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InterpretMSSpectrum - Interpreting High Resolution Mass Spectra

High resolution mass spectrometry yields often large data sets of spectra from compounds which are not present in available libraries. These spectra need to be annotated and interpreted. 'InterpretMSSpectrum' provides a set of functions to perform such tasks for Electrospray-Ionization and Atmospheric-Pressure-Chemical-Ionization derived data in positive and negative ionization mode.

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openjdk

5.16 score 3 stars 2 dependents 8 scripts 741 downloads

HiResTEC - Non-Targeted Fluxomics on High-Resolution Mass-Spectrometry Data

Identifying labeled compounds in a 13C-tracer experiment in non-targeted fashion is a cumbersome process. This package facilitates such type of analyses by providing high level quality control plots, deconvoluting and evaluating spectra, and performing a multitude of tests in an automatic fashion. The main idea is to use changing intensity ratios of ion pairs from a peak list, i.e. generated with 'xcms' as candidates and evaluate those against base peak chromatograms and spectra information within the raw measurement data automatically. The functionality is described in Hoffmann et al. (2018) <doi:10.1021/acs.analchem.8b00356>.

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4.48 score 1 dependents 292 downloads

fioRa - Mass-Spectra Prediction Using the FIORA Model

Provides a wrapper for the python module 'FIORA' as well as a 'shiny'-App to facilitate data processing and visualization. 'FIORA' allows to predict Mass-Spectra based on the SMILES code of chemical compounds. It is described in the Nature Communications article by Nowatzky (2025) <doi:10.1038/s41467-025-57422-4>.

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openjdk

4.11 score 2 stars 158 downloads

eCerto - Statistical Tests for the Production of Reference Materials

The production of certified reference materials (CRMs) requires various statistical tests depending on the task and recorded data to ensure that reported values of CRMs are appropriate. Often these tests are performed according to the procedures described in 'ISO GUIDE 35:2017'. The 'eCerto' package contains a 'Shiny' app which provides functionality to load, process, report and backup data recorded during CRM production and facilitates following the recommended procedures. It is described in Lisec et al (2023) <doi:10.1007/s00216-023-05099-3> and can also be accessed online <https://apps.bam.de/shn00/eCerto/> without package installation.

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3.85 score 1 stars 3 scripts 149 downloads

CorMID - Correct Mass Isotopologue Distribution Vectors

In metabolic flux experiments tracer molecules (often glucose containing labelled carbon) are incorporated in compounds measured using mass spectrometry. The mass isotopologue distributions of these compounds needs to be corrected for natural abundance of labelled carbon and other effects, which are specific on the compound and ionization technique applied. This package provides functions to correct such effects in gas chromatography atmospheric pressure chemical ionization mass spectrometry analyses.

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cpp

3.70 score 3 scripts 267 downloads

MetabolomicsBasics - Basic Functions to Investigate Metabolomics Data Matrices

A set of functions to investigate raw data from (metabol)omics experiments intended to be used on a raw data matrix, i.e. following peak picking and signal deconvolution. Functions can be used to normalize data, detect biomarkers and perform sample classification. A detailed description of best practice usage may be found in the publication <doi:10.1007/978-1-4939-7819-9_20>.

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openjdk

3.48 score 3 scripts 254 downloads

CorrectOverloadedPeaks - Correct Overloaded Peaks from GC-APCI-MS Data

Analyzes and modifies metabolomics raw data (generated using Gas Chromatography-Atmospheric Pressure Chemical Ionization-Mass Spectrometry) to correct overloaded signals, i.e. ion intensities exceeding detector saturation leading to a cut-off peak. Data in 'xcmsRaw' format are accepted as input and 'mzXML' files can be processed alternatively. Overloaded signals are detected automatically and modified using an Gaussian or an Isotopic-Ratio approach. Quality control plots are generated and corrected data are stored within the original 'xcmsRaw' or 'mzXML' respectively to allow further processing.

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3.48 score 2 dependents 5 scripts 291 downloads

IsoCor - Analyze Isotope Ratios in a 'Shiny'-App

Analyzing Inductively Coupled Plasma - Mass Spectrometry (ICP-MS) measurement data to evaluate isotope ratios (IRs) is a complex process. The 'IsoCor' package facilitates this process and renders it reproducible by providing a function to run a 'Shiny'-App locally in any web browser. In this App the user can upload data files of various formats, select ion traces, apply peak detection and perform calculation of IRs and delta values. Results are provided as figures and tables and can be exported. The App, therefore, facilitates data processing of ICP-MS experiments to quickly obtain optimal processing parameters compared to traditional 'Excel' worksheet based approaches. A more detailed description can be found in the corresponding article <doi:10.1039/D2JA00208F>. The most recent version of 'IsoCor' can be tested online at <https://apps.bam.de/shn00/IsoCor/>.

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2.70 score 2 scripts 216 downloads