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I have a question to ask about the interpretation of the PCA result.

The context concerns biological samples (spectroscopically analyzed) divided into treated and untreated samples (control)

If the first principal components describe only a small part of the variance (eg 15-16%) it means that they are not able to represent the entire variance of the system. If no main component can explain a good part of the variance of the system, can it be said that no predictor has a strong influence on the system and that therefore no strong differences are observed between a treated and untreated?

I honestly believe I cannot draw this conclusion. I think that "low variance" explained means that the items are not sufficient to explain the model.

Thank you!

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  • $\begingroup$ Welcome to CrossValidated! Could you explain a bit what you mean by predictors in this context? Is it like you first run PCA on the whole dataset, and then try to predict one of them based on group membership ($PC_1 = \beta_0 + \beta_1 Pred_1 + ... + \beta_g Group + \epsilon$), or $Group = logit(\beta_0 + \beta_1 PC_1 + \beta_2 PC_2 ... + \epsilon)$ or something else? $\endgroup$
    – psyguy
    Commented Aug 3, 2022 at 8:08
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    $\begingroup$ I apologize for the wrong terminology. I used the term predictors, but I think it was more correct "variables". Yes, I have run PCA with the whole dataset and then predict on group membership $\endgroup$ Commented Aug 3, 2022 at 8:33
  • $\begingroup$ May I ask what kind of spectroscopy? $\endgroup$
    – cbeleites
    Commented Aug 3, 2022 at 13:42
  • $\begingroup$ The spectroscopy is Mass Spectroscopy, I use TIC spectra in full scan. $\endgroup$ Commented Aug 4, 2022 at 13:07

3 Answers 3

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Based on your comment, I believe there could be two, not necessarily related, things at play:

  1. Your principal components do not explain enough of the variance; and
  2. Your groups cannot be distinguished from each other given PCs.

The first issue may arise when your data is "spherical", i.e., when the off-diagonal elements of your variance-covariance matrix (covariances) are zero or very small compared to the diagonal elements (variances). In this case, rotating the data space (as PCA does) will not help you increase variance in a new direction. Furthermore, if the space is high-dimensional, in the case of spherical distribution, the first few PCs capture a very small proportion of the total variance.

As a demonstration, I simulated two multivariate distributions, one with a random variance-covariance matrix (with non-zero covariances; x.1), and one with a diagonal variance-covariance matrix (with zero covariances; x.2)


set.seed(2022-08-03)

N <- 1000
d <- 5

## MvN with a random variance-covariance matrix
A <- matrix(runif(d ^ 2) * 2 - 1,
            ncol = d)
Sigma <- t(A) %*% A
# diag(Sigma) <- diag(Sigma)*0.95

x.1 <- mnormt::rmnorm(N,
                      rep(0, d),
                      Sigma)

## MvN with a diagonal variance-covariance matrix
x.2 <- mnormt::rmnorm(N,
                      rep(0, d),
                      diag(runif(d)))

Here are the distributions of the x.1 and its 5 principal components:

enter image description here

As you can see, the PCA algorithm rotates the data such that the PCs are uncorrelated. Looking at the (commulative) variances explained by PCs is illuminating:

                       RC1  RC2  RC3  RC4  RC5
SS loadings           2.49 1.25 1.11 0.09 0.07
Proportion Var        0.50 0.25 0.22 0.02 0.01
Cumulative Var        0.50 0.75 0.97 0.99 1.00
Proportion Explained  0.50 0.25 0.22 0.02 0.01
Cumulative Proportion 0.50 0.75 0.97 0.99 1.00

Which shows that the first component(s) have higher contributions to explain the variance, and the first 3 PCs capture decent amounts of the total variance: respectively, 50, 25, and 22%; in total 97%.

On the other hand, if the raw data has no covariances (x.2), the PCA rotation does not make much of a difference:

enter image description here

For x.2, the principal components capture the same amount of variance (here: $\frac{1}{d} = 0.2$):

                      RC1 RC2 RC4 RC3 RC5
SS loadings           1.0 1.0 1.0 1.0 1.0
Proportion Var        0.2 0.2 0.2 0.2 0.2
Cumulative Var        0.2 0.4 0.6 0.8 1.0
Proportion Explained  0.2 0.2 0.2 0.2 0.2
Cumulative Proportion 0.2 0.4 0.6 0.8 1.0

Thus, the first 3 PC3 only explain 60% of the variance in the data.

As the dimensionality of the data increases, the proportion of variance explained by the first components of x.2 decreases faster than x.1.

You can verify this if you increase dimensionality of the simulated data (say, d <- 10), and look at the PCA outcomes (specifically, Proportion Var and Cumulative Var of the first three PCs) for the new x.1:

                       RC1  RC2  RC3  RC4  RC5
SS loadings           2.88 2.43 2.41 2.30 2.09
Proportion Var        0.14 0.12 0.12 0.11 0.10
Cumulative Var        0.14 0.27 0.39 0.50 0.61
Proportion Explained  0.24 0.20 0.20 0.19 0.17
Cumulative Proportion 0.24 0.44 0.64 0.83 1.00

And the new x.2:

                       RC1  RC5  RC4  RC3  RC2
SS loadings           1.20 1.19 1.18 1.16 1.15
Proportion Var        0.06 0.06 0.06 0.06 0.06
Cumulative Var        0.06 0.12 0.18 0.24 0.29
Proportion Explained  0.20 0.20 0.20 0.20 0.20
Cumulative Proportion 0.20 0.41 0.61 0.80 1.00

The second issue is because your groups are not linear separable in the base space (raw data) or the PCA reduced space. A very simple example of this is when the means are close to each other.

To figure this out, I would suggest making and eyeballing pairplots of yor raw and reduced data, colored per group. I believe this tutorial will help you in making such plots.

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  • $\begingroup$ Thank you, very useful to understand it $\endgroup$ Commented Aug 4, 2022 at 12:54
  • $\begingroup$ Do not believe that "spherical" noise is partly to be "tolerated" for this type of data (in this case). A large number of variables enter the system, each one corresponding to a different peak. Since there is no correlation between one peak and another, is it not plausible (net of background noise) that the variables are distributed over a "sphere" and not towards diagonals? Thank you! $\endgroup$ Commented Aug 6, 2022 at 17:40
  • $\begingroup$ I'm afraid I know nothing about spectroscopy and what your data consists of. To check for sphericity I'd suggest you look at the pair-wise scatterplots (like the ones I made above), which would be very helpful. You may also spot that the data is not linearly separable if you further color the points based on their group assignments. $\endgroup$
    – psyguy
    Commented Aug 9, 2022 at 15:16
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can it be said that no predictor has a strong influence on the system

no. You could have strong influence, but in a way that cannot be well approximated linearly.

Imagine a situation where controls have a certain variabiliy, and treatment consistently and strongly reduces this variability, but does not shift the mean.

no strong differences are observed between a treated and untreated?

Again, no, see above. But even within the subset of linear differences, the difference due to treatment may be strong in an application sense, but still overwhelmed by noise from all kinds of sources.


(Close to) spherical noise as discussed by @psyguy in spectroscopy often points to instrument noise. One big advantage we have in spectroscopy is that you can have a look at the loadings from a spectroscopic point of view. If instrument noise indeed dominates, already the first PC loadings should look very noisy and not like spectra.

If they look like spectra, your spectroscopic knowledge may suggest what their meaning is, and that in turn may help to find out why you don't see the diffrence you are looking for.

Other noise sources (so-called chemical noise) often have a structure and lead to distinct loadings.


There is nothing very special in the treatment not showing up in the first few PCs, that is often the case for spectroscopic raw data. Fortunately, for many kinds of spectroscopy, we do know important influencing factors for the signal and can often correct them e.g. in appropriate pre-processing. This will lower total variance, and (hopefully) keep the control - treatment difference, thus enhancing the signal-to-noise-ratio wrt. the application.

OTOH, applying the wrong pre-processing can clean the signal out of your data, leaving only noise and thus also lead to a situation like you describe...

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  • $\begingroup$ Thank you so much! The situation is now clear, I suspected that I could no longer draw from such conclusions. My analysis suffers from a lot of noise, in fact the first component loadings don't appear as spectra. Certainly it is a pre-processing problem, do you have any advice about this? I use a XCMS software for non linear retention time allignment. $\endgroup$ Commented Aug 4, 2022 at 12:52
  • $\begingroup$ Do not believe that "spherical" noise is partly to be "tolerated" for this type of data (in this case). A large number of variables enter the system, each one corresponding to a different peak. Since there is no correlation between one peak and another, is it not plausible (net of background noise) that the variables are distributed over a "sphere" and not towards diagonals? Thank you! $\endgroup$ Commented Aug 6, 2022 at 17:35
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    $\begingroup$ @Francesco: a good pre-processing strategy is adapted to data-generation process ([GC?-]MS), application question and the intended modeling. I have no particular expertise on chemometric analysis of MS data (I'm on the optical spectroscopy side), however, I'd expect digging into this to be fully grown consulting job. That is, if it isn't something obvious like normalization killing your analyte signal... $\endgroup$
    – cbeleites
    Commented Aug 6, 2022 at 18:01
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    $\begingroup$ For MS data, I'd expect Poisson noise or something similar since it's count-type data, i.e. variance increases proportional to peak intensity. The counting noise should in the easiest case be independent between different m/z channels (though dependence may be introduced by more sophisticated calculations by the instrument software). This would mean uncorrelated noise but not spherical but elliptical due to different peak intensities. $\endgroup$
    – cbeleites
    Commented Aug 6, 2022 at 18:05
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    $\begingroup$ Oh, one more pre-processing step that would not kill your analyte signal but blow up noise all around it: if you variance scale spectroscopic data, then the instrument noise should still be uncorrelated, but now spherical instead of elliptical. But this is achieved by amplifying originally (absolute) low noise of all the m/z channels/variates that are baseline only until it has the same variance your analyte peaks exhibit. This may severely hamper or downright drown the analyte signal. $\endgroup$
    – cbeleites
    Commented Aug 6, 2022 at 18:08
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If the variance is "low" in every PC then you can conclude that no linear combination of variables can explain much variability, and this does include individual variables also since if you set all loadings to 0 except for 1 variable then this is equal to using only that variable.

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