wnetdeconv 0.9.0

Python implementation of spectral deconvolution using Wasserstein metric

wnetdeconv

Spectral deconvolution via Wasserstein optimal transport.

Given an empirical spectrum and a library of theoretical component spectra, wnetdeconv finds the mixture proportions that minimise the total Wasserstein transport cost between the empirical signal and the weighted sum of components. The inner problem at each set of proportions is solved exactly as a min-cost flow (via pylmcf / LEMON), giving an exact piecewise-linear objective with exact gradients — suitable for gradient- based outer optimisation with scipy.

Supports 1-D spectra (NMR chemical shift, m/z) and higher-dimensional data (e.g. m/z + retention time).

Installation

pip install wnetdeconv

Dependencies: pylmcf, wnet, numpy, scipy. Optional: pyopenms for loading featureXML files.

Concepts

Spectra as distributions

A spectrum is a set of (position, intensity) pairs. In 1-D (NMR chemical shift, m/z) use Spectrum_1D; for higher-dimensional data (m/z + retention time) use Spectrum with a (d, n) positions array.

from wnetdeconv import Spectrum_1D

empirical = Spectrum_1D([1.0, 2.0, 3.0], [10.0, 25.0, 15.0])
component = Spectrum_1D([1.0, 2.0, 3.0], [1.0, 2.0, 1.0])

Transport cost

Matching a unit of intensity from an empirical peak at position p to a theoretical peak at position q costs distance(p, q). Peaks that cannot be matched cheaply are instead routed to a trash node at a fixed penalty.

max_distance caps the farthest match considered; anything farther is cheaper to trash. trash_cost (or the asymmetric pair experimental_trash_cost / theoretical_trash_cost) sets that penalty.

Precision and scaling

Internally all intensities and costs are scaled to integers for the MCF solver. The precision parameter (default 1e-3) sets the desired relative accuracy of the cost output: precision=1e-3 gives ≈ 3 significant figures. The same value becomes the ftol stop criterion for scipy optimisers, so the outer loop stops as soon as further improvement is below the resolution the integer network can deliver.

Solvers

DeconvSolver — unconstrained baseline

Solves the network at a given point and exposes total_cost() and gradient(). Optimisation (via optimize(), L-BFGS-B) minimises cost with only non-negativity bounds.

from wnetdeconv import DeconvSolver, Spectrum_1D
from wnet.distances import DistanceMetric

emp  = Spectrum_1D([1.0, 100.0], [10.0, 30.0])
t1   = Spectrum_1D([1.0],        [2.0])   # optimal proportion: 5
t2   = Spectrum_1D([100.0],      [3.0])   # optimal proportion: 10

solver = DeconvSolver(
    empirical_spectrum=emp,
    theoretical_spectra=[t1, t2],
    distance=DistanceMetric.LINF,
    max_distance=10.0,
    trash_cost=100.0,
)

result = solver.optimize()
print(result.x)   # [5. 10.]

You can also drive the solver manually — useful when embedding it in your own optimisation loop:

solver.set_point([5.0, 10.0])
print(solver.total_cost())   # 0.0
print(solver.gradient())     # [0. 0.]  (at the optimum)

ConstrainedSolver — total-mass equality

Adds the constraint Σ wₛ · Iₛ = I_emp so that the mixture exactly accounts for all empirical intensity. Uses SLSQP. Drop-in replacement for DeconvSolver; call optimize() the same way.

from wnetdeconv import ConstrainedSolver

solver = ConstrainedSolver(
    empirical_spectrum=emp,
    theoretical_spectra=[t1, t2],
    distance=DistanceMetric.LINF,
    max_distance=10.0,
    trash_cost=100.0,
)
result = solver.optimize()

Key parameters

Parameter	Applies to	Description
max_distance	all	Maximum peak-to-peak match distance. Also sets the sparsity of the internal network in 1-D.
trash_cost	all	Symmetric penalty for unmatched peaks.
experimental_trash_cost	DeconvSolver	Per-unit penalty for discarding empirical mass.
theoretical_trash_cost	DeconvSolver	Per-unit penalty for discarding theoretical mass.
precision	all	Desired relative cost accuracy; drives scale_factor and ftol (default 1e-3).
scale_factor	all	Override automatic scaling (bypasses precision).

Distance metrics

From wnet.distances.DistanceMetric:

• L1 — sum of absolute coordinate differences (Manhattan / taxicab)
• L2 — Euclidean distance
• LINF — maximum absolute coordinate difference (Chebyshev); dual of the W₁ earth-mover distance used by masserstein

Loading MS data (featureXML)

from wnetdeconv import Spectrum

emp = Spectrum.FromFeatureXML("sample.featureXML")   # requires pyopenms

Architecture

wnetdeconv
├── Spectrum / Spectrum_1D   — data containers (extend wnet.Distribution)
├── DeconvSolver             — core: builds WassersteinNetwork, exposes cost + gradient
└── ConstrainedSolver        — adds total-mass equality, uses SLSQP

The underlying min-cost flow is provided by wnet (network construction) and pylmcf (LEMON-based MCF algorithms, including warm-restart Network Simplex).

License

MIT