diff --git a/docs/src/types_structs.md b/docs/src/types_structs.md index 112094b..8d062ad 100644 --- a/docs/src/types_structs.md +++ b/docs/src/types_structs.md @@ -20,6 +20,8 @@ SR CPMG PFG IRCPMG +SRCPMG +CPMGCPMG ``` ## Inversion solvers diff --git a/example_data/spinsolve_txt/CPMGCPMG/T2T2.dat b/example_data/spinsolve_txt/CPMGCPMG/T2T2.dat new file mode 100644 index 0000000..9809eb3 --- /dev/null +++ b/example_data/spinsolve_txt/CPMGCPMG/T2T2.dat @@ -0,0 +1,40 @@ 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diff --git a/example_data/spinsolve_txt/CPMGCPMG/acqu.par b/example_data/spinsolve_txt/CPMGCPMG/acqu.par new file mode 100644 index 0000000..6d051a9 --- /dev/null +++ b/example_data/spinsolve_txt/CPMGCPMG/acqu.par @@ -0,0 +1,53 @@ +90Amplitude1H = -6 +180Amplitude1H = 0 +accumulate = "yes" +acqTime = 0.032 +autoPhase = "yes" +b1Freq1H = 44.081126099999999 +bandwidth = 1000 +bigDelta = 200 +dataDirectory = "C:\Users\Lab\Desktop\Yiheng Xiao\2026\02\09" +dummyEchoes = 0 +dummyScans = 1 +duration = 140.254 +duration = 5248.1844068998471 +durSpoil = 2 +dwellTime = 1 +echoShift = 0 +echoTime = 135 +experiment = "T2T2" +expName = "260209-045705 T2T2 (80%-water-200)" +flatFilter = "no" +gSpoil = 100 +incExpNr = "yes" +logspace = "yes" +maxEcho = 200 +minEcho = 0.1 +minEchoSteps = 8 +nrEchoes = 512 +nrEchoSteps = 40 +nrPnts = 32 +nrScans = 32 +nucleus = "1H-1H" +percentageCompleted = 100 +percentageCompleted = 100 +phaseMethod = "minsd" +pulseLength1H = 18 +repTime = 4000 +rxChannel = "1H" +rxGain = 28 +rxPhase = 0 +saveData = "true" +smoothFactor = 1 +softwareVersion = "2.01.18" +specID = "SPA1722" +specType = "P43Grad" +useEndDelay = 1 +usePhaseCycle = "yes" +useStartDelay = 0 +x_maximum = 1000 +x_minimum = 1 +x_steps = 50 +y_maximum = 1000 +y_minimum = 1 +y_steps = 50 diff --git a/ext/gui_2D.jl b/ext/gui_2D.jl index e1fcf17..192fa48 100644 --- a/ext/gui_2D.jl +++ b/ext/gui_2D.jl @@ -83,20 +83,24 @@ function Makie.plot!(fig::Union{Makie.Figure,Makie.GridPosition}, res::NMRInvers x = res.X_indirect y = res.X_direct - xlbl = if seq == IRCPMG + xlbl = if seq in (IRCPMG, SRCPMG) L"T_1 \, \textrm{(s)}" elseif seq == PFGCPMG L"D \, \textrm{(m^2/s)}" + elseif seq == CPMGCPMG + L"T_{2A} \,\textrm{(s)}" end - ylbl = if seq in [IRCPMG, PFGCPMG] + ylbl = if seq in (IRCPMG, SRCPMG, PFGCPMG) L"T_2 \,\textrm{(s)}" + elseif seq == CPMGCPMG + L"T_{2B} \,\textrm{(s)}" end - x_low = seq == IRCPMG ? exp10(floor(log10(min(x[1],y[1])))) : exp10(floor(log10(x[1]))) - x_high = seq == IRCPMG ? exp10(ceil(log10(max(x[end],y[end])))) : exp10(ceil(log10(x[end]))) - y_low = seq == IRCPMG ? exp10(floor(log10(min(x[1],y[1])))) : exp10(floor(log10(y[1]))) - y_high = seq == IRCPMG ? exp10(ceil(log10(max(x[end],y[end])))) : exp10(ceil(log10(y[end]))) + x_low = seq in (IRCPMG, SRCPMG, CPMGCPMG) ? exp10(floor(log10(min(x[1],y[1])))) : exp10(floor(log10(x[1]))) + x_high = seq in (IRCPMG, SRCPMG, CPMGCPMG) ? exp10(ceil(log10(max(x[end],y[end])))) : exp10(ceil(log10(x[end]))) + y_low = seq in (IRCPMG, SRCPMG, CPMGCPMG) ? exp10(floor(log10(min(x[1],y[1])))) : exp10(floor(log10(y[1]))) + y_high = seq in (IRCPMG, SRCPMG, CPMGCPMG) ? exp10(ceil(log10(max(x[end],y[end])))) : exp10(ceil(log10(y[end]))) gr = fig[1:10, 1:10] = GridLayout() @@ -203,7 +207,7 @@ function draw_on_axes( markers = collect('a':'z') colors = cgrad(:tab10) - if res.seq == IRCPMG + if res.seq in (IRCPMG, SRCPMG, CPMGCPMG) plot_diagonal(axmain,x,y) end @@ -220,11 +224,14 @@ function draw_on_axes( xc = xdist ⋅ x / sum(spo) yc = ydist ⋅ y / sum(spo) - lbl = if res.seq == IRCPMG + lbl = if res.seq in (IRCPMG, SRCPMG) "T₁/T₂ = $(round(wa_indir[i]/wa_dir[i] , digits=1)) \nVolume = $(round(volumes[i] *100 ,digits = 1))%" elseif res.seq == PFGCPMG "D = $(round(wa_indir[i], sigdigits=3)), T₂ = $(round(wa_dir[i], sigdigits=3))\nVolume = $(round(volumes[i] *100 ,digits = 1))%" + elseif res.seq == CPMGCPMG + "T₂ₐ = $(round(wa_indir[i], sigdigits=3)), T₂ᵦ = $(round(wa_dir[i], sigdigits=3))\nVolume = $(round(volumes[i] *100 ,digits = 1))%" + end alphas = 0.83 @@ -342,14 +349,18 @@ function Makie.plot(res::NMRInversions.inv_out_2D) coord_label = Observable("") coord_label[] = "Hover mouse over plot to view coordinates." - xlbl = if res.seq == IRCPMG + xlbl = if res.seq in (IRCPMG, SRCPMG) "T₁" elseif res.seq == PFGCPMG "D" + elseif res.seq == CPMGCPMG + "T₂ₐ" end - ylbl = if res.seq in [IRCPMG, PFGCPMG] + ylbl = if res.seq in (IRCPMG, SRCPMG, PFGCPMG) "T₂" + elseif res.seq == CPMGCPMG + "T₂ᵦ" end on(events(gui).mouseposition) do _ diff --git a/ext/gui_data.jl b/ext/gui_data.jl index 686cbca..12201e0 100644 --- a/ext/gui_data.jl +++ b/ext/gui_data.jl @@ -91,7 +91,7 @@ function Makie.plot(data::NMRInversions.input2D) ax_dir.xlabel = "time (s)" ax_full.xlabel = "time (s)" - if data.seq == IRCPMG + if data.seq in (IRCPMG, SRCPMG, CPMGCPMG) ax_indir.xlabel = "time (s)" ax_full.ylabel = "time (s)" elseif data.seq == PFGCPMG diff --git a/src/import_data.jl b/src/import_data.jl index bb1b234..a4f43a8 100644 --- a/src/import_data.jl +++ b/src/import_data.jl @@ -135,8 +135,8 @@ function read_tnt_de0_times(filename, len::Int) data_length = read(io,Int32) # how much data (in bytes) skip(io, data_length) - readuntil(io, "de0:2") - readuntil(io, "de0:2") + readuntil(io, "de0:2") # 1st instance is not relevant + readuntil(io, "de0:2") # 2nd instance contains data read(io,Int32) # discard this (empty bytes) x = Vector{Float64}(undef,0) while !eof(io) @@ -147,7 +147,15 @@ function read_tnt_de0_times(filename, len::Int) end end if length(x) > 1 - return x[1:len] + if length(x) >= len + return x[1:len] + else + extra_points = len - length(x) + extrapolated = x[end] .* ( (x[end] / x[end-1]) .^ (1:extra_points) ) + @warn "de0:2 points not enough, extrapolating logarithmically \ + to match size of the data." + return [x ; extrapolated] + end else throw("Could not read de0 times.") end @@ -195,7 +203,7 @@ function import_tnt(seq::Type{<:Union{pulse_sequence1D, pulse_sequence2D}}, x = read_tnt_echo_times(filename, length(y), echotime) return autophase(input1D(seq, x, y)) - elseif seq == IRCPMG + elseif seq in (IRCPMG, CPMGCPMG, SRCPMG) data_mat = reshape(y , :, header["actual_points_2d"]) x_dir = read_tnt_echo_times(filename, size(data_mat,1), echotime) @@ -242,6 +250,8 @@ function import_spinsolve(files=pick_multi_file(pwd())) seq = PFG elseif exp == "DT2" seq = PFGCPMG + elseif exp == "T2T2" + seq = CPMGCPMG else error("Unrecognised pulse sequence") end @@ -257,6 +267,10 @@ function import_spinsolve(files=pick_multi_file(pwd())) elseif seq in [PFGCPMG] return spinsolve_read_PFGCPMG(acqufile, datafile) + + elseif seq in [CPMGCPMG] + + return spinsolve_read_CPMGCPMG(acqufile, datafile) end end @@ -327,7 +341,40 @@ function spinsolve_read_PFGCPMG(acqufile, datafile) end +function spinsolve_read_CPMGCPMG(acqufile, datafile) + + n_echoes = parse(Int32 ,read_acqu(acqufile, "nrEchoes")) + t_echo = parse(Float64, read_acqu(acqufile, "echoTime")) * 1e-6 + τ_steps = parse(Int32, read_acqu(acqufile, "nrEchoSteps")) + τ_min = parse(Float64, read_acqu(acqufile, "minEcho")) * 1e-3 + τ_max = parse(Float64, read_acqu(acqufile, "maxEcho")) * 1e-3 + + Raw = readdlm(datafile, ' ') + if size(Raw, 2) == 1 + Raw = readdlm(datafile, ',') + end + + Data = collect(transpose(complex.(Raw[:, 1:2:end], Raw[:, 2:2:end]))) + + ## Make time arrays + # Time array in direct dimension + t_direct = collect(1:n_echoes) * t_echo + + # Time array in direct dimension + if read_acqu(acqufile, "logspace") == "yes" # if log spacing is selected, do log array + + t_indirect = exp10.(range(log10(τ_min), log10(τ_max), τ_steps)) + else # otherwise, do a linear array + + t_indirect = collect(range(τ_min, τ_max, τ_steps)) + end + + # make it so that it's multiples of echotime + #=map!(x -> round(x / t_echo) * t_echo, t_indirect)=# + + return input2D(CPMGCPMG, t_direct, t_indirect, Data) +end export import_geospec """ import_geospec(dir) diff --git a/src/inversion_functions.jl b/src/inversion_functions.jl index 88e3274..ef6dcf4 100644 --- a/src/inversion_functions.jl +++ b/src/inversion_functions.jl @@ -150,10 +150,10 @@ function invert( end if isa(lims2, Type{<:pulse_sequence2D}) - if lims2 == IRCPMG - X_indirect = collect(NMRInversions.logrange(minimum(x_indirect)/7, maximum(x_indirect)*7, 64)) - elseif lims2 == PFGCPMG + if lims2 == PFGCPMG X_indirect = collect(NMRInversions.logrange(minimum(x_indirect)*7, maximum(x_indirect)*10, 64)) + else + X_indirect = collect(NMRInversions.logrange(minimum(x_indirect)/7, maximum(x_indirect)*7, 64)) end elseif isa(lims2, Tuple) X_indirect = exp10.(range(lims2...)) diff --git a/src/kernels.jl b/src/kernels.jl index 7e9d975..5a9f21f 100644 --- a/src/kernels.jl +++ b/src/kernels.jl @@ -139,6 +139,12 @@ function create_kernel(seq::Type{<:pulse_sequence2D}, elseif seq == PFGCPMG K_dir = create_kernel(CPMG, x_direct, X_direct, y = vec(Data[:,1])) K_indir = create_kernel(PFG, x_indirect, X_indirect, y = vec(Data[1,:])) + elseif seq == SRCPMG + K_dir = create_kernel(CPMG, x_direct, X_direct, y = vec(Data[:,end])) + K_indir = create_kernel(SR, x_indirect, X_indirect, y = vec(Data[1,:])) + elseif seq == CPMGCPMG + K_dir = create_kernel(CPMG, x_direct, X_direct, y = vec(Data[:,1])) + K_indir = create_kernel(CPMG, x_indirect, X_indirect, y = vec(Data[1,:])) else error("2D inversion not yet implemented for $(seq)") end @@ -158,7 +164,18 @@ function create_kernel(seq::Type{<:pulse_sequence2D}, g̃ = diag(usv_indir.U[:, si]' * G' * usv_dir.U[:, sj]) Ũ₀ = Array{Float64}(undef, 0, 0) # no such thing as U in this case, it is absorbed by g - Ṽ₀ = repeat(usv_dir.V[:, sj], size(usv_indir.V, 1), 1) .* reshape(repeat(usv_indir.V[:, si]', size(usv_dir.V, 1), 1), ñ, size(usv_indir.V,1)*size(usv_dir.V,1) )' + + Ṽ₀ = zeros(size(usv_indir.V, 1) * size(usv_dir.V, 1), ñ) + for k in 1:ñ + # Get the specific vectors for this significant component + v_indir = usv_indir.V[:, si[k]] + v_dir = usv_dir.V[:, sj[k]] + + # The Kronecker product combines them into a single basis vector + # This represents the joint "space" of both dimensions + Ṽ₀[:, k] = kron(v_indir, v_dir) + end + K̃₀ = Diagonal(s̃) * Ṽ₀' return svd_kernel_struct(K̃₀, g̃, Ũ₀, s̃, Ṽ₀) diff --git a/src/misc.jl b/src/misc.jl index 7e51b71..304d669 100644 --- a/src/misc.jl +++ b/src/misc.jl @@ -102,9 +102,9 @@ function autophase(data::input2D; rotation::Real=0) d = real.(y_phased[1,1] - y_phased[1,end]) - if data.seq in (PFGCPMG,) && d < 0 + if data.seq in (PFGCPMG, CPMGCPMG) && d < 0 return autophase(data, rotation = pi) - elseif data.seq in (IRCPMG,) && d > 0 + elseif data.seq in (IRCPMG, SRCPMG) && d > 0 return autophase(data, rotation = pi) end end @@ -225,7 +225,7 @@ function weighted_averages(r::inv_out_2D; silent::Bool = false) volumes[i] = sum(spo)/sum(z) dir_lbl = ["","s"] - ind_lbl = if r.seq == IRCPMG + ind_lbl = if r.seq in (IRCPMG, SRCPMG) ["","s"] elseif r.seq == PFGCPMG ["", "m²/s"] @@ -235,7 +235,7 @@ function weighted_averages(r::inv_out_2D; silent::Bool = false) display("Selection $(collect('a':'z')[i]) :") display(ind_lbl[1] * " = $(round(wa_indir[i], sigdigits=4)) "*ind_lbl[2]) display(dir_lbl[1] * " = $(round(wa_dir[i], sigdigits=4)) "*dir_lbl[2]) - if r.seq == IRCPMG + if r.seq in (IRCPMG, SRCPMG) display("T₁/T₂ = $(round(wa_indir[i]/wa_dir[i], sigdigits=2)) ") end display("Volume = $(round(volumes[i], sigdigits=4) * 100) %") diff --git a/src/types.jl b/src/types.jl index a22a530..3ce5443 100644 --- a/src/types.jl +++ b/src/types.jl @@ -1,7 +1,7 @@ ## The following are custom types, defined mainly for multiple dispatch purposes export pulse_sequence1D, pulse_sequence2D -export IR, SR, CPMG, PFG, IRCPMG, PFGCPMG +export IR, SR, CPMG, PFG, IRCPMG, SRCPMG, PFGCPMG, CPMGCPMG export alpha_optimizer, regularization_solver abstract type pulse_sequence1D end @@ -44,12 +44,24 @@ It can be used wherever the `seq` argument is required. """ struct IRCPMG <: pulse_sequence2D end +""" +Saturation recovery - CPMG pulse sequence for 2D relaxation experiments (T1-T2). +The direct dimension is the T2, and the indirect dimension is the T1 acquisition times. +It can be used wherever the `seq` argument is required. +""" +struct SRCPMG <: pulse_sequence2D end + """ PFG - CPMG pulse sequence for 2D D-T2 experiments. It can be used wherever the `seq` argument is required. """ struct PFGCPMG <: pulse_sequence2D end +""" +CPMG - CPMG pulse sequence for 2D T2-T2 experiments. +It can be used wherever the `seq` argument is required. +""" +struct CPMGCPMG <: pulse_sequence2D end export regularization_solver diff --git a/test/runtests.jl b/test/runtests.jl index bef063b..0fd63c2 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -31,6 +31,34 @@ function test_artificial_data(seq::Type{<:pulse_sequence1D}, SNR = 100 ; kwargs. #=return f=# end +function T2T2_data() + + x_direct = range(1:5000,500) .* (250 * 1e-6) + x_indirect = logrange(1,5000,32) .* (250 * 1e-6) + X = exp10.(range(-5, 1, 128)) # T range + f = [0.5exp.(-(x+0.7)^2 / 0.2) + exp.(-(x - 1.3)^2 / 1.9) for x in range(-5, 5, length(X))] + + # T2a = 5e-1 + # T2b = 5e-2 + # A = [exp.(-x_direct ./ T2a) exp.(-x_direct ./ T2b)] + # B = [exp.(-x_indirect ./ T2a) exp.(-x_indirect ./ T2b)] + # K = [0.5 0.0 ; + # 0.1 0.4] + + A = create_kernel(CPMG, x_direct, X) + B = create_kernel(CPMG, x_indirect, X) + K = Diagonal(f) # off diagonal peaks are for exchange + + G = A * K * B' + + noise_real = (maximum(G) * 0.01) .* randn(size(G)...) + noise_imag = (maximum(G) * 0.01) .* randn(size(G)...) + + data = input2D(CPMGCPMG, x_direct, x_indirect, complex.(G .+ noise_real, noise_imag)) + + return data +end + function test_artificial_data_2D() #throws errors, needs fixing x_direct = exp10.(range(log10(1e-4), log10(5), 1024)) # acquisition range