Man pages for schymane/ReSOLUTION
SOLUTIONS for High ReSOLUTION Mass Spectrometry
| addMissingInChIKeys.CSV | Fill in Missing InChIKeys in CSV files |
| addMsMs | Add MS/MS Scans to Plot |
| addMsMs.oldRMB | Add MS/MS Scans to Plot - Backwards Compatible to Older... |
| addStructToPlot | Add Structure to Plot (outdated) |
| chemistry2expression | Convert Molecular Formulas to Regular Expression for Labels |
| CompToxCSVtoLocalCSVterms | Prepare CompTox Dashboard MetFrag Export CSV files for... |
| CompToxFullCSVtoLocalCSVterms | Prepare CompTox Dashboard Full CSV file for MetFragCL |
| CompToxSDFtoLocalSDFterms | Prepare CompTox Dashboard MetFrag Export SDF files for... |
| CompToxXLStoLocalCSVterms | Prepare CompTox Dashboard MetFrag Export XLS files for... |
| ExplFormulas2AnnoMZ | Convert FormulasOfExplPeaks MetFrag Entry into MS/MS with mz... |
| ExplPeaks2MSMS | Convert ExplPeaks MetFrag Entry into MS/MS with mz and int |
| extractMS1and2.RMBarchive | Extract MS1 and MS2 Peaklists from RMassBank Archive |
| extractMS1.RMBarchive | Extract Raw MS1 Scan from RMassBank Archive |
| fixMzIntColNames | Fix MassBank Column Headers to be more R-friendly |
| getMBPeaksAnnos | Retrieve a Merged Peak List with Annotations from a MassBank... |
| getMBRecordEntry | Get A Specific Entry from MassBank Record |
| getMBRecordInfo | Summarize MassBank Entries in Directory of MassBank Records |
| getMBRecordInfo.MetFragConfig | Extract Info from MassBank records for MetFrag Config files |
| getMBRecordPeakAnnotations | Retrieve Annotations from a MassBank Record |
| getMBRecordPeaks | Get A Peak List from MassBank Record |
| IDfromFilePath | Extract Compound ID from File Path and File Name |
| MBFileToVector | Read a MassBank Record (or any file) into a Vector |
| MetFragConfig | Create MetFrag Configuration Files |
| MetFragConfig.CompToxCSV | Create MetFrag Config Files with LocalCSV and Scoring Terms... |
| MetFragConfig.CompToxExportSDF | Create MetFrag Config Files with LocalSDF and Scoring Terms... |
| MetFragConfig.formula | Create MetFrag Config Files with Molecular Formula Candidate... |
| nontargetWrap | Wrapper Function for Package nontarget |
| plotAdductEICs | Plot EICs from Adduct List |
| plotAnnoSpectrum | Plot Single Annotated MS/MS Spectrum |
| plotEICs | Plot EICs from mz and RT List |
| plotMS | Plot MS1 Spectrum |
| plotSpectra | Plot Multiple Spectra on a Single Plot |
| plotSpectrum | Plot Single MS/MS Spectrum |
| process.sdf.file | Process SDF File to retrieve tags and properties |
| RMB_EIC_prescreen | EIC Prescreening function for RMassBank |
| runMetFrag | Run MetFrag Command Line from config files |
| screen.homol | Screen EICs for Homologue Series |
| screenSuspects | Screen Suspects in Peak List by Mass |
| SpecComp.OrgMassSpecR | Compare Mass Spectra (basic wrapper for OrgMassSpecR... |
| trimAnnotation | Select a Subset of Annotated Peaks for Plotting |
