R-universe search: hplc

Showing 6 of total 6 results (show query)

ethanbass

chromatographR:Chromatographic Data Analysis Toolset

Tools for high-throughput analysis of HPLC-DAD/UV chromatograms (or similar data). Includes functions for preprocessing, alignment, peak-finding and fitting, peak-table construction, data-visualization, etc. Preprocessing and peak-table construction follow the rough formula laid out in 'alsace' (Wehrens, R., Bloemberg, T.G., and Eilers P.H.C., 2015. <doi:10.1093/bioinformatics/btv299>. Alignment of chromatograms is available using parametric time warping (as implemented in the 'ptw' package) (Wehrens, R., Bloemberg, T.G., and Eilers P.H.C. 2015. <doi:10.1093/bioinformatics/btv299>) or variable penalty dynamic time warping (as implemented in 'VPdtw') (Clifford, D., & Stone, G. 2012. <doi:10.18637/jss.v047.i08>). Peak-finding uses the algorithm by Tom O'Haver <https://terpconnect.umd.edu/~toh/spectrum/PeakFindingandMeasurement.htm>. Peaks are then fitted to a gaussian or exponential-gaussian hybrid peak shape using non-linear least squares (Lan, K. & Jorgenson, J. W. 2001. <doi:10.1016/S0021-9673(01)00594-5>). See the vignette for more details and suggested workflow.

Maintained by Ethan Bass. Last updated 9 days ago.

bioinformatics cheminformatics chromatography gc-fid hplc hplc-dad hplc-pda hplv-uv metabolomics open-data open-science reproducibility reproducible-research

29.5 match 18 stars 6.33 score 8 scripts 1 dependents

ethanbass

chromConverter:Chromatographic File Converter

Reads chromatograms from binary formats into R objects. Currently supports conversion of 'Agilent ChemStation', 'Agilent MassHunter', 'Shimadzu LabSolutions', 'ThermoRaw', and 'Varian Workstation' files as well as various text-based formats. In addition to its internal parsers, chromConverter contains bindings to parsers in external libraries, such as 'Aston' <https://github.com/bovee/aston>, 'Entab' <https://github.com/bovee/entab>, 'rainbow' <https://rainbow-api.readthedocs.io/>, and 'ThermoRawFileParser' <https://github.com/compomics/ThermoRawFileParser>.

Maintained by Ethan Bass. Last updated 10 days ago.

cheminformatics chromatography fair-data gc-fid hplc hplc-dad hplc-uv metabolomics metabolomics-data open-data open-science

26.0 match 33 stars 6.35 score 16 scripts 2 dependents

bioc

LOBSTAHS:Lipid and Oxylipin Biomarker Screening through Adduct Hierarchy Sequences

LOBSTAHS is a multifunction package for screening, annotation, and putative identification of mass spectral features in large, HPLC-MS lipid datasets. In silico data for a wide range of lipids, oxidized lipids, and oxylipins can be generated from user-supplied structural criteria with a database generation function. LOBSTAHS then applies these databases to assign putative compound identities to features in any high-mass accuracy dataset that has been processed using xcms and CAMERA. Users can then apply a series of orthogonal screening criteria based on adduct ion formation patterns, chromatographic retention time, and other properties, to evaluate and assign confidence scores to this list of preliminary assignments. During the screening routine, LOBSTAHS rejects assignments that do not meet the specified criteria, identifies potential isomers and isobars, and assigns a variety of annotation codes to assist the user in evaluating the accuracy of each assignment.

Maintained by Henry Holm. Last updated 5 months ago.

immunooncology massspectrometry metabolomics lipidomics dataimport adduct algae bioconductor hplc-esi-ms lipid mass-spectrometry oxidative-stress-biomarkers oxidized-lipids oxylipins plankton

11.1 match 8 stars 6.56 score 9 scripts

ethanbass

ShinyChromViewer:Shiny Gadget for Interactive Viewing and Exploration of Chromatograms

Shiny Gadget for interactive viewing and exploration of chromatograms.

Maintained by Ethan Bass. Last updated 2 years ago.

chromatography hplc hplc-dad hplc-uv open-data open-science shiny shiny-apps

26.0 match 3 stars 2.18 score

mottensmann

GCalignR:Simple Peak Alignment for Gas-Chromatography Data

Aligns peak based on peak retention times and matches homologous peaks across samples. The underlying alignment procedure comprises three sequential steps. (1) Full alignment of samples by linear transformation of retention times to maximise similarity among homologous peaks (2) Partial alignment of peaks within a user-defined retention time window to cluster homologous peaks (3) Merging rows that are likely representing homologous substances (i.e. no sample shows peaks in both rows and the rows have similar retention time means). The algorithm is described in detail in Ottensmann et al., 2018 <doi:10.1371/journal.pone.0198311>.

Maintained by Meinolf Ottensmann. Last updated 6 months ago.

1.8 match 5 stars 6.39 score 41 scripts

manuelperis

RpeakChrom:Tools for Chromatographic Column Characterization and Modelling Chromatographic Peak

The quantitative measurement and detection of molecules in HPLC should be carried out by an accurate description of chromatographic peaks. In this package non-linear fitting using a modified Gaussian model with a parabolic variance (PVMG) has been implemented to obtain the retention time and height at the peak maximum. This package also includes the traditional Van Deemter approach and two alternatives approaches to characterize chromatographic column.

Maintained by Manuel David Peris Diaz. Last updated 8 years ago.

0.5 match 1.00 score 4 scripts