From a156eff35f0bfc59b08e1931a3a1a6d038157dd3 Mon Sep 17 00:00:00 2001 From: Zargham Ahmad Date: Thu, 11 Apr 2024 11:01:32 +0200 Subject: [PATCH 1/3] updated ramclustr tool --- tools/ramclustr/macros.xml | 43 ++++++++++++++++ tools/ramclustr/ramclustr.xml | 58 +++++++++++++++++++++- tools/ramclustr/test-data/test6.fillpeaks | Bin 0 -> 181545 bytes tools/ramclustr/test-data/test6_out.msp | 53 ++++++++++++++++++++ 4 files changed, 153 insertions(+), 1 deletion(-) create mode 100644 tools/ramclustr/test-data/test6.fillpeaks create mode 100644 tools/ramclustr/test-data/test6_out.msp diff --git a/tools/ramclustr/macros.xml b/tools/ramclustr/macros.xml index 94a3814c..cb02a4b2 100644 --- a/tools/ramclustr/macros.xml +++ b/tools/ramclustr/macros.xml @@ -184,9 +184,49 @@ help="NA, NaN, and Inf values are replaced with zero, and zero values are sometimes returned from peak peaking. When TRUE, zero values will be replaced with a small amount of noise, with noise level set based on the detected signal intensities for that feature."/> + + +
+ + + + + + + + + + + + + + + + + + + +
@@ -197,6 +237,9 @@ msp_output_details['merge_msp'] + + extras['quality_control'] or filtering['feature_filter_cv']['filter_cv'] + diff --git a/tools/ramclustr/ramclustr.xml b/tools/ramclustr/ramclustr.xml index ea4caaf1..e01aba3f 100644 --- a/tools/ramclustr/ramclustr.xml +++ b/tools/ramclustr/ramclustr.xml @@ -1,4 +1,4 @@ - + A feature clustering algorithm for non-targeted mass spectrometric metabolomics data. macros.xml @@ -72,6 +72,16 @@ ramclustObj = RAMClustR::rc.feature.replace.na(ramclustObj = ramclustObj) #end if + #if $filtering.feature_filter_blanks.filter_blanks == "TRUE": + ramclustObj = RAMClustR::rc.feature.filter.blanks( + ramclustObj = ramclustObj, + qc.tag = "${filtering.feature_filter_blanks.qc_tag}", + blank.tag = "${filtering.feature_filter_blanks.blank_tag}", + sn = $filtering.feature_filter_blanks.sn, + remove.blanks = $filtering.feature_filter_blanks.remove_blanks + ) + #end if + #if $normalisation.normalisation_method.normalize != "none": ramclustObj = apply_normalisation( ramclustr_obj = ramclustObj, @@ -89,6 +99,14 @@ ) #end if + #if $filtering.feature_filter_cv.filter_cv == "TRUE": + ramclustObj = RAMClustR::rc.feature.filter.cv( + ramclustObj = ramclustObj, + qc.tag = "${filtering.feature_filter_cv.qc_tag}", + max.cv = $filtering.feature_filter_cv.max_cv + ) + #end if + ramclustObj = RAMClustR::rc.ramclustr( ramclustObj = ramclustObj, st = $filetype.required.st, @@ -104,6 +122,10 @@ rt.only.low.n = $extras.rt_only_low_n, fftempdir = NULL, ) + + #if $extras.quality_control == "TRUE": + ramclustObj = RAMClustR::rc.qc(ramclustObj = ramclustObj) + #end if store_output( ramclustr_obj = ramclustObj, @@ -235,6 +257,40 @@ + +
+ +
+ +
+
+
+ +
+
+ +
+
+
+ + +
+
+ +
+
+ + + + + + + + + + + +
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zgPSnU!}8YA%e?{i;HY8al}I&nd&A(RY_e8e6tGlQSc16W>LP(2G7-oL4l;y<1aHds z8Xxu7^y#eX9oF@RRiq*dQ*j=4cvsiYEzTcN%`py+^~SO!hY9xL!U{Mnj^IyKwJH=g z_iC;%95Zm(ON->WMOwGInPoYLl(8zkXoq)GEyKI;LN1H=?WgM_${OprUhvn06Rd*K z74}xSL=D*w^q+34|0P9ciXuI^ zQ@#J>>rb*@+Zz%kwu`M%)nN+6zbZf%SE!a+OJrOu-0w1*HvY3ZYNgf{ijb5%uEm3M zIZ+9(B{*m~(&e=n+xEq3{HOhB$=dTmzX0Zw1I&}!(92C+pW=R*tzpP%y|`iP#28{0 zqep)26gTDfu`F)G*-yo9)dGqqW8W3}eRpDsXr(DJ0cig}{iX6OI%ZTaiiPN^hVC#pZ(vBFhyR{H;tb|ij zJti2rvPgS%_#8otoi!_PcwaFjoT#V(CqOfZAiVF>0*i;mzVPDeTQ)H7+R8|{C5U7^ zWcV(-tU`{p>|5%bd8yYmBw`5c)*DkcT6t_WXp?*(Gfe!9Q=x(494hJtenLTVo+EY)=^>GWR#k{8IMdu1t6Rg{-*luV@ujX{#xW|Fuzv%0-oMCJ)zRU)`;FMo2FQG~CKu@s NWKU$;&pk@t{TnP5O2GgC literal 0 HcmV?d00001 diff --git a/tools/ramclustr/test-data/test6_out.msp b/tools/ramclustr/test-data/test6_out.msp new file mode 100644 index 00000000..e6aae8e5 --- /dev/null +++ b/tools/ramclustr/test-data/test6_out.msp @@ -0,0 +1,53 @@ +NAME:C1 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:54.89 +Num Peaks:10 +135.0295 9979069 +179.056 5594441 +195.0506 2625643 +165.0401 1960745 +187.0372 1743661 +148.0279 995311 +146.0145 950514 +219.0448 540250 +189.0327 411265 +180.0589 227648 + +NAME:C2 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:63.74 +Num Peaks:8 +191.0193 28601409 +111.0086 2371386 +129.0192 2125989 +192.0223 1724583 +85.0294 991832 +87.0087 956947 +359.0473 811419 +101.0241 397166 + +NAME:C3 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:59.06 +Num Peaks:7 +149.0451 7763606 +151.0067 3434565 +166.0174 822559 +75.0087 771138 +177.0401 707232 +209.066 258300 +178.0633 166079 + +NAME:C4 +IONMODE:Negative +SPECTRUMTYPE:Centroid +RETENTIONTIME:50.66 +Num Peaks:4 +96.9692 6132644 +102.9565 1867855 +176.8926 120442 +184.8312 80882 + From 6eba089d00dbf14bca13403425c22e59bc334d99 Mon Sep 17 00:00:00 2001 From: Zargham Ahmad Date: Thu, 11 Apr 2024 12:13:52 +0200 Subject: [PATCH 2/3] switched to select from boolean --- tools/ramclustr/macros.xml | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/tools/ramclustr/macros.xml b/tools/ramclustr/macros.xml index cb02a4b2..1d68d514 100644 --- a/tools/ramclustr/macros.xml +++ b/tools/ramclustr/macros.xml @@ -194,8 +194,11 @@
- + + + + - + by total extracted ion signal. It is recommended to first run 'Filter blanks' to remove non-sample derived signal"> + + + - extras['quality_control'] or filtering['feature_filter_cv']['filter_cv'] + extras['quality_control'] or filtering['feature_filter_cv']['filter_cv'] == "TRUE" From db6c00547f65dddbb37559d22301085379f642b5 Mon Sep 17 00:00:00 2001 From: Zargham Ahmad <46793118+zargham-ahmad@users.noreply.github.com> Date: Tue, 16 Apr 2024 15:48:48 +0200 Subject: [PATCH 3/3] bump galaxy version --- tools/ramclustr/ramclustr.xml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/ramclustr/ramclustr.xml b/tools/ramclustr/ramclustr.xml index b5a6e71f..e08e409e 100644 --- a/tools/ramclustr/ramclustr.xml +++ b/tools/ramclustr/ramclustr.xml @@ -1,4 +1,4 @@ - + A feature clustering algorithm for non-targeted mass spectrometric metabolomics data. macros.xml