HolobiomicsLab
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- ▌ Ftms Mass Spectrum Peak Detection · holobiomicslabUse when you have loaded an FT-ICR raw spectrum (e.g., ESI_NEG_SRFA.d in Bruker or ThermoFisher .raw format) and need to identify the m/z positions and intensities of individual mass spectral peaks.
- ▌ Github Actions Artifact Retrieval · holobiomicslabUse when you need to verify that a GitHub Actions workflow (such as a development build release pipeline) has completed successfully, capture its build artifacts (installers, portable binaries, or packages), and document the workflow run metadata.
- ▌ Github Actions Workflow Execution · holobiomicslabUse when you need to validate that a repository's automated build, test, or publish pipeline is functioning correctly on a target branch (e.g., release branch); when you want to confirm that workflow status badges in documentation accurately reflect current execution state;
- ▌ Hex Dump Parsing And Verification · holobiomicslabUse when when implementing or reverse-engineering a custom binary file format (e.
- ▌ Installation Validation Reporting · holobiomicslabUse when when deploying a new Python package in a reproducible analysis environment or continuous integration pipeline, and you need to confirm that all required core modules (e.g., pyteomics.mass, pyteomics.pepxml, pyteomics.mzid, pyteomics.tandem, pyteomics.
- ▌ Inter Sample Variance Calculation · holobiomicslabUse when after applying batch correction (e.g., via pycombat) to a multi-batch feature table, to validate whether the correction has reduced systematic intensity differences between batches.
- ▌ Mass Spectrometry Query Semantics · holobiomicslabUse when when you need to enable users to express complex mass spectrometry search patterns (e.
- ▌ Memory Profiling And Benchmarking · holobiomicslabUse when when designing or optimizing backends that handle large MS datasets (mzML, mzXML, CDF files via MsBackendMzR), to verify that claimed memory advantages of on-disk or chunked approaches actually materialize in practice.
- ▌ Metabolite Target List Formatting · holobiomicslabUse when you have a raw LC–MS compound metadata file (xlsx or csv) with heterogeneous column names and column order, and you need to prepare it for targeted peak detection in TARDIS.
- ▌ Model Generalizability Assessment · holobiomicslabUse when you have a pre-trained GNN model for CCS prediction and need to verify that it generalizes to test data that was held out during training. Use it specifically when comparing model performance across different molecular datasets (e.
- ▌ Molecular Fingerprint Computation · holobiomicslabUse when you have natural product molecules (or compounds from natural product-like databases such as COCONUT or ZINC) in structural format (SMILES, InChI, or SDF file) and need a fingerprint representation optimized for biosynthetic-class prediction, structural clustering, or bioinformatic feature.
- ▌ Multi Inheritance Class Hierarchy · holobiomicslabUse when when you need to support multiple plotting library backends (static or interactive) for the same data visualization domain (e.
- ▌ Multi Service Integration Testing · holobiomicslabUse when when building or modifying an asynchronous annotation pipeline that dispatches metadata enrichment requests to multiple heterogeneous web services and must verify that each service's HTTP calls succeed, response parsing is correct, and enriched fields are correctly merged into the output.
- ▌ Mzml Data Parsing Pymzml Pyopenms · holobiomicslabUse when you have mzML-format mass spectrometry data files and need to load them into memory as structured data (pandas DataFrame) to prepare for visualization with pyOpenMS-Viz or other analysis pipelines.
- ▌ Numerical Reproducibility Testing · holobiomicslabUse when you have instantiated a learned component (embedding layer, encoder, or transformer submodule) from a published codebase and need to verify that its forward pass produces outputs matching the original paper's implementation before integrating it into a downstream analysis pipeline.
- ▌ Package Manager Environment Setup · holobiomicslabUse when when you need to establish a working installation of a Python package in a fresh or isolated environment, particularly when the package is available through multiple distribution channels (PyPI, Bioconda, AUR) and you want to verify that the installation is complete and functional before.
- ▌ Pathway Rank Stability Assessment · holobiomicslabUse when when you have completed a PALS pathway analysis on a clean metabolomics peak intensity matrix and pathway annotation set, and you need to verify that the ranked pathway discoveries are not artifacts of favorable data quality.
- ▌ Python Class Discovery Reflection · holobiomicslabUse when when building an extensible converter framework where new converter implementations (e.g., WebConverters or ComputeConverters for external chemical services) should be automatically discovered and registered without modifying a central registry.
- ▌ Quality Control Metric Evaluation · holobiomicslabUse when you have measured IM-MS lipidomics data spiked with U13C labeled internal standards and need to assess whether CCS bias remains within acceptable limits for each lipid class-adduct combination.
- ▌ R Package Loading And Diagnostics · holobiomicslabUse when when deploying an R package from a non-CRAN repository (e.g., r-universe, Bioconductor, GitHub), or when verifying that a package build is reproducible and meets CRAN submission standards prior to integration into a larger analysis pipeline.
- ▌ Record Identifier Mapping To JSON · holobiomicslabUse when when you have a tagged tabular file (Excel or CSV) with columns marked using export tag syntax (e.g., #study.id, #subject.id, #.
- ▌ Script Execution Time Measurement · holobiomicslabUse when you have a set of gallery or example scripts that must run consistently across multiple backend implementations (e.g., matplotlib, Bokeh, Plotly), and you need to verify that reported execution times are accurate or detect performance changes.
- ▌ Software Component Identification · holobiomicslabUse when when you need to understand the modular structure of a multi-component research software project—particularly when integrating, documenting, or extending a system whose architecture is not immediately obvious from high-level descriptions.
- ▌ System Library Dependency Mapping · holobiomicslabUse when a Shiny application or similar cross-platform tool is restricted to a single operating system (e.
- ▌ Metabolite Feature Quality Control · holobiomicslabUse when you have a metabolomic SummarizedExperiment object with replicate QC (quality control) samples and need to remove non-reproducible metabolic features before phenotype association modeling. Use it specifically when your workflow requires FDA-compliant reproducibility thresholds (CV < 0.
- ▌ Model Metadata Schema Verification · holobiomicslabUse when before submitting peak data or other inputs to a machine learning classification API for the first time, after a model update, or if you encounter unexpected prediction errors. It is essential when the underlying model's input names or structure may change and require code updates.
- ▌ Nmr Spectra Deep Learning Encoding · holobiomicslabUse when when you have preprocessed 1H NMR spectral data from flavor mixtures or similar compound identification tasks, and you need to identify which compounds are present.
- ▌ Nv Header Structure Interpretation · holobiomicslabUse when you have a raw NV file from NMRViewJ or compatible NMR acquisition software and need to extract header metadata before processing spectroscopic data.
- ▌ Pathway Ranking And Prioritization · holobiomicslabUse when after peak annotation when you have: (1) a peak intensity matrix (rows=peaks with KEGG/ChEBI/UniProt IDs, columns=samples) with group labels; (2) a pathway database (KEGG, Reactome, or user-defined metabolite sets); (3) a comparative experimental design (case vs. control groups).
- ▌ Peak Network Clustering Inadequate · holobiomicslabUse when you have picked peaks (coordinates and intensities) from INADEQUATE spectra and need to distinguish which peaks likely originate from the same metabolite before matching to a reference database.
- ▌ Transformer Architecture Inference · holobiomicslabUse when you have acquired or generated multi-modal spectroscopic data (integrated NMR, HSQC, COSY, IR spectra) in the model's expected input format, a pre-trained MultiModalSpectralTransformer checkpoint is available, and you need to predict molecular structures from these spectra without.
- ▌ Bam To Fragment File Conversion · holobiomicslabUse when when you have coordinate-sorted BAM files from single-cell ATAC-seq experiments (e.g., 10X Genomics scATAC-seq) and need to generate a compressed fragment file for efficient downstream analysis. Use this step before matrix generation, clustering, or peak calling in SnapATAC2.
- ▌ Boundary Detection Thresholding · holobiomicslabUse when when you have computed per-bin insulation scores from a Hi-C cooler file using cooltools.insulation and need to identify discrete genomic boundaries that separate topological domains.
- ▌ Dna Methylation Quality Control · holobiomicslabUse when immediately after loading raw .idat files or beta-value matrices from HumanMethylation450 or EPIC arrays when you need to exclude probes that fail quality control.
- ▌ Epic Array Simulation Benchmark · holobiomicslabUse when when developing or validating a DNA methylation array analysis pipeline using ChAMP, you need an independent ground-truth dataset to confirm that DMR detection is working correctly.
- ▌ Hi C Coverage Track Computation · holobiomicslabUse when you have a cooler file (.cool or .mcool) from a Hi-C experiment and need to generate a genome-wide track of per-bin sequencing depth to assess coverage uniformity, identify poorly sequenced regions, or normalize downstream analyses by local sequencing intensity.
- ▌ Hi C Expected Value Calculation · holobiomicslabUse when you have a cooler-format Hi-C contact matrix and need to establish a genome-wide baseline contact frequency by genomic distance.
- ▌ Kmer Annotation Matrix Assembly · holobiomicslabUse when you have filtered peak counts from ATAC or DNase-seq data (with GC bias correction and sample/peak filtering applied) and want to annotate peaks by k-mer content rather than known transcription factor motifs—particularly when comparing how k-mer size affects the magnitude of chromatin.
- ▌ Memory Profiling And Monitoring · holobiomicslabUse when when benchmarking or validating the scalability of single-cell algorithms that claim linear or sublinear space complexity, particularly when processing datasets with ≥10 million cells.
- ▌ Motif Site Occupancy Comparison · holobiomicslabUse when you have bias-corrected ATAC-seq footprint signals (BigWig files) from two or more distinct conditions (e.
- ▌ Python Pandas Data Manipulation · holobiomicslabUse when you have precomputed expected contact frequency tables (TSV format with columns like dist_bp, contact_frequency, n_valid) and need to apply log-binning and smoothing to group distance values into log-spaced bins, aggregate statistics within each bin, and export a cleaned, annotated output.
- ▌ Arrival Time To Ccs Conversion · holobiomicslabUse when when you have raw TWIM-MS arrival-time data and need to transform it into absolute CCS values for downstream biomolecular class assignment or comparative analysis.
- ▌ Artifact Checksum Verification · holobiomicslabUse when when reproducing a prior software release (especially one generated by automated versioning tools like Semantic Release), you need to confirm that the artifacts produced in your environment match the original release byte-for-byte.
- ▌ Asynchronous API Orchestration · holobiomicslabUse when you have a batch of mass spectra records in .msp format that lack standardized metadata fields (SMILES, InChI, CAS numbers, molecular formula, IUPAC names) and need to populate them by querying multiple independent web APIs in parallel.
- ▌ Asynchronous Event Aggregation · holobiomicslabUse when your workflow fetches data from multiple external web services (e.g., CIR, CTS, PubChem, IDSM, BridgeDb) asynchronously and you need to track which services are available, how often they fail, and their response latencies during a long-running annotation job.
- ▌ Biomolecular Class Ccs Mapping · holobiomicslabUse when after biomolecular class labels have been assigned to features in a TWIM-MS dataset and you have raw ion mobility arrival time measurements. Use it when you need to convert arrival times to standardized CCS values where calibration accuracy depends critically on the biomolecular class (e.
- ▌ Class Specific Ccs Calculation · holobiomicslabUse when when you have multi-omic TWIM-MS data (raw or processed arrival-time records) and have already assigned features or detected ion features to biomolecular classes (e.
- ▌ Compressed File Header Parsing · holobiomicslabUse when you have a large indexed gzip file (igz format) with metadata encoded in the gzip header comment field, and you need to retrieve specific blocks or spectra by integer index without decompressing the entire file.
- ▌ Cross Dataset Feature Matching · holobiomicslabUse when you have two or more feature tables in HDF5 format with detected features characterized by m/z, drift time, retention time, and intensity, and you need to match corresponding features across samples to account for systematic shifts caused by instrument variation or tuning differences.
- ▌ Docker Container Orchestration · holobiomicslabUse when when you have .mzML or .abf LC-HRMS raw data files that require MS-DIAL-based feature detection, chromatogram alignment, and metabolite identification, and you need to ensure reproducibility across local machines, cloud, and HPC systems without manual tool installation and dependency.
- ▌ False Positive Rate Assessment · holobiomicslabUse when you have run ORA on simulated metabolite sets with known null conditions (no true pathway enrichment) and need to measure how detection coverage, pathway database size, or other experimental parameters inflate Type I error rates.
- ▌ Frequency Distribution Binning · holobiomicslabUse when you have loaded a table of entity–attribute pairs (e.
- ▌ Github Actions API Integration · holobiomicslabUse when when you need to verify that a GitHub Actions workflow (such as a development build or release pipeline) executes without fatal errors and produces expected artifacts. Use this skill when the workflow is already configured in a repository (e.g., a .yml file in .
- ▌ Hdf5 Format Support Validation · holobiomicslabUse when when you need to work with mzMLb (HDF5-based) proteomics data in pyteomics and want to confirm that the required h5py and hdf5plugin libraries are installed and accessible, or when troubleshooting ImportError or missing format handler issues related to mzMLb modules.
- ▌ HTTP Connectivity Verification · holobiomicslabUse when you need to confirm that a documented web service URL is live and reachable before attempting to submit analysis jobs, download results, or integrate the service into an automated pipeline. Use it as a prerequisite check when the service documentation claims academic or public availability.
- ▌ Java Build Artifact Validation · holobiomicslabUse when when you need to verify that a Java project's automated build pipeline (GitHub Actions workflow) executes without errors and generates distributable artifacts (e.g., .deb installers, portable binaries, or .jar files).
- ▌ JSON Validation And Formatting · holobiomicslabUse when after enriching a project JSON document with external metadata (e.g., organism names, genome identifiers) or before writing enriched JSON to disk.
- ▌ Keras Model Conversion To Hdf5 · holobiomicslabUse when you have pre-trained Keras models from the NP-Classifier repository that must be deployed via TensorFlow Serving and need to expose standardized input/output layer names ('input_2048', 'input_4096', 'output') for integration with the classification API.
- ▌ Mass Fragment Pattern Querying · holobiomicslabUse when after LDA modeling has produced an inferred motifset (JSON format) containing Mass2Motifs with fragment and neutral-loss patterns.
- ▌ Metabolite Coverage Simulation · holobiomicslabUse when designing or validating a metabolomics pathway analysis experiment, especially when you have uncertainty about how many metabolites your detection platform will reliably measure relative to a pathway database. Use it if you want to understand whether your expected metabolite coverage (e.
- ▌ Ms Data Constraint Enforcement · holobiomicslabUse when implementing or validating a new MsBackend class that stores m/z and intensity values, or when assigning peak data to an existing backend. Triggers include: (1) implementing a replacement method (e.g., mz<- or intensity<-) for a backend class;
- ▌ Organism Dictionary Enrichment · holobiomicslabUse when after organism names have been cleaned and standardized (e.g., via 1_cleaningOriginal.R and 4_cleaningTaxonomy.R) but before final integration of organism, structure, and reference data. Use it when you have a cleaned organism table (interim/tables/2_cleaned/organism/cleaned.tsv.
- ▌ Pathway Level Activity Scoring · holobiomicslabUse when you have a metabolite intensity matrix (samples × metabolites) with assigned annotations (peak IDs mapped to KEGG or ChEBI compound IDs), a metabolic pathway database, and need to rank pathways by activity level within experimental groups or comparisons.
- ▌ Python Async Method Definition · holobiomicslabUse when when extending MSMetaEnhancer with a new local chemical transformation (e.g., SMILES to InChI) that should execute non-blockingly within an asynchronous annotation workflow.
- ▌ Quality Overview Visualization · holobiomicslabUse when you have sequential QCpool (pooled quality control) samples analyzed with Sciex Multiquant (≥v3.0.
- ▌ R Internal Function Invocation · holobiomicslabUse when when you need to verify or retrieve package-internal metadata about compiled .NET assembly location and version before processing raw mass spectrometry files, or when testing the R↔C# dispatch mechanism in isolation without loading actual Orbitrap .raw data files.
- ▌ Repository Metadata Extraction · holobiomicslabUse when when you need to inventory a collection of related web applications or tools distributed across multiple repositories, discover their live deployment URLs, trace their associated publications, and verify accessibility and metadata completeness.
- ▌ Semantic Versioning Validation · holobiomicslabUse when when you need to confirm that a generated or retrieved release artifact from a version control system (e.g., git tag v1.0.0) produces byte-for-byte or functionally equivalent outputs to the official release published on a platform (e.g., GitHub Releases) on a specific date.
- ▌ Simulation Parameter Variation · holobiomicslabUse when when you have a computational simulation framework (e.
- ▌ Spectral Data Table Conversion · holobiomicslabUse when when you have mzPeak format spectrum files and need to work with spectrum metadata, intensity/m/z arrays, or precursor information in a tabular, columnar, or vectorized computing environment.
- ▌ Spectrum Feature Vectorization · holobiomicslabUse when you have raw mass spectrometry spectra (peak lists or intensity arrays) that must be fed into a pre-trained deep learning model for substance classification (e.g., PS²MS for NPS detection).
- ▌ Structural Type Categorization · holobiomicslabUse when when you have a set of query chemical compounds (by name or SMILES) and a reference library organized into named groups (e.
- ▌ Taxonomic Metadata Integration · holobiomicslabUse when after organism name cleaning and standardization (via 1_cleaningOriginal.R and 4_cleaningTaxonomy.R) has produced a cleaned organism table (interim/tables/2_cleaned/organism/cleaned.tsv.gz), apply this skill to map those cleaned names to Open Tree of Life (OTL) identifiers.
- ▌ Test Suite Pass Fail Reporting · holobiomicslabUse when when you need to verify that a research software package (e.g., MassQL) maintains functional correctness over time, assess the reliability of a tool before integration into a workflow, or document test coverage and failure modes for reproducibility.
- ▌ Time Domain Signal Apodization · holobiomicslabUse when working with raw FT-ICR transient data (e.g., ESI_NEG_SRFA.d format) prior to noise thresholding and mass-domain calibration.
- ▌ Url Format Constraint Checking · holobiomicslabUse when ingesting or validating project JSON documents against a schema (such as app/public/schema.json in the Pairing Omics Data Platform) that designates certain fields as URL type (e.
- ▌ Whitespace Character Detection · holobiomicslabUse when validating project JSON documents against the platform's schema (app/public/schema.json) and you need to ensure all URL-type fields conform to URL syntax rules. Specifically, use it when the schema designates certain fields as URL type (e.
- ▌ Adduct Mass Difference Ranking · holobiomicslabUse when you have computed a histogram of mass differences from all pairwise mass comparisons in your MALDI-MS imaging dataset and need to prioritize which mass differences are most frequent and likely represent genuine molecular adducts (e.g., metabolite + matrix ions) rather than noise.
- ▌ Backend Performance Comparison · holobiomicslabUse when you have execution-time metrics (from a benchmark table or profiling logs) across multiple visualization backends for the same set of plots (e.
- ▌ Batch Effect Visualization Pca · holobiomicslabUse when after applying CordBat batch correction to a log2-transformed metabolite matrix from multi-batch metabolomics data, you want to quantitatively and visually assess whether the correction successfully reduced batch effects.
- ▌ Batch Level Quality Inspection · holobiomicslabUse when after loading a raw metabolomics data matrix (samples × features in CSV format, log2-normalized with batch labels in the first column) and before selecting a batch correction model.
- ▌ Batch Spectrum Quality Control · holobiomicslabUse when when ingesting spectra from multiple open mass spectrometry libraries (OMSLs) in .mgf, .msp, .json, or .csv format and you observe mixed experimental protocols, inconsistent adduct annotations, or partial metadata.
- ▌ Biochemical Annotation Mapping · holobiomicslabUse when you have loaded MSI data into napari, defined one or more ROIs of biological interest (e.g., tumor margin, specific tissue layer), extracted mean or summed intensity spectra from those regions, and need to identify the putative biochemical compounds corresponding to detected m/z peaks.
- ▌ Calibration Quality Assessment · holobiomicslabUse when after applying polynomial m/z domain recalibration using a reference peak list (e.g., SRFA.ref) to a Bruker FT-ICR dataset. Use this skill to verify that calibration has converged and that mass error statistics support reliable downstream annotation.
- ▌ Chemical Descriptor Extraction · holobiomicslabUse when you have standardized molecular structures (SMILES or SDF format) and need to generate a uniform feature matrix for machine learning models (e.g., retention time prediction).
- ▌ Classyfire Taxonomy Assignment · holobiomicslabUse when after molecular structures have been standardized (e.g., via PubChem standardization) and you need to enrich them with chemical taxonomy labels for cohort stratification, chemical space analysis, or retention time prediction model development.
- ▌ Column Header Keyword Matching · holobiomicslabUse when importing a new delimited data file (CSV, semicolon-separated, or other formats) into Punc'data that contains high-resolution mass spectrometry results.
- ▌ Command Line Interface Testing · holobiomicslabUse when after installing a Python package or before running a computational workflow for the first time, to verify that the CLI entry point is properly configured, the Python environment is correctly set up, and to discover available command-line arguments and their defaults (e.
- ▌ Command Line Tool Verification · holobiomicslabUse when after installing a command-line bioinformatics tool (e.g., via pip, conda, or package manager) and before attempting to use it on experimental data.
- ▌ Compound Identifier Extraction · holobiomicslabUse when when you receive a raw query string destined for the ClassyFire API and need to distinguish between a user-supplied compound identifier (e.g., a database accession or common name) and the actual chemical structure representation (SMILES, InChI, IAPNIC name, or FASTA sequence).
- ▌ Container Runtime Verification · holobiomicslabUse when when deploying a containerized application (e.g., ipbhalle/metfragweb) with injected configuration files via Docker volume mounts, and you need to confirm that the container accepted the mounted file and applied its settings before proceeding with downstream analysis or services.
- ▌ Converter Output Schema Design · holobiomicslabUse when when integrating multiple heterogeneous metadata services (e.g., CIR, CTS, PubChem, IDSM, BridgeDb) that return unstructured or variably-formatted responses, and you need to enforce uniform output contracts before committing fetched values to mass spectra files (.msp format).
- ▌ Converter Registry Enumeration · holobiomicslabUse when you need to expose all supported metadata conversion options in a tool interface (e.g., Galaxy tool form, CLI argument parser, or API endpoint) and want to avoid hard-coding conversion paths.
- ▌ Cross Modal Alignment Training · holobiomicslabUse when after completing pretraining and fine-tuning stages when you have a checkpoint with task-specific performance but need to improve cross-modal consistency.
- ▌ Cross Platform Build Targeting · holobiomicslabUse when you have a Windows-only .NET Framework application that must run on non-Windows hosts (macOS or Linux), and you need reproducible, isolated execution with support for both interactive GUI and batch CLI workflows.
- ▌ Data Ingestion Pipeline Design · holobiomicslabUse when when building a platform that must accept raw MS data files (e.g., .raw, .mzML, .mzXML) from instrument runs or external sources as the first stage of an automated omics workflow.
- ▌ Deep Learning Layer Inspection · holobiomicslabUse when when you have downloaded pre-trained Keras models and need to confirm their layer naming and structure conform to requirements for TensorFlow Serving or other deployment pipelines—specifically before converting to HDF5 format or integrating into a production API that expects fixed.
- ▌ Dependency Management With Pip · holobiomicslabUse when when you have cloned a Python package repository and need to verify that the package and its test suite can be installed and executed locally, or when preparing to contribute code changes that must pass the project's test suite before submission.
- ▌ Dependency Manifest Extraction · holobiomicslabUse when a bioinformatics package claims to install a large number of tools (e.g., ~89 for untargeted metabolomics pipelines) but the article or main documentation does not enumerate them explicitly.
- ▌ Directory Structure Validation · holobiomicslabUse when after editing core R scripts in the Core-Match repository and before running LipidMatch-4.2 analysis, to verify that developer modifications have been correctly distributed across the Flow version (LipidMatch_Distribution) and Modular version (FluoroMatch_Modular) directory trees.