++). This can become further complicated by considering combinations of these phenomena. For + example [2M+3H]+++ (triply charged dimer) or an in-source fragment of a dimer. + + RAMClustR approach + RAMClustR was designed to group features designed from the same compound using an approach which is + **1.** unsupervised, **2.** platform agnostic, and **3.** devoid of curated rules, as the depth of + understanding of these processes is insufficient to enable accurate curation/prediction of all phenomenon + that may occur. We achieve this by making two assumptions. The first is that two features derived + from the same compound with have (approximately) the same retention time. The second is that two + features derived from the same compound will have (approximately) the same quantitative trend across + all samples in the xcms sample set. From these assumptions, we can calculate a retention time + similarity score and a correlational similarity score for each feature pair. A high similarity score + for both retention time and correlation indicates a strong probability that two features derive from + the same compound. Since both conditions must be met, the product of the two similarity scores provides + the best approximation of the total similarity score - i.e. a feature pair with retention time similarity + of 1 and correlational similarity of 0 is unlikely to derive from one compound - 1 x 0 = 0, the final + similarity score is zero, indicating the two features represent two different compounds. Similarly, a + feature pair with retention time similarity of 0 and correlational similarity of 1 is unlikely to derive + from one compound - 0 x 1 = 0. Alternatively - a feature pair with retention time similarity of 1 and + correlational similarity of 1 is likely to derive from one compound - 1 x 1 = 1. + + The RAMClustR algorithm is built on creating similarity scores for all pairs of features, submitting + this score matrix for hierarchical clustering, and then cutting the resulting dendrogram into neat + chunks using the dynamicTreeCut package - where each 'chunk' of the dendrogram results in a group of + features likely to be derived from a single compound. Importantly, this is achieved without looking for + specific phenomenon (i.e. sodiation), meaning that grouping can be performed on any dataset, whether it + is positive or negative ionization mode, EI or ESI, LC-MS GC-MS or CE-MS, in-source fragment or complex + adduction event, and predictable or unpredictable signals. + + + + + +
diff -r 000000000000 -r 36104baf75da ramclustr.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ramclustr.xml Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,175 @@ + + + macros.xml + + + + + r-ramclustr + bioconductor-xcms + + + + + + + store_output( + #if $filetype.type_choice == "xcms": + ramclustr_xcms( + input_xcms = "$filetype.xcms.input_xcms", + use_pheno = $filetype.xcms.usePheno, + #else: + ramclustr_csv( + ms = "$filetype.ms_csv.ms", + idmsms = "$filetype.ms_csv.idmsms", + #end if + sr = $filetype.required.sr, + #if $filetype.type_choice == "xcms": + #if $filetype.required.st + st = $filetype.required.st, + #end if + #else: + st = $filetype.required.st, + #end if + cor_method = "$filetype.required.cor_method", + maxt = $filetype.required.maxt, + linkage = "$clustering.linkage", + min_module_size = $clustering.minModuleSize, + hmax = $clustering.hmax, + deep_split = "$clustering.deepSplit", + normalize = "$normalisation.normalisation_method.normalize", + #if "$normalisation.normalisation_method.normalize" == "batch.qc": + metadata_file = "$normalisation.normalisation_method.batch_order_qc", + qc_inj_range = $normalisation.normalisation_method.qc_inj_range, + #end if + block_size = $performance.blocksize, + mult = $performance.mult, + mzdec = $msp_output_details.mzdec, + rt_only_low_n = $extras.rt_only_low_n, + replace_zeros = $extras.replace_zeros, + #if $extras.ExpDes: + exp_design = "${$extras.ExpDes}" + #end if + ), + $msp_output_details.merge_msp, + "$spec_abundance", + #if $msp_output_details.merge_msp: + "$mass_spectra_merged" + #else: + NULL + #end if + ) + + + + + + + + + + +
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+ + + `_ + .. [2] Hierarchical Clustering - `stats::hclust `_ + .. [3] Dynamic Dendrogram Pruning Based on Dendrogram Only - `dynamicTreeCut::cutreeDynamicTree `_ + ]]> + + + +
diff -r 000000000000 -r 36104baf75da ramclustr_wrapper.R --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ramclustr_wrapper.R Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,174 @@ +store_output <- function( + ramclustr_obj, + output_merge_msp, + output_spec_abundance, + msp_file) { + RAMClustR::write.msp(ramclustr_obj, one.file = output_merge_msp) + write.csv(ramclustr_obj$SpecAbund, file = output_spec_abundance, row.names = TRUE) + + if (!is.null(msp_file)) { + exp.name <- ramclustr_obj$ExpDes[[1]][which(row.names(ramclustr_obj$ExpDes[[1]]) == "Experiment"), 1] + filename <- paste("spectra/", exp.name, ".msp", sep = "") + file.copy(from = filename, to = msp_file, overwrite = TRUE) + } +} + +load_experiment_definition <- function(filename) { + experiment <- RAMClustR::defineExperiment(csv = filename) + return(experiment) +} + +read_metadata <- function(filename) { + data <- read.csv(filename, header = TRUE, stringsAsFactors = FALSE) + + if (!"qc" %in% colnames(data)) { + if ("sampleType" %in% colnames(data)) { + data$qc <- ifelse(data$sampleType == "qc", TRUE, FALSE) + } + } + + if (!"order" %in% colnames(data)) { + if ("injectionOrder" %in% colnames(data)) { + names(data)[names(data) == "injectionOrder"] <- "order" + } + } + + return(data) +} + +ramclustr_xcms <- function( + input_xcms, + use_pheno, + sr, + st = NULL, + cor_method, + maxt, + linkage, + min_module_size, + hmax, + deep_split, + normalize, + metadata_file = NULL, + qc_inj_range, + block_size, + mult, + mzdec, + rt_only_low_n, + replace_zeros, + exp_design = NULL +) { + obj <- load(input_xcms) + + batch <- NULL + order <- NULL + qc <- NULL + + if (!is.null(metadata_file)) { + metadata <- read_metadata(metadata_file) + batch <- metadata$batch + order <- metadata$order + qc <- metadata$qc + } + + experiment <- NULL + + if (!is.null(exp_design)) { + experiment <- load_experiment_definition(exp_design) + } + + x <- RAMClustR::ramclustR( + xcmsObj = xdata, + st = st, + maxt = maxt, + sr = sr, + deepSplit = deep_split, + blocksize = block_size, + mult = mult, + hmax = hmax, + usePheno = use_pheno, + mspout = FALSE, + qc.inj.range = qc_inj_range, + normalize = normalize, + minModuleSize = min_module_size, + linkage = linkage, + mzdec = mzdec, + cor.method = cor_method, + rt.only.low.n = rt_only_low_n, + fftempdir = NULL, + replace.zeros = replace_zeros, + batch = batch, + order = order, + qc = qc, + ExpDes = experiment + ) + return(x) +} + +ramclustr_csv <- function( + ms, + idmsms, + sr, + st, + cor_method, + maxt, + linkage, + min_module_size, + hmax, + deep_split, + normalize, + metadata_file = NULL, + qc_inj_range, + block_size, + mult, + mzdec, + rt_only_low_n, + replace_zeros, + exp_design = NULL +) { + if (!file.exists(idmsms)) + idmsms <- NULL + + batch <- NULL + order <- NULL + qc <- NULL + + if (!is.null(metadata_file)) { + metadata <- read_metadata(metadata_file) + batch <- metadata$batch + order <- metadata$order + qc <- metadata$qc + } + + experiment <- NULL + + if (!is.null(exp_design)) { + experiment <- load_experiment_definition(exp_design) + } + + x <- RAMClustR::ramclustR( + ms = ms, + idmsms = idmsms, + st = st, + maxt = maxt, + sr = sr, + deepSplit = deep_split, + blocksize = block_size, + mult = mult, + hmax = hmax, + mspout = FALSE, + qc.inj.range = qc_inj_range, + normalize = normalize, + minModuleSize = min_module_size, + linkage = linkage, + mzdec = mzdec, + cor.method = cor_method, + rt.only.low.n = rt_only_low_n, + fftempdir = NULL, + replace.zeros = replace_zeros, + batch = batch, + order = order, + qc = qc, + ExpDes = experiment + ) + return(x) +} diff -r 000000000000 -r 36104baf75da test-data/gc-ramclustr-define-experiment.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/gc-ramclustr-define-experiment.csv Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,38 @@ +parameter,Value,Description +,, +Experimental Design,, +Experiment,experiment_gc,"Experiment name, no spaces." +Species,mus musculus,Genus species from which samples are derived. +Sample,serum,"Type of sample (e.g., serum, leaf)." +Contributer,recetox,Your or your PI's name. +platform,GC-MS,Either GC-MS or LC-MS. +,, +GC-MS,, +chrominst,ISQ 7000,Model of LC/GC instrument. +msinst,ISQ7K-VPI,Model of MS instrument. +column,These columns enable analysis of ppm levels of amines without column priming,Column description. +InletTemp,33,Temperature of inlet. +TransferTemp,23,Temperature of GC to MS transfer line. +mstype,QTOF,"Type of mass spectrometer (one of QQQ, TOF, QTOF, Orbi, Q)." +msmode,positive,Positive or negative ion mode. +ionization,AP,"Ionization (EI, AP, or CI)." +msscanrange,100,Scan range used for acquisition. +scantime,0.2,Time for each full scan spectrum (e.g. 0.2 seconds). +deriv,TMS,"Derivitization (TMS, TBDMS, or None)." +MSlevs,1.0,Number of levels of energy acquired - 1 typically. +,, +LC-MS,, +chrominst,fill,Model of LC/GC instrument. +msinst,fill,Model of MS instrument. +column,fill,Column description. +solvA,fill,Solvent A composition. +solvB,fill,Solvent B composition. +CE1,fill,Collision energy of acquisition of MS data. +CE2,fill,Collision energy of acquisition for MSe/idMSMS data (when applicable). +mstype,fill,"Type of mass spectrometer (one of QQQ, TOF, QTOF, Orbi, Q)." +msmode,fill,Positive or negative ion mode. +ionization,fill,"Ionization (EI, AP, or CI)." +colgas,fill,Gas used for collisional dissociation. +msscanrange,fill,Scan range used for acquisition. +conevol,fill,Cone voltage used for acquisition. +MSlevs,fill,Number of levels of energy acquired - 1 typically. diff -r 000000000000 -r 36104baf75da test-data/lc-ramclustr-define-experiment.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lc-ramclustr-define-experiment.csv Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,38 @@ +parameter,Value,Description +,, +Experimental Design,, +Experiment,experiment_lc,"Experiment name, no spaces." +Species,mus musculus,Genus species from which samples are derived. +Sample,serum,"Type of sample (e.g., serum, leaf)." +Contributer,recetox,Your or your PI's name. +platform,LC-MS,Either GC-MS or LC-MS. +,, +GC-MS,, +chrominst,fill,Model of LC/GC instrument. +msinst,fill,Model of MS instrument. +column,fill,Column description. +InletTemp,fill,Temperature of inlet. +TransferTemp,fill,Temperature of GC to MS transfer line. +mstype,fill,"Type of mass spectrometer (one of QQQ, TOF, QTOF, Orbi, Q)." +msmode,fill,Positive or negative ion mode. +ionization,fill,"Ionization (EI, AP, or CI)." +msscanrange,fill,Scan range used for acquisition. +scantime,fill,Time for each full scan spectrum (e.g. 0.2 seconds). +deriv,fill,"Derivitization (TMS, TBDMS, or None)." +MSlevs,fill,Number of levels of energy acquired - 1 typically. +,, +LC-MS,, +chrominst,UltiMateX 3000 BioRS System,Model of LC/GC instrument. +msinst,FSN04-10000,Model of MS instrument. +column,These columns enable analysis of ppm levels of amines without column priming,Column description. +solvA,H20,Solvent A composition. +solvB,CO2,Solvent B composition. +CE1,50,Collision energy of acquisition of MS data. +CE2,100,Collision energy of acquisition for MSe/idMSMS data (when applicable). +mstype,Q,"Type of mass spectrometer (one of QQQ, TOF, QTOF, Orbi, Q)." +msmode,negative,Positive or negative ion mode. +ionization,ESI,"Ionization (EI, AP, or CI)." +colgas,He,Gas used for collisional dissociation. +msscanrange,1000,Scan range used for acquisition. +conevol,12,Cone voltage used for acquisition. +MSlevs,1.0,Number of levels of energy acquired - 1 typically. diff -r 000000000000 -r 36104baf75da test-data/test1_fill_xcms_1.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test1_fill_xcms_1.msp Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,1991 @@ +NAME:C001 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:38.74 +Num Peaks:57 +216.9205 32607700 +256.8215 31377637 +175.0641 26780143 +206.9034 26130980 +254.8252 23747536 +198.8647 21688594 +196.8658 21390430 +372.7383 19374863 +258.8237 15532799 +382.8218 12815572 +488.6825 12267966 +392.7685 10913351 +316.7777 10734168 +440.7322 10603010 +138.9121 10186226 +312.7841 10051801 +434.7287 9943329 +266.8652 9805546 +370.7418 9765463 +450.7016 8762673 +324.9549 8619910 +428.7834 8554675 +384.8177 8311500 +442.7401 8271752 +200.8848 7742528 +492.744 7662344 +494.8953 7188793 +546.6093 7177067 +498.8794 6811405 +500.8484 6520691 +322.8157 6317648 +350.9875 6150799 +550.6949 6104789 +426.7772 5431633 +566.5977 5171811 +510.763 4989757 +486.7743 4886062 +460.7076 4528973 +484.7242 4273989 +518.7415 4243468 +334.849 4178412 +413.2664 3965867 +436.8161 3705247 +502.7832 3567833 +342.8093 3285552 +366.8281 3253770 +306.9914 3169316 +268.8537 3090354 +800.4451 2792137 +186.1095 2675456 +234.0134 2550129 +462.7862 2123666 +349.9455 2050695 +612.6927 2005587 +676.6436 1982714 +351.941 1965882 +148.9337 1008656 + +NAME:C002 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:520.25 +Num Peaks:35 +525.375 1073323842 +310.1623 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diff -r 000000000000 -r 36104baf75da test-data/test1_xcmsObj_1.rdata.xcms.fillpeaks Binary file test-data/test1_xcmsObj_1.rdata.xcms.fillpeaks has changed diff -r 000000000000 -r 36104baf75da test-data/test2_fill_xcms_2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2_fill_xcms_2.msp Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,11378 @@ +NAME:C001 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:36.79 +Num Peaks:96 +216.9231 23812075 +264.853 15633213 +90.9768 9937629 +332.8403 6700746 +334.8374 6244676 +390.799 5989314 +458.7867 5380038 +578.698 4329004 +520.7398 4155104 +752.572 3475955 +586.7298 3473848 +462.7808 3325264 +742.5445 3292214 +518.7427 3078744 +149.9931 3023780 +694.6141 2816970 +574.7039 2812261 +684.5851 2804751 +628.6241 2771595 +792.4708 2747070 +744.5417 2723035 +790.4735 2559104 +750.5749 2551725 +754.5691 2517690 +692.6169 2308865 +682.5881 2302495 +516.7004 2288712 +740.5475 2194363 +584.7325 2155658 +686.5823 2152071 +704.6429 2046793 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diff -r 000000000000 -r 36104baf75da test-data/test2_xcmsObj_2.rdata.xcms.fillpeaks Binary file test-data/test2_xcmsObj_2.rdata.xcms.fillpeaks has changed diff -r 000000000000 -r 36104baf75da test-data/test3_csv_test-input_1_2.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test3_csv_test-input_1_2.csv Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,4 @@ 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Peaks:7 +463.145568847656 162038 +593.156372070312 58861 +430.887084960938 49274 +453.965087890625 36928 +436.341064453125 31148 +595.154052734375 28289 +417.375946044922 17005 + +NAME:C15 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:84.07 +Num Peaks:7 +120.587036132812 613913 +136.655395507812 421655 +145.905563354492 277238 +156.139678955078 223228 +167.501968383789 177538 +742.193054199219 42273 +432.884124755859 40010 + +NAME:C16 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:59.02 +Num Peaks:6 +420.317749023438 34434 +587.398254394531 15861 +675.74951171875 11400 +833.238525390625 10189 +505.085693359375 8316 +917.472229003906 7875 + +NAME:C17 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:82.92 +Num Peaks:5 +128.228332519531 430253 +180.131500244141 193476 +248.229713439941 63115 +511.470672607422 18502 +516.242248535156 14020 + +NAME:C18 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:74.47 +Num Peaks:5 +402.194549560547 27974 +417.786468505859 12908 +687.198364257812 9851 +625.235534667969 5676 +430.086853027344 3396 + +NAME:C19 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:87.24 +Num Peaks:4 +464.142517089844 150272 +626.232360839844 33874 +759.220581054688 9214 +566.138305664062 5506 + +NAME:C20 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:89.73 +Num Peaks:4 +616.898010253906 162997 +700.2734375 40831 +587.022033691406 36848 +449.113311767578 33160 + +NAME:C21 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:90.44 +Num Peaks:4 +462.145843505859 529069 +433.177734375 509139 +759.291687011719 131728 +661.706604003906 40178 + +NAME:C22 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:79.66 +Num Peaks:3 +209.655685424805 13679 +564.2421875 5038 +402.435363769531 3435 + diff -r 000000000000 -r 36104baf75da test-data/test4_sample_metadata_csv_2.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test4_sample_metadata_csv_2.csv Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,4 @@ +sample_name,class,sampleType,injectionOrder,batch +dataset_10908,sample,sample,1,1 +dataset_10909,sample,sample,2,1 +dataset_10910,sample,sample,3,1 diff -r 000000000000 -r 36104baf75da test-data/test4_spec_abundance_csv_2.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test4_spec_abundance_csv_2.csv Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,4 @@ +"","C01","C02","C03","C04","C05","C06","C07","C08","C09","C10","C11","C12","C13","C14","C15","C16","C17","C18","C19","C20","C21","C22","C23","C24","C25","C26","C27","C28","C29","C30","C31","C32","C33","C34","C35","C36","C37","C38" +"dataset_10908",15486747.5366514,705676.707142857,29822.3430533531,224421.528087479,240472.056093119,83802.7176826829,53891.3450571771,46940.0774103402,22283.2365363616,398852.491270866,16487.928248967,1983470.1118411,11998.5253787137,55783.8355817233,185478.847522515,315657.07173388,39349.4112699936,21728.8824232737,32441.4747147792,119901.384914687,461198.718995128,19834.4473795901,43602.3586534436,31889.6464337142,68360.3997127846,21854.49991187,1073398.26666055,156861.055191184,493341.849474475,16176.4044227296,10125.6569474277,37890.4782477985,29454.7192721113,66717.3172710142,4822.46628554095,24485.0599767888,21288.8896720112,103775.906887161 +"dataset_10909",15486747.5366514,705676.707142857,29822.3430533531,224421.528087479,240472.056093119,83802.7176826829,53891.3450571771,46940.0774103402,22283.2365363616,398852.491270866,16487.928248967,1983470.1118411,11998.5253787137,55783.8355817233,185478.847522515,315657.07173388,39349.4112699936,21728.8824232737,32441.4747147792,119901.384914687,461198.718995128,19834.4473795901,43602.3586534436,31889.6464337142,68360.3997127846,21854.49991187,1073398.26666055,156861.055191184,493341.849474475,16176.4044227296,10125.6569474277,37890.4782477985,29454.7192721113,66717.3172710142,4822.46628554095,24485.0599767888,21288.8896720112,103775.906887161 +"dataset_10910",15486747.5366514,705676.707142857,29822.3430533531,224421.528087479,240472.056093119,83802.7176826829,53891.3450571771,46940.0774103402,22283.2365363616,398852.491270866,16487.928248967,1983470.1118411,11998.5253787137,55783.8355817233,185478.847522515,315657.07173388,39349.4112699936,21728.8824232737,32441.4747147792,119901.384914687,461198.718995128,19834.4473795901,43602.3586534436,31889.6464337142,68360.3997127846,21854.49991187,1073398.26666055,156861.055191184,493341.849474475,16176.4044227296,10125.6569474277,37890.4782477985,29454.7192721113,66717.3172710142,4822.46628554095,24485.0599767888,21288.8896720112,103775.906887161 diff -r 000000000000 -r 36104baf75da test-data/test4_spectra_csv_2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test4_spectra_csv_2.msp Tue Mar 22 16:09:16 2022 +0000 @@ -0,0 +1,430 @@ +NAME:C01 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:88.6 +Num Peaks:14 +477.197784423828 18001838 +536.1640625 804471 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