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Cell (Cell Press) figure preparation: resolution (300-1000 DPI), formats (TIFF/PDF), RGB color, Avenir/Arial fonts, uppercase panel labels, strict image manipulation policies.

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eLife figure preparation: file formats (TIFF/EPS/PDF), striking image requirements (1800x900 px), figure supplement naming, and image screening policy treating selective enhancement as misconduct.

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Python-based workflow manager for reproducible, scalable pipelines. Define rules with file-based dependencies; Snakemake resolves execution order and parallelism. Runs local, SLURM, LSF, AWS, GCP via profiles; per-rule conda/Singularity envs. For NGS pipelines, ML training, and multi-step file processing. Use Nextflow for Groovy dataflow or nf-core integration.

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Nature figure preparation: resolution (300+ DPI), formats (AI/EPS/TIFF), RGB color, Helvetica/Arial fonts, lowercase panel labels, image integrity requirements.

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LLM-driven hypothesis generation/testing on tabular data. Three methods: HypoGeniC (data-driven), HypoRefine (literature+data), Union. Iterative refinement, Redis caching, multi-hypothesis inference. Manual: hypothesis-generation; ideation: scientific-brainstorming.

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MS data processing with PyOpenMS for LC-MS/MS proteomics and metabolomics — mzML/mzXML I/O, signal processing (smoothing, peak picking, centroiding), feature detection/linking, peptide/protein ID with FDR, untargeted metabolomics. Use matchms for simple spectral matching.

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MATLAB/GNU Octave numerical computing: matrices, linear algebra, ODEs, signal processing, optimization, statistics, scientific visualization. MATLAB-syntax examples run on both. For Python use numpy/scipy; for statistical modeling use statsmodels.

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Chunked N-D arrays with compression and cloud storage. NumPy-style indexing. Backends: local, S3, GCS, ZIP, memory. Dask/Xarray integration for parallel and labeled computation. For lineage use lamindb; for labeled arrays use xarray.

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Process-based discrete-event simulation. Model queues, shared resources, timed events: manufacturing, service ops, network traffic, logistics. Processes are Python generators yielding events. Resources: capacity-limited (Resource/Priority/Preemptive), bulk (Container), objects (Store, FilterStore). For continuous use SciPy ODEs; for agent-based use Mesa.

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Model interpretability via SHAP (Shapley values from game theory). Covers explainer choice (Tree, Deep, Linear, Kernel, Gradient, Permutation), feature attribution, and plots (waterfall, beeswarm, bar, scatter, force, heatmap). Use to explain ML predictions, rank features, debug models, audit fairness, or compare models. Works with tree, deep, linear, and black-box models.

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Classical ML in Python: classification, regression, clustering, dim reduction, evaluation, tuning, preprocessing pipelines. Linear models, tree ensembles, SVMs, K-Means, PCA, t-SNE. Use PyTorch/TF for deep learning; XGBoost/LightGBM for scale.

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Graph and network analysis toolkit. Four graph types (directed, undirected, multi-edge), centrality, shortest paths, community detection, generators, I/O (GraphML, GML, edge list), matplotlib viz. For large graphs (100K+ nodes) use igraph or graph-tool; for GNNs use PyG.

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NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus. Optimize reactant and product geometries, run CI-NEB path search, optimize the transition state with a Hessian, verify with IRC (one imaginary mode, endpoints matching reactant/product, single NEB maximum), and report the electronic and Gibbs barriers. Use when you need a transition state, reaction barrier, activation energy, minimum energy path, or intrinsic reaction coordinate. Covers reactant/product atom-ordering pitfalls, feasibility sizing for single-core runs, and thermochemistry corrections. Renders an IRC energy-profile plot and an animated TS imaginary-mode HTML viewer. For 2D reaction scheme drawing use rdkit-chemdraw-cdxml.

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Per-feature NaN-safe Spearman/Pearson correlation across many features (genes, proteins, variants) with missing values. Covers why bulk matrix shortcuts fail, correct pairwise deletion, degenerate input filtering, and large-dataset performance. Use statistical-analysis for test choice; shap-model-explainability for interpretability.

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Geospatial vector analysis extending pandas. Read/write spatial formats (Shapefile, GeoJSON, GeoPackage, Parquet, PostGIS), CRS handling, geometric ops (buffer, simplify, centroid, affine), spatial analysis (joins, overlays, dissolve, clipping, distance), visualization (choropleth, interactive maps, basemaps). Use for spatial joins, overlays, CRS transforms, area/distance, maps.

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Methodology for exploratory data analysis on scientific files. Decision frameworks by data type (tabular, sequence, image, spectral, structural, omics), quality assessment, report generation, format detection across 200+ formats. Use when given a data file for initial exploration or to pick an analysis before a pipeline.

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Filter degenerate, uninformative inputs before statistical tests: single-sequence alignments, empty files, constant features, zero-variance inputs, all-NaN columns. See nan-safe-correlation for NaN-aware correlation; statistical-analysis for test guidance.

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Query UniProt REST API: search by gene/protein name, fetch FASTA, map IDs (Ensembl, PDB, RefSeq), access Swiss-Prot annotations. Use bioservices for multi-DB access; alphafold-database-access for structures.

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Parallel/distributed computing for larger-than-RAM data. Components: DataFrames (parallel pandas), Arrays (parallel NumPy), Bags, Futures, Schedulers. Scales laptop to HPC cluster. For single-machine speed use polars; for out-of-core without cluster use vaex.

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Python toolkit for neurophysiological signal processing: ECG (HR, HRV, R-peaks), EEG (complexity, PSD), EMG (activation onset), EDA/GSR (SCR decomposition), PPG, and RSP. Includes synthetic signal simulation. Alternatives: BioSPPy (less maintained), MNE (EEG/MEG specialist), heartpy (ECG only), scipy.signal (raw DSP).

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Access USPTO patent data via PatentsView REST API and Google Patents Public Data (BigQuery). Search by inventor, assignee, CPC, or keywords; download metadata and claims; analyze portfolios; track tech trends. For IP landscape analysis, competitor monitoring, prior art search, and tech forecasting in life sciences and biotech.

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Core Python library for astronomy/astrophysics: units with dimensional analysis, celestial coordinate transforms (ICRS/Galactic/AltAz/FK5), FITS I/O, tables (FITS/HDF5/VOTable/CSV), cosmology (Planck18, distance/age), precise time (UTC/TAI/TT/TDB, Julian, barycentric), WCS pixel-world mapping, model fitting. For general tables use pandas/polars; for radio interferometry use CASA.

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Python Materials Genomics library for structure analysis, thermodynamics, and electronic properties. Parse/create crystal structures (CIF, POSCAR), query Materials Project for DFT-computed properties, analyze phase and Pourbaix diagrams, compute XRD patterns, generate DFT inputs for VASP, Quantum ESPRESSO, CP2K. Alternatives: ASE (MD/geometry), AFLOW (high-throughput), OVITO (visualization).

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Python library for healthcare ML on EHR data: process MIMIC-III/IV, eICU, OMOP-CDM; encode medical codes (ICD, ATC, NDC); build patient-level datasets; train Transformer, RETAIN, GRASP, MedBERT for mortality, drug recommendation, readmission, diagnosis prediction. Alternatives: FIDDLE (preprocessing), clinical-longformer (clinical NLP), ehr-ml (embeddings).

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