跳到正文
cccskills
免费在 GitHub 公开

bioconductor-msbackendmassbank

Mass spectrometry (MS) data backend supporting import and export of MS/MS library spectra from MassBank record files. Different backends are available that allow handling of data in plain MassBank text file format or allow also to interact directly with MassBank SQL databases. Objects from this package are supposed to be used with the Spectra Bioconductor package. This package thus adds MassBank support to the Spectra package.

中文简介正在准备中。当前显示原文说明。

实测评分 未实测

查看安装方法

包含的文件(1)

  • SKILL.md4.0 KB

SKILL.md(原文)

安装前可以查看交给 AI 代理的指令内容。

MsBackendMassbank

Workflows

Standard Workflow

Mass spectrometry (MS) data backend supporting import and export of MS/MS library spectra from MassBank record files. Different backends are available that allow handling of data in plain MassBank text file format or allow also to interact directly with MassBank SQL databases. Objects from this package are supposed to be used with the Spectra Bioconductor package. This package thus adds MassBank support to the Spectra package.

library(Spectra)
library(MsBackendMassbank)
fls <- dir(system.file("extdata", package = "MsBackendMassbank"), full.names = TRUE, pattern = "txt$")
sps <- Spectra(fls, source = MsBackendMassbank(), backend = MsBackendDataFrame(), nonStop = TRUE)
sps <- dropNaSpectraVariables(sps)

Input: A character vector of paths to MassBank text files. Output: A Spectra object containing the imported mass spectrometry data.

When to Use

  • Importing and exporting MS/MS library spectra from MassBank record files (plain text format) into Spectra objects.
  • Querying and interacting directly with a local MassBank SQL database (MySQL or SQLite) using MsBackendMassbankSql.
  • Comparing spectra similarity and generating mirror plots using compareSpectra and plotSpectraMirror.

When NOT to Use

  • For raw LC-MS data processing (e.g., peak picking, retention time correction), use xcms.
  • For handling non-MassBank formats like mzML or mzXML without MassBank metadata, use standard Spectra backends like MsBackendMzR.

Data Requirements

  • Plain text files in MassBank record format (one file per spectrum), or a local SQL database containing MassBank release dumps.

Key Parameters

  • source: An instance of MsBackendMassbank() or MsBackendMassbankSql() specifying the data source.
  • backend: An instance of MsBackendDataFrame() or other Spectra backends to store the imported data.
  • nonStop (FALSE): If TRUE, prevents the import from stopping when problematic MassBank files are encountered.
  • metaBlock: Configured blocks of metadata fields to import, generated by metaDataBlocks(ac = TRUE, ms = TRUE).
  • ppm (40): Parts-per-million tolerance for m/z matching in compareSpectra or plotSpectraMirror.

Best Practices

  • Set nonStop = TRUE when importing a large number of MassBank files to prevent a single malformed file from crashing the process.
  • Use dropNaSpectraVariables to remove imported spectra variables that contain only missing values across all spectra.
  • Use MsBackendMassbankSql for large-scale analyses to fetch data on demand from a local SQL database instead of loading thousands of text files into memory.

Common Pitfalls

  • Attempting parallel processing with MsBackendMassbankSql: The database connection cannot be shared across parallel processes, so parallel processing is silently disabled.
  • Slow import times: Importing all metadata blocks can be slow; customize the imported blocks using metaDataBlocks or use the SQL backend.

Alternatives

  • Spectra with MsBackendDataFrame for in-memory generic spectrum handling.
  • MsCoreUtils for low-level mass spectrometry helper functions.

Citations

  • Witting, Rainer, Stravs 2026, MsBackendMassbank (vignette documentation)

References

评价

还没有评价。欢迎分享你的使用感受。

评论

无需登录即可发表。欢迎分享使用感受、提问,或说明在哪些环境下无法运行。

还没有评论。来写第一条吧。

提交后会立即公开。请勿填写邮箱、电话等个人信息。URL 最多 2 个。

0 / 1000 字

此表单受 reCAPTCHA 保护,适用 Google 的隐私权政策和服务条款。

同一仓库的技能

The package contains functions for exploratory oligonucleotide array analysis. The dependence on tkWidgets only concerns few convenience functions. 'affy' is fully functional without it.

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

This tool uses the label-tree function from HyPhy to annotate a phylogenetic tree. It allows users to select a subset of leaves using either a regular expression or a list of sequence names, and then apply a specified label to these selecte

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

This package provides a client for the Bioconductor AnnotationHub web resource. The AnnotationHub web resource provides a central location where genomic files (e.g., VCF, bed, wig) and other resources from standard locations (e.g., UCSC, En

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

apeglm provides Bayesian shrinkage estimators for effect sizes for a variety of GLM models, using approximation of the posterior for individual coefficients.

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

ASURAT is a software for single-cell data analysis. Using ASURAT, one can simultaneously perform unsupervised clustering and biological interpretation in terms of cell type, disease, biological process, and signaling pathway activity. Inputting a single-cell RNA-seq data and knowledge-based databases, such as Cell Ontology, Gene Ontology, KEGG, etc., ASURAT transforms gene expression tables into original multivariate tables, termed sign-by-sample matrices (SSMs).

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

AUCell allows to identify cells with active gene sets (e.g. signatures, gene modules...) in single-cell RNA-seq data. AUCell uses the "Area Under the Curve" (AUC) to calculate whether a critical subset of the input gene set is enriched with

中文简介正在准备中。当前显示原文说明。

bioMate-AI/biomate-bioconductor-kb7932026年6月21日 更新

查看 bioMate-AI 的全部技能

报告此技能的问题