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`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) .

Usage

m_prcomp(chrom, center = FALSE, scale = FALSE, npcs = 3, ...)

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 prcomp function.

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
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