tiangzlab/omicsclaw/proteomics-de

proteomics-de

When to use

ttest is the CLI default; welch and mann_whitney are alternatives. Groups default to the first and second half of columns. Use existing search-engine tables; this skill does not search raw spectra.

Use from a step

from skills._sdk.notebook import load_skill, write_output
library = load_skill('proteomics-de')
data = library.demo_data(random_state=42)
result = library.differential_abundance(data)
write_output(result, 'tables/differential_abundance.csv')

For real data, use read_input and pass any read_table helper as reader=. The executable examples/example_step.py also checks the result and writes a Figure.

API

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differential_abundance(data: pd.DataFrame, *, group1: list | None=None, group2: list | None=None, method: str='ttest') -> pd.DataFrame

Compare groups and return a new table with group2-minus-group1 log2 fold changes.

:param data: Protein-indexed, sample-column linear intensities; nonpositive values are missing. :param group1: First group columns; None uses the first half as in the CLI. :param group2: Second group columns; None uses the second half as in the CLI. :param method: CLI default ttest; welch uses unequal variance and mann_whitney tests ranks. :returns: Per-protein statistics and BH-adjusted p values. :raises ValueError: Groups overlap, are empty, or the protein index is not unique.

significant(results: pd.DataFrame, *, alpha: float=0.05, log2fc_threshold: float=0.0) -> pd.DataFrame

Select significant proteins from an existing comparison.

:param results: Differential abundance results with padj and log2fc. :param alpha: CLI default 0.05; strict upper bound on BH-adjusted p values. :param log2fc_threshold: CLI default 0 disables the absolute fold-change filter. :returns: A new table retaining selected rows. :raises ValueError: Thresholds are outside their allowed ranges.

run_info(table: pd.DataFrame, *, keep: bool=True) -> dict

Read comparison diagnostics.

:param table: Output of differential_abundance. :param keep: True preserves attrs; False removes diagnostics. :returns: A separate diagnostic dictionary. :raises TypeError: The input is not a DataFrame.

volcano_figure(results: pd.DataFrame)

Plot log2 fold change against adjusted significance.

:param results: Differential abundance results. :returns: A matplotlib Figure without writing files. :raises KeyError: log2fc or padj is absent.

demo_data(*, random_state: int=42) -> pd.DataFrame

Generate synthetic intensities with two ordered groups.

:param random_state: CLI seed 42; change for another simulation. :returns: Protein rows and five control then five treatment columns. :raises ValueError: The seed is invalid.

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Methods and parameters

ttest is the CLI default; welch and mann_whitney are alternatives. Groups default to the first and second half of columns. Functions return new DataFrames. run_info(result) reads diagnostic attrs; use keep=False before serialization when those attrs are not needed.

Gotchas

• differential_abundance reports group2 minus group1. Nonpositive intensities do not enter the tests. significant uses BH-adjusted p values.
• demo_data uses seed 42, matching the CLI; every demo is synthetic.
• run_info lives in DataFrame attrs and is not preserved by CSV serialization.

Inputs and outputs

The CLI reads CSV tables and writes:

• tables/differential_abundance.csv
• tables/significant.csv
• report.md
• result.json
• reproducibility/commands.sh records the CLI invocation template.

Functions return data and Figures without writing files. Steps own their outputs. Demo mode also writes its synthetic input when the original CLI used a file.

CLI

python skills/proteomics/proteomics-de/proteomics_de.py --demo --output /tmp/proteomics_de

For real input replace --demo with --input <table>.

See also

• references/methodology.md
• references/parameters.md
• references/output_contract.md
• proteomics-data-import for protein-table normalization; proteomics-de for comparisons.

Dependencies

numpy, pandas, matplotlib, scipy