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dinosaur's Issues

Active?

Hi guys:
Are you still active with this project?
REgards

IntensitySum

Is the intensity sum a simple sim (i.e. will vary depending upon MS1 frequency), or is it an area under the curve statistic based on a fitted curve? I scanned the paper but could not tell.

Thanks,

Andrew

TIMS-TOF spectra

Hej, we have a new MS instrument and it is a TIMS-TOF. So the mzML files look a bit different from our normal QE data (in DDA mode at least), since multiple MS2 scans need combining and summing and whatnot. To create mzML files, we take msconvert and pass some extra flags: --combineIonMobilitySpectra --filter "scanSumming precursorTol=0.02 scanTimeTol=10 ionMobilityTol=0.1"

Now the output of this doesnt work with dinosaur (v.1.2.0 from bioconda), it crashes:

Dinosaur 1.2.0    built:${maven.build.timestamp}
  mzML file: 20200716_HeLa_iRT_QC_100min_1ul_r1_Slot2-2_20-07-18_2102.mzML
    out dir: null
   out name: dinosaur

.                              .
[Error parsing spectrum '0'
Exception in thread "main" se.lth.immun.mzml.ghost.GhostException: Unknown or unsupported datatype in spectrum: Unknown()
        at se.lth.immun.mzml.ghost.GhostSpectrum.readBinaryArray(GhostSpectrum.scala:169)
        at se.lth.immun.mzml.ghost.GhostSpectrum$$anonfun$fromSpectrum$1.apply(GhostSpectrum.scala:34)
        at se.lth.immun.mzml.ghost.GhostSpectrum$$anonfun$fromSpectrum$1.apply(GhostSpectrum.scala:33)
        at scala.collection.mutable.ResizableArray$class.foreach(ResizableArray.scala:59)
        at scala.collection.mutable.ArrayBuffer.foreach(ArrayBuffer.scala:47)
        at se.lth.immun.mzml.ghost.GhostSpectrum$.fromSpectrum(GhostSpectrum.scala:33)
        at se.lth.immun.MzMLReader.handleSpectrum(MzMLReader.scala:95)
        at se.lth.immun.MzMLReader$$anonfun$4.apply(MzMLReader.scala:40)
        at se.lth.immun.MzMLReader$$anonfun$4.apply(MzMLReader.scala:40)
        at se.lth.immun.mzml.SpectrumList$.fromFile(SpectrumList.scala:26)
        at se.lth.immun.mzml.Run$.fromFile(Run.scala:34)
        at se.lth.immun.mzml.MzML$.fromFile(MzML.scala:181)
        at se.lth.immun.MzMLReader.read(MzMLReader.scala:67)
        at se.lth.immun.FeatureFinder.analyzeMzML(FeatureFinder.scala:81)
        at se.lth.immun.Dinosaur$.main(Dinosaur.scala:61)
        at se.lth.immun.Dinosaur.main(Dinosaur.scala)

I wondered if it could be a future functionality. I'd be happy to supply mzML if needed. :)

Maven error when compiled as dependency within Quandenser

I am trying to compile Quandenser which pulls Dinosaur as a dependency. I get an error:

[INFO] Scanning for projects...
[INFO]
[INFO] ------------------------------------------------------------------------
[INFO] Building Dinosaur 1.1.3
[INFO] ------------------------------------------------------------------------
Downloading: https://repo.maven.apache.org/maven2/net/alchim31/maven/maven-scala-plugin/2.15.2/maven-scala-plugin-2.15.2.pom
[WARNING] The POM for net.alchim31.maven:maven-scala-plugin:jar:2.15.2 is missing, no dependency information available
[INFO] ------------------------------------------------------------------------
[INFO] BUILD FAILURE
[INFO] ------------------------------------------------------------------------
[INFO] Total time: 1.764s
[INFO] Finished at: Wed Nov 20 15:11:37 GMT 2019
[INFO] Final Memory: 22M/1963M
[INFO] ------------------------------------------------------------------------
[ERROR] Plugin net.alchim31.maven:maven-scala-plugin:2.15.2 or one of its dependencies could not be resolved: Failed to read artifact descriptor for net.alchim31.maven:maven-scala-plugin:jar:2.15.2: Could not find artifact net.alchim31.maven:maven-scala-plugin:pom:2.15.2 in central (https://repo.maven.apache.org/maven2) -> [Help 1]
[ERROR]
[ERROR] To see the full stack trace of the errors, re-run Maven with the -e switch.
[ERROR] Re-run Maven using the -X switch to enable full debug logging.
[ERROR]
[ERROR] For more information about the errors and possible solutions, please read the following articles:
[ERROR] [Help 1] http://cwiki.apache.org/confluence/display/MAVEN/PluginResolutionException

It might be the same issue as #10, but difficult to tell. This appears to be because scala-tools.org does not exist any more. When I changed the following lines...

        <groupId>org.scala-tools</groupId>
        <artifactId>maven-scala-plugin</artifactId>
        <version>2.15.2</version>
        <executions>
          <execution>
            <goals>
              <goal>compile</goal>
              <goal>testCompile</goal>
            </goals>
          </execution>
        </executions>
        <configuration>
          <scalaVersion>${scala.version}</scalaVersion>
        </configuration>
      </plugin>

such that groupId became net.alchim31.maven as per https://davidb.github.io/scala-maven-plugin/usage.html, it still fails as the specific version (2.15.2) is not found there.

Should I use a newer version, or do you know of a better alternative repository?

Thanks,

Andrew

heavy isotope labelled peptide feature detection

Hi Johan,
I'm working with peptide samples metabolically labelled with heavy hydrogen. Dinosaur is doing a good job of detecting peptide features in these samples but is commonly dropping the first isotope in the series out of the detected feature envelope or splitting the feature into two at the third isotope. I have tried altering the deisocorr, deisovalleyfactor, averaginecorr, averagineexplained parameters and these alter the feature borders but not the problematic behaviour. I theorise it's related to inappropriate selection of the monoisotopic peak. I've attached an example.

I have the project source but would value your advice before digging in.

example

Error in Maven install

I tryed to install dinosaur but failed at compiling scala

Microsoft Windows [Version 10.0.17134.829]
(c) 2018 Microsoft Corporation. Alle Rechte vorbehalten.

C:\Users\ZBS6-Proteomik>mvn -version
Apache Maven 3.6.1 (d66c9c0b3152b2e69ee9bac180bb8fcc8e6af555; 2019-04-04T21:00:29+02:00)
Maven home: C:\Program Files\apache-maven-3.6.1\bin\..
Java version: 12.0.1, vendor: Oracle Corporation, runtime: C:\Program Files\Java\jdk-12.0.1
Default locale: de_DE, platform encoding: Cp1252
OS name: "windows 10", version: "10.0", arch: "amd64", family: "windows"

C:\Users\ZBS6-Proteomik>scala -version
Scala code runner version 2.13.0 -- Copyright 2002-2019, LAMP/EPFL and Lightbend, Inc.

C:\Users\ZBS6-Proteomik>java -version
java version "1.8.0_201"
Java(TM) SE Runtime Environment (build 1.8.0_201-b09)
Java HotSpot(TM) 64-Bit Server VM (build 25.201-b09, mixed mode)

C:\Users\ZBS6-Proteomik\Desktop\dinosaur-master>mvn install -e
[INFO] Error stacktraces are turned on.
[INFO] Scanning for projects...
[INFO]
[INFO] -----------------------< se.lth.immun:Dinosaur >------------------------
[INFO] Building Dinosaur 1.1.4
[INFO] --------------------------------[ jar ]---------------------------------
[WARNING] The POM for se.lth.immun:Xml:jar:1.0.0 is missing, no dependency information available
[INFO]
[INFO] --- maven-resources-plugin:2.6:resources (default-resources) @ Dinosaur ---
[INFO] Using 'UTF-8' encoding to copy filtered resources.
[INFO] Copying 2 resources
[INFO]
[INFO] --- maven-compiler-plugin:2.3.2:compile (default-compile) @ Dinosaur ---
[INFO] Nothing to compile - all classes are up to date
[INFO]
[INFO] --- maven-scala-plugin:2.15.2:compile (default) @ Dinosaur ---
[INFO] Checking for multiple versions of scala
[WARNING] Missing POM for se.lth.immun:Xml:jar:1.0.0
[WARNING]  Expected all dependencies to require Scala version: 2.10.6
[WARNING]  se.lth.immun:Dinosaur:1.1.4 requires scala version: 2.10.6
[WARNING]  org.scalatest:scalatest_2.10:2.0 requires scala version: 2.10.0
[WARNING] Multiple versions of scala libraries detected!
[INFO] includes = [**/*.java,**/*.scala,]
[INFO] excludes = []
[INFO] C:\Users\ZBS6-Proteomik\Desktop\dinosaur-master\src\main\scala:-1: info: compiling
[INFO] Compiling 35 source files to C:\Users\ZBS6-Proteomik\Desktop\dinosaur-master\target\classes at 1561116125000
[ERROR] error: error while loading package, Missing dependency 'object java.lang.Object in compiler mirror', required by C:\Users\ZBS6-Proteomik\.m2\repository\org\scala-lang\scala-library\2.10.6\scala-library-2.10.6.jar(scala/package.class)
[ERROR] error: error while loading package, Missing dependency 'object java.lang.Object in compiler mirror', required by C:\Users\ZBS6-Proteomik\.m2\repository\org\scala-lang\scala-library\2.10.6\scala-library-2.10.6.jar(scala/runtime/package.class)
[ERROR] error: scala.reflect.internal.MissingRequirementError: object java.lang.Object in compiler mirror not found.
[ERROR]         at scala.reflect.internal.MissingRequirementError$.signal(MissingRequirementError.scala:16)
[ERROR]         at scala.reflect.internal.MissingRequirementError$.notFound(MissingRequirementError.scala:17)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getModuleOrClass(Mirrors.scala:48)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getModuleOrClass(Mirrors.scala:40)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getModuleOrClass(Mirrors.scala:40)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getModuleOrClass(Mirrors.scala:61)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getClassByName(Mirrors.scala:99)
[INFO]  at scala.reflect.internal.Mirrors$RootsBase.getRequiredClass(Mirrors.scala:102)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.ObjectClass$lzycompute(Definitions.scala:264)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.ObjectClass(Definitions.scala:264)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.AnyRefClass$lzycompute(Definitions.scala:263)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.AnyRefClass(Definitions.scala:263)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.specialPolyClass(Definitions.scala:1120)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.RepeatedParamClass$lzycompute(Definitions.scala:407)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.RepeatedParamClass(Definitions.scala:407)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.syntheticCoreClasses$lzycompute(Definitions.scala:1154)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.syntheticCoreClasses(Definitions.scala:1152)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.symbolsNotPresentInBytecode$lzycompute(Definitions.scala:1196)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.symbolsNotPresentInBytecode(Definitions.scala:1196)
[INFO]  at scala.reflect.internal.Definitions$DefinitionsClass.init(Definitions.scala:1261)
[INFO]  at scala.tools.nsc.Global$Run.<init>(Global.scala:1290)
[INFO]  at scala.tools.nsc.Driver.doCompile(Driver.scala:32)
[INFO]  at scala.tools.nsc.Main$.doCompile(Main.scala:79)
[INFO]  at scala.tools.nsc.Driver.process(Driver.scala:54)
[INFO]  at scala.tools.nsc.Driver.main(Driver.scala:67)
[INFO]  at scala.tools.nsc.Main.main(Main.scala)
[INFO]  at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
[INFO]  at java.base/jdk.internal.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
[INFO]  at java.base/jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
[INFO]  at java.base/java.lang.reflect.Method.invoke(Method.java:567)
[INFO]  at org_scala_tools_maven_executions.MainHelper.runMain(MainHelper.java:161)
[INFO]  at org_scala_tools_maven_executions.MainWithArgsInFile.main(MainWithArgsInFile.java:26)
[INFO]
[INFO] ------------------------------------------------------------------------
[INFO] BUILD FAILURE
[INFO] ------------------------------------------------------------------------
[INFO] Total time:  7.411 s
[INFO] Finished at: 2019-06-21T13:22:07+02:00
[INFO] ------------------------------------------------------------------------
[ERROR] Failed to execute goal org.scala-tools:maven-scala-plugin:2.15.2:compile (default) on project Dinosaur: wrap: org.apache.commons.exec.ExecuteException: Process exited with an error: 1(Exit value: 1) -> [Help 1]
org.apache.maven.lifecycle.LifecycleExecutionException: Failed to execute goal org.scala-tools:maven-scala-plugin:2.15.2:compile (default) on project Dinosaur: wrap: org.apache.commons.exec.ExecuteException: Process exited with an error: 1(Exit value: 1)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:215)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:156)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:148)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:117)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:81)
    at org.apache.maven.lifecycle.internal.builder.singlethreaded.SingleThreadedBuilder.build (SingleThreadedBuilder.java:56)
    at org.apache.maven.lifecycle.internal.LifecycleStarter.execute (LifecycleStarter.java:128)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:305)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:192)
    at org.apache.maven.DefaultMaven.execute (DefaultMaven.java:105)
    at org.apache.maven.cli.MavenCli.execute (MavenCli.java:956)
    at org.apache.maven.cli.MavenCli.doMain (MavenCli.java:288)
    at org.apache.maven.cli.MavenCli.main (MavenCli.java:192)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke0 (Native Method)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke (NativeMethodAccessorImpl.java:62)
    at jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke (DelegatingMethodAccessorImpl.java:43)
    at java.lang.reflect.Method.invoke (Method.java:567)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launchEnhanced (Launcher.java:282)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launch (Launcher.java:225)
    at org.codehaus.plexus.classworlds.launcher.Launcher.mainWithExitCode (Launcher.java:406)
    at org.codehaus.plexus.classworlds.launcher.Launcher.main (Launcher.java:347)
Caused by: org.apache.maven.plugin.MojoExecutionException: wrap: org.apache.commons.exec.ExecuteException: Process exited with an error: 1(Exit value: 1)
    at org_scala_tools_maven.ScalaMojoSupport.execute (ScalaMojoSupport.java:350)
    at org.apache.maven.plugin.DefaultBuildPluginManager.executeMojo (DefaultBuildPluginManager.java:137)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:210)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:156)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:148)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:117)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:81)
    at org.apache.maven.lifecycle.internal.builder.singlethreaded.SingleThreadedBuilder.build (SingleThreadedBuilder.java:56)
    at org.apache.maven.lifecycle.internal.LifecycleStarter.execute (LifecycleStarter.java:128)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:305)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:192)
    at org.apache.maven.DefaultMaven.execute (DefaultMaven.java:105)
    at org.apache.maven.cli.MavenCli.execute (MavenCli.java:956)
    at org.apache.maven.cli.MavenCli.doMain (MavenCli.java:288)
    at org.apache.maven.cli.MavenCli.main (MavenCli.java:192)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke0 (Native Method)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke (NativeMethodAccessorImpl.java:62)
    at jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke (DelegatingMethodAccessorImpl.java:43)
    at java.lang.reflect.Method.invoke (Method.java:567)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launchEnhanced (Launcher.java:282)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launch (Launcher.java:225)
    at org.codehaus.plexus.classworlds.launcher.Launcher.mainWithExitCode (Launcher.java:406)
    at org.codehaus.plexus.classworlds.launcher.Launcher.main (Launcher.java:347)
Caused by: org.apache.commons.exec.ExecuteException: Process exited with an error: 1(Exit value: 1)
    at org.apache.commons.exec.DefaultExecutor.executeInternal (DefaultExecutor.java:346)
    at org.apache.commons.exec.DefaultExecutor.execute (DefaultExecutor.java:149)
    at org.apache.commons.exec.DefaultExecutor.execute (DefaultExecutor.java:136)
    at org_scala_tools_maven_executions.JavaMainCallerByFork.run (JavaMainCallerByFork.java:80)
    at org_scala_tools_maven.ScalaCompilerSupport.compile (ScalaCompilerSupport.java:124)
    at org_scala_tools_maven.ScalaCompilerSupport.doExecute (ScalaCompilerSupport.java:80)
    at org_scala_tools_maven.ScalaMojoSupport.execute (ScalaMojoSupport.java:342)
    at org.apache.maven.plugin.DefaultBuildPluginManager.executeMojo (DefaultBuildPluginManager.java:137)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:210)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:156)
    at org.apache.maven.lifecycle.internal.MojoExecutor.execute (MojoExecutor.java:148)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:117)
    at org.apache.maven.lifecycle.internal.LifecycleModuleBuilder.buildProject (LifecycleModuleBuilder.java:81)
    at org.apache.maven.lifecycle.internal.builder.singlethreaded.SingleThreadedBuilder.build (SingleThreadedBuilder.java:56)
    at org.apache.maven.lifecycle.internal.LifecycleStarter.execute (LifecycleStarter.java:128)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:305)
    at org.apache.maven.DefaultMaven.doExecute (DefaultMaven.java:192)
    at org.apache.maven.DefaultMaven.execute (DefaultMaven.java:105)
    at org.apache.maven.cli.MavenCli.execute (MavenCli.java:956)
    at org.apache.maven.cli.MavenCli.doMain (MavenCli.java:288)
    at org.apache.maven.cli.MavenCli.main (MavenCli.java:192)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke0 (Native Method)
    at jdk.internal.reflect.NativeMethodAccessorImpl.invoke (NativeMethodAccessorImpl.java:62)
    at jdk.internal.reflect.DelegatingMethodAccessorImpl.invoke (DelegatingMethodAccessorImpl.java:43)
    at java.lang.reflect.Method.invoke (Method.java:567)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launchEnhanced (Launcher.java:282)
    at org.codehaus.plexus.classworlds.launcher.Launcher.launch (Launcher.java:225)
    at org.codehaus.plexus.classworlds.launcher.Launcher.mainWithExitCode (Launcher.java:406)
    at org.codehaus.plexus.classworlds.launcher.Launcher.main (Launcher.java:347)
[ERROR]
[ERROR] Re-run Maven using the -X switch to enable full debug logging.
[ERROR]
[ERROR] For more information about the errors and possible solutions, please read the following articles:
[ERROR] [Help 1] http://cwiki.apache.org/confluence/display/MAVEN/MojoExecutionException

hope you can help me

Match between runs

Hello,

Is Dinosaur able to match features between samples, or would this need further processing?

Thanks,

Andrew

feature

Hi, thanks for a great piece of software.
I was wondering if there is somewhere an example/documentation of how to use the 'target' mode?
Lorenz

MS2 mapping?

Hi,

Is there a way that dinosaur's results can be mapped to corresponding MS2 spectra?
or at least retain the scan number?

As I see feature-hit-simulation folder that looks like something to do with MS2, I thought that I should ask about that, too.

Thanks,
hee jong

Example of advParams: hillPPM

Thanks for your great contribution to the community. The program worked great for our own data with the default parameters. However, we have the scenario where the peaks are very close (<8ppm).

It's not apparent from your paper or Github how we could set the "hillPPM' parameter. Can you give us an example on how to set the advance params?

Thanks!
Wen Yu

Low performance for Orbitrap Fusion data

Hi guys,
I've processed a lot of data using the dinosaur and it works fine for Elite, QExactive and Velos Orbitrap data. Hovewer, there are an extremely low number of detected peptide features for Orbitrap Fusion data (I've tried multiple data sets from several several studies on ProteomeXChange) using the same (almost default one) dinosaur parameters. Have you noticed such behaviour?

Regards,
Mark

FWHM output

Hej, I have a question about the FWHM column in the output. I have assumed that this represents the width at half max of the fitted curve over intensities over time, and is expressed as retention time in minutes.

However, in about 5-10% (of PSMs) I find negative values for this, and as they are matched to a quality PSM, I was thinking they are probably not garbage. I don't really understand where these come from though, as the rtStart, rtApex and rtEnd values are not strange. Does it mean the peak shape is not nice enough? Or are they to be ignored as garbage and is my matching bad?

E.g. below, the signal runs from roughly 8.22 to 8.32, and yet the fwhm is -0.14 ?

mz      mostAbundantMz  charge  rtStart rtApex  rtEnd   fwhm    nIsotopes       nScans  averagineCorr   mass    massCalib       intensityApex   intensitySum
833.2401261170819       833.2401261170819       1       8.21907965      8.274676372782952       8.316356849999998       -0.14451998631923857    2       10      0.9965303805923792      832.2317843252821       832.2318040239011       2348.932113647461       31465.590187072754

How to change advanced paprameters?

Hello,

Im struggling to change the advanced parameters ( Not a data scientist so some advice would be useful)

Would it be possible to give an example of the command prompt that would change advanced parameters.

Thanks
Ed

DIA data will work?

Hi,

Have you guys tried with DIA data with Dinosaur?

thanks,

hee jong kim

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