waudbylab/NMRAnalysis.jl: v0.4.3
Abstract
NMRAnalysis v0.4.3 Diff since v0.4.2 Unified 1D analysis framework Introduced Analysis1D, a single interactive GUI framework for 1D experiments (diffusion, relaxation, calibration, TRACT, kinetics), replacing the old readline-driven routines Region selection, results panel, and layout extensively redesigned and fixed based on real-session testing Passing integration=(; peakppm, noiseppm, ppmwidth) skips the GUI and analyses a region directly, so a chosen region can be replayed from a script Exchange1D Added an induced-fit binding model Randomised initial chemical shift guesses to avoid fits getting stuck in local minima Docs split into overview/models/theory pages, model list brought up to date Titration2D Concentrations can now be read directly from NMR sample metadata, with warnings and a summary table for incomplete data CSP plots combined into one, legend moved to top-left, colours matched to fits using Makie's Wong palette 2D routines Accept Bruker experiment numbers directly as filenames Documentation Redesigned docs entry point with a landing page and reorganised navigation Breaking changes Old readline-driven 1D analysis implementations removed; diffusion1d, relaxation1d, tract, and calibration1d now open the new interactive GUI by default (same function names, new implementation and behaviour) Merged pull requests: Redesign docs entry point: landing-page Home, grouped nav sections (#41) (@chriswaudby) Replace the readline 1D routines with an interactive Analysis1D framework (#42) (@chriswaudby) Add induced fit binding model to exchange1d (#43) (@chriswaudby) Lighten inactive peak trajectory colour, swap toggle/label order, combine titration CSP plots (#44) (@chriswaudby) Read titration2d concentrations from NMR sample metadata (#45) (@chriswaudby)
