`m_prcomp` Performs a multiway principal components analysis on a given
two-dimensional chromatograms and returns the results as object of class
MPCA.
Before to perform the calculation, each given chromatogramas are unfolded
to a single dimension. All chromatograms are merged and principal component
analysis is performed with the built-in prcomp function.
The print method for these objects prints the summary of the analysis.
This algorithm was first presented by (Wold et al. 1987)
.
Arguments
- chrom
Multiple chromatograms read or batch aligned
- center
A logical value indicating whether the variables should be shifted to be zero centered. FALSE is set by default.
- scale
a logical value indicating whether the variables should be scaled to have unit variance before the analysis takes place. The default is FALSE.
- npcs
an integer indicating how many principals components are desired to maintain. The default is 3 principal components.
- ...
Other arguments passed to
prcompfunction.
Value
MPCA returns a list whit class "MPCA" containing the summary of the analysis, the scores matrix, unfolded loadings, and the metadata if it was provided when chromatograms were joined.
References
Wold S, Geladi P, Esbensen K, Öhman J (1987). “Multi-way principal components- and PLS-analysis.” Journal of Chemometrics, 1(January 1986), 41--56.
Examples
data(MTBLS579)
# \donttest{
# Perform multiway principal component analysis
MTBLS579_mpca <- m_prcomp(MTBLS579, center = TRUE)
# Print MPCA summary
print(MTBLS579_mpca)
#> An object of class "MPCA"
#> Slot "scores":
#> PC1 PC2 PC3 PC4 PC5 PC6
#> 08GB -2508140.9 -937066.4 40646.55 -2.224940e-08 -2.943485e-09 -6.283813e-09
#> 09GB -2508140.9 -937066.4 40646.55 -2.224940e-08 -2.943485e-09 -6.283813e-09
#> 14GB -1784822.7 1558957.2 -749416.56 -1.439727e-08 -1.505606e-09 -3.743423e-09
#> 29GB 3261796.0 -336025.7 -221006.79 2.698099e-08 3.918622e-09 9.563252e-09
#> 34GB 3261796.0 -336025.7 -221006.79 2.698099e-08 3.918622e-09 9.563252e-09
#> 24GB 277512.5 987227.1 1110137.04 3.789541e-09 -5.898144e-10 3.026344e-10
#>
#> Slot "summary":
#> $summary
#> Importance of components:
#> PC1 PC2 PC3 PC4 PC5
#> Standard deviation 2.725e+06 1.038e+06 6.156e+05 5.93e-09 1.674e-09
#> Proportion of Variance 8.360e-01 1.213e-01 4.268e-02 0.00e+00 0.000e+00
#> Cumulative Proportion 8.360e-01 9.573e-01 1.000e+00 1.00e+00 1.000e+00
#> PC6
#> Standard deviation 2.822e-10
#> Proportion of Variance 0.000e+00
#> Cumulative Proportion 1.000e+00
#>
#>
#> Slot "groups":
#> Names Type
#> 1 08GB S. typhy Carriege
#> 2 09GB S. typhy Carriege
#> 3 14GB S. typhy Carriege
#> 4 29GB Control
#> 5 34GB Control
#> 6 24GB Control
#>
#> Slot "loadings":
#> $loadings
#> $loadings$PC1
#> [1] -2.860868e-03 -3.356134e-03 -2.967741e-03 -2.759171e-03 -2.712950e-03
#> [6] -3.072235e-03 -3.353915e-03 -3.652121e-03 -3.188450e-03 -2.186137e-03
#> [11] -2.687169e-03 -3.893356e-03 -3.563480e-03 -3.729921e-03 -4.066643e-03
#> [16] -3.914164e-03 -3.934006e-03 -4.323378e-03 -3.977766e-03 -3.603020e-03
#> [21] -3.079270e-03 -3.437718e-03 -3.344169e-03 -3.466593e-03 -3.630204e-03
#> [26] -3.044154e-03 -3.180636e-03 -3.185116e-03 -4.326244e-03 -3.629731e-03
#> [31] -3.521510e-03 -3.091205e-03 -4.119306e-03 -3.641067e-03 -3.314410e-03
#> [36] -3.433727e-03 -3.120552e-03 -3.399479e-03 -3.661181e-03 -3.392817e-03
#> [41] -4.019478e-03 -3.858708e-03 -3.410202e-03 -3.231757e-03 -3.964578e-03
#> [46] -3.378675e-03 -3.161598e-03 -3.274168e-03 -3.205793e-03 -3.236063e-03
#> [51] -3.333455e-03 -2.686314e-03 -3.908682e-03 -3.921894e-03 -3.630874e-03
#> [56] -3.481876e-03 -2.474479e-03 -2.543004e-03 -3.677323e-03 -3.931660e-03
#> [61] -3.261124e-03 -4.178961e-03 -3.548170e-03 -3.997455e-03 -3.766434e-03
#> [66] -3.576451e-03 -2.993957e-03 -3.780729e-03 -3.905868e-03 -3.987911e-03
#> [71] -3.941021e-03 -3.907699e-03 -3.522258e-03 -3.607777e-03 -3.229900e-03
#> [76] -3.929098e-03 -3.642894e-03 -3.649376e-03 -4.544497e-03 -4.130415e-03
#> [81] -4.108897e-03 -3.588852e-03 -3.471247e-03 -4.094714e-03 -3.240253e-03
#> [86] -3.627182e-03 -3.895745e-03 -3.580702e-03 -3.633145e-03 -3.370929e-03
#> [91] -3.496445e-03 -3.638312e-03 -3.811905e-03 -4.023955e-03 -3.878360e-03
#> [96] -3.278404e-03 -3.858079e-03 -3.373026e-03 -3.518616e-03 -3.120501e-03
#> [101] -3.996360e-03 -4.097266e-03 -4.326437e-03 -4.343059e-03 -3.683717e-03
#> [106] -4.206100e-03 -4.701904e-03 -4.579934e-03 -4.719439e-03 -4.425529e-03
#> [111] -4.260638e-03 -4.267172e-03 -4.042318e-03 -4.549550e-03 -4.478462e-03
#> [116] -3.880449e-03 -4.648558e-03 -5.109439e-03 -5.089577e-03 -4.800824e-03
#> [121] -4.610935e-03 -3.119553e-03 -3.684444e-03 -3.232697e-03 -3.062986e-03
#> [126] -3.064421e-03 -3.268812e-03 -3.727365e-03 -4.093751e-03 -3.330300e-03
#> [131] -2.280539e-03 -2.801383e-03 -3.885574e-03 -3.499486e-03 -3.621787e-03
#> [136] -4.414826e-03 -4.179220e-03 -4.238571e-03 -4.617222e-03 -4.093051e-03
#> [141] -3.751227e-03 -3.365393e-03 -3.623742e-03 -3.673528e-03 -3.604324e-03
#> [146] -3.733974e-03 -3.152625e-03 -3.356375e-03 -3.467309e-03 -4.560990e-03
#> [151] -3.865181e-03 -3.415916e-03 -3.435979e-03 -3.952780e-03 -3.521617e-03
#> [156] -3.308688e-03 -3.459817e-03 -3.403559e-03 -3.729885e-03 -3.870132e-03
#> [161] -3.387078e-03 -3.781884e-03 -3.499456e-03 -3.011323e-03 -3.135216e-03
#> [166] -3.955727e-03 -3.405865e-03 -3.262773e-03 -3.285092e-03 -3.271376e-03
#> [171] -3.016860e-03 -3.083799e-03 -2.510360e-03 -3.650472e-03 -3.800564e-03
#> [176] -3.357803e-03 -3.431315e-03 -2.616569e-03 -2.432853e-03 -3.554405e-03
#> [181] -3.876814e-03 -3.090499e-03 -3.823381e-03 -3.109578e-03 -4.224544e-03
#> [186] -3.855306e-03 -3.863150e-03 -3.141055e-03 -3.780069e-03 -3.913789e-03
#> [191] -3.971190e-03 -4.311563e-03 -4.059197e-03 -3.574827e-03 -3.860827e-03
#> [196] -3.386467e-03 -3.843879e-03 -3.805407e-03 -3.407048e-03 -4.443710e-03
#> [201] -3.911773e-03 -4.074647e-03 -3.708220e-03 -3.399312e-03 -4.146424e-03
#> [206] -3.510441e-03 -3.906248e-03 -4.108679e-03 -3.632015e-03 -3.940962e-03
#> [211] -3.542301e-03 -3.853378e-03 -3.977987e-03 -4.231648e-03 -4.393896e-03
#> [216] -4.177297e-03 -3.108146e-03 -3.776808e-03 -3.434707e-03 -3.460215e-03
#> [221] -3.256131e-03 -4.005599e-03 -4.023088e-03 -4.385560e-03 -4.303280e-03
#> [226] -3.966811e-03 -4.451925e-03 -4.500066e-03 -4.526118e-03 -4.518649e-03
#> [231] -4.608143e-03 -4.313804e-03 -4.152659e-03 -4.152260e-03 -4.751997e-03
#> [236] -4.753913e-03 -4.148374e-03 -4.449647e-03 -4.988153e-03 -4.797239e-03
#> [241] -4.623286e-03 -4.662643e-03 -2.859155e-03 -3.278731e-03 -2.969680e-03
#> [246] -2.789785e-03 -2.677958e-03 -3.030842e-03 -3.284047e-03 -3.877793e-03
#> [251] -3.256563e-03 -2.128018e-03 -2.727787e-03 -3.795625e-03 -3.508244e-03
#> [256] -3.662205e-03 -4.051745e-03 -3.837249e-03 -4.023737e-03 -4.424783e-03
#> [261] -3.861399e-03 -3.602435e-03 -3.183274e-03 -3.459692e-03 -3.384098e-03
#> [266] -3.511259e-03 -3.607844e-03 -2.910792e-03 -3.090475e-03 -3.203238e-03
#> [271] -4.453760e-03 -3.598857e-03 -3.126991e-03 -3.250651e-03 -4.072585e-03
#> [276] -3.535969e-03 -3.396326e-03 -3.460407e-03 -2.940473e-03 -3.428836e-03
#> [281] -3.482524e-03 -3.351186e-03 -4.048229e-03 -3.826746e-03 -3.355633e-03
#> [286] -3.337850e-03 -3.870525e-03 -3.219603e-03 -3.133208e-03 -3.211207e-03
#> [291] -3.329158e-03 -3.037008e-03 -3.424753e-03 -3.089479e-03 -4.009177e-03
#> [296] -4.044097e-03 -3.396479e-03 -3.494041e-03 -2.729520e-03 -2.687296e-03
#> [301] -3.552927e-03 -3.900519e-03 -3.218187e-03 -4.010926e-03 -3.169690e-03
#> [306] -4.127824e-03 -3.654927e-03 -3.492614e-03 -2.984535e-03 -3.862980e-03
#> [311] -3.797824e-03 -3.905921e-03 -3.974813e-03 -3.935522e-03 -3.624424e-03
#> [316] -3.646736e-03 -3.284132e-03 -3.845618e-03 -3.739461e-03 -3.772779e-03
#> [321] -4.524335e-03 -4.117761e-03 -4.227816e-03 -3.606480e-03 -3.514304e-03
#> [326] -4.041409e-03 -3.223427e-03 -3.517016e-03 -3.931387e-03 -3.502658e-03
#> [331] -3.723240e-03 -3.327860e-03 -3.269029e-03 -3.784064e-03 -3.996711e-03
#> [336] -4.242036e-03 -3.919409e-03 -2.999110e-03 -3.846475e-03 -3.439101e-03
#> [341] -3.388012e-03 -3.345791e-03 -4.173088e-03 -3.972646e-03 -4.213448e-03
#> [346] -3.990071e-03 -3.532417e-03 -4.256365e-03 -4.717246e-03 -4.626553e-03
#> [351] -4.647100e-03 -4.505983e-03 -4.333646e-03 -4.172196e-03 -3.934884e-03
#> [356] -4.580611e-03 -4.621774e-03 -4.046311e-03 -4.470771e-03 -5.074349e-03
#> [361] -5.056685e-03 -4.878367e-03 -4.826353e-03 -2.902411e-03 -3.669929e-03
#> [366] -3.112054e-03 -3.162086e-03 -2.861126e-03 -3.404153e-03 -3.449384e-03
#> [371] -3.852867e-03 -3.370027e-03 -2.143440e-03 -2.845070e-03 -4.044648e-03
#> [376] -3.537577e-03 -3.771400e-03 -4.332282e-03 -4.084738e-03 -4.155318e-03
#> [381] -4.465598e-03 -4.001812e-03 -3.664531e-03 -3.497688e-03 -3.676394e-03
#> [386] -3.727756e-03 -3.640946e-03 -3.884613e-03 -3.218608e-03 -3.572622e-03
#> [391] -3.530270e-03 -4.688157e-03 -3.747282e-03 -3.315119e-03 -3.396113e-03
#> [396] -3.987389e-03 -3.408170e-03 -3.493667e-03 -3.661066e-03 -3.301263e-03
#> [401] -3.784716e-03 -3.903048e-03 -3.263992e-03 -3.859122e-03 -3.416691e-03
#> [406] -3.063620e-03 -3.418241e-03 -3.767493e-03 -3.365725e-03 -3.256364e-03
#> [411] -3.160097e-03 -3.285881e-03 -3.115756e-03 -3.245792e-03 -2.775896e-03
#> [416] -3.608925e-03 -3.672833e-03 -3.386170e-03 -3.456053e-03 -2.789091e-03
#> [421] -2.688905e-03 -3.697714e-03 -3.744739e-03 -3.133231e-03 -3.801828e-03
#> [426] -3.100427e-03 -4.182217e-03 -3.665500e-03 -3.710526e-03 -3.114236e-03
#> [431] -3.764061e-03 -3.719319e-03 -4.005189e-03 -4.133015e-03 -4.034502e-03
#> [436] -3.510778e-03 -3.607744e-03 -3.539906e-03 -3.862317e-03 -3.535194e-03
#> [441] -3.482755e-03 -4.061987e-03 -3.889588e-03 -4.094807e-03 -3.668337e-03
#> [446] -3.512153e-03 -4.200363e-03 -3.522399e-03 -3.832329e-03 -4.203122e-03
#> [451] -3.771161e-03 -4.027231e-03 -3.716016e-03 -3.749453e-03 -3.998876e-03
#> [456] -4.458225e-03 -4.517226e-03 -4.206410e-03 -3.045997e-03 -3.888190e-03
#> [461] -3.574778e-03 -3.320035e-03 -3.320230e-03 -4.134030e-03 -3.942704e-03
#> [466] -4.513218e-03 -4.267687e-03 -3.721307e-03 -4.379767e-03 -4.463604e-03
#> [471] -4.423239e-03 -4.840994e-03 -4.461233e-03 -4.522107e-03 -4.193294e-03
#> [476] -4.401928e-03 -4.759773e-03 -4.765672e-03 -4.259908e-03 -4.522041e-03
#> [481] -4.988564e-03 -4.708699e-03 -4.795329e-03 -4.705263e-03 -2.844755e-03
#> [486] -3.243332e-03 -3.077264e-03 -2.758397e-03 -2.708522e-03 -3.299641e-03
#> [491] -3.172537e-03 -3.667622e-03 -3.480256e-03 -2.213716e-03 -2.684755e-03
#> [496] -3.938650e-03 -3.464320e-03 -3.834082e-03 -3.831672e-03 -4.023250e-03
#> [501] -3.917917e-03 -4.197488e-03 -3.613509e-03 -3.465100e-03 -3.297736e-03
#> [506] -3.477596e-03 -3.465816e-03 -3.468045e-03 -3.766272e-03 -2.938136e-03
#> [511] -3.261096e-03 -3.133283e-03 -4.341734e-03 -3.555888e-03 -2.934012e-03
#> [516] -3.237345e-03 -3.990146e-03 -3.673727e-03 -3.616491e-03 -3.553994e-03
#> [521] -3.091178e-03 -3.512846e-03 -3.549466e-03 -3.539984e-03 -4.210868e-03
#> [526] -3.761736e-03 -3.274971e-03 -3.297634e-03 -3.819294e-03 -3.161148e-03
#> [531] -2.907130e-03 -3.240174e-03 -3.302454e-03 -3.258866e-03 -3.413049e-03
#> [536] -3.128186e-03 -3.702432e-03 -4.025215e-03 -3.591735e-03 -3.430749e-03
#> [541] -2.800489e-03 -2.611414e-03 -3.562961e-03 -3.875412e-03 -3.254986e-03
#> [546] -3.941211e-03 -3.375929e-03 -4.226755e-03 -3.863150e-03 -3.556640e-03
#> [551] -2.863539e-03 -3.855492e-03 -3.741222e-03 -4.034362e-03 -4.003945e-03
#> [556] -3.877730e-03 -3.486966e-03 -3.384845e-03 -3.291273e-03 -3.708800e-03
#> [561] -3.351746e-03 -3.649845e-03 -4.274926e-03 -3.969097e-03 -4.183883e-03
#> [566] -3.661974e-03 -3.546242e-03 -3.965027e-03 -3.440929e-03 -3.808205e-03
#> [571] -3.937676e-03 -3.521609e-03 -3.816055e-03 -3.458112e-03 -3.360821e-03
#> [576] -3.625414e-03 -3.988941e-03 -4.197426e-03 -4.128718e-03 -3.166893e-03
#> [581] -3.944912e-03 -3.325482e-03 -3.425206e-03 -3.236785e-03 -4.167143e-03
#> [586] -3.800277e-03 -4.217020e-03 -4.150525e-03 -3.593519e-03 -4.113792e-03
#> [591] -4.564277e-03 -4.787475e-03 -4.650372e-03 -4.354845e-03 -4.472229e-03
#> [596] -4.033967e-03 -4.085149e-03 -4.620513e-03 -4.733607e-03 -4.101591e-03
#> [601] -4.415664e-03 -5.217442e-03 -4.942585e-03 -4.970103e-03 -4.772205e-03
#> [606] -3.126099e-03 -3.634486e-03 -3.319785e-03 -3.076416e-03 -2.967154e-03
#> [611] -3.568120e-03 -3.427890e-03 -3.933165e-03 -3.570118e-03 -2.290191e-03
#> [616] -2.670354e-03 -4.138347e-03 -3.591339e-03 -3.937896e-03 -4.140428e-03
#> [621] -4.221347e-03 -4.127909e-03 -4.504149e-03 -3.829759e-03 -3.845971e-03
#> [626] -3.483509e-03 -3.634392e-03 -3.792145e-03 -3.809977e-03 -4.010330e-03
#> [631] -3.066477e-03 -3.615283e-03 -3.426635e-03 -4.399147e-03 -3.874168e-03
#> [636] -3.440237e-03 -3.491749e-03 -4.035057e-03 -3.478143e-03 -3.450484e-03
#> [641] -3.631505e-03 -3.383091e-03 -3.747573e-03 -3.939556e-03 -3.449962e-03
#> [646] -3.872700e-03 -3.539705e-03 -3.101584e-03 -3.169804e-03 -3.864714e-03
#> [651] -3.249241e-03 -3.143877e-03 -3.408366e-03 -3.253111e-03 -3.289009e-03
#> [656] -3.202494e-03 -2.825253e-03 -3.469386e-03 -3.695445e-03 -3.605781e-03
#> [661] -3.293998e-03 -2.752033e-03 -2.679624e-03 -3.544980e-03 -3.628639e-03
#> [666] -2.962400e-03 -3.638959e-03 -3.116314e-03 -4.094564e-03 -3.812300e-03
#> [671] -3.771792e-03 -2.847082e-03 -3.857979e-03 -3.665239e-03 -4.145517e-03
#> [676] -4.127378e-03 -3.864438e-03 -3.536496e-03 -3.680681e-03 -3.484235e-03
#> [681] -3.785082e-03 -3.501158e-03 -3.562558e-03 -4.189763e-03 -3.772612e-03
#> [686] -3.897446e-03 -3.734765e-03 -3.526662e-03 -4.136848e-03 -3.613234e-03
#> [691] -4.028447e-03 -3.943943e-03 -3.869448e-03 -3.914762e-03 -3.629774e-03
#> [696] -3.697977e-03 -4.046126e-03 -4.261265e-03 -4.384038e-03 -4.398125e-03
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