The Long, Complicated, Tedious, and Difficult Route to Principal Components: Part VI - (Or, "When you're through reading this set you'll know why it's always done with matrices.") - Spectroscopy
(Or, "When you're through reading this set you'll know why it's always done with matrices.")
Howard Mark
This column is a continuation of the set we have been working on to explain and derive the equations behind principal components
(1–5). As we usually do, when we continue the discussion of a topic through more than one column, we continue the numbering
of equations from where we left off.
Jerome Workman
We also repeat our note that while our basic approach will avoid the use of matrices in the explanations, we will include
the matrix expression corresponding to several of the results we derive. There are several reasons for this, which were given
in the previous columns. It might not always be obvious that a given matrix expression is the decomposition of the algebraic
equations stated. While it might not always be easy to go from the algebra to the matrix notation, it is always possible to
confirm the correspondence by performing the specified matrix operations and seeing that the algebraic expression is recovered.
For some of the more complex expressions, we present a demonstration of the equivalency in an appendix of the column.
By the end of the last column, we showed that putting a constraint on the possible solutions to the problem of finding the
least-square estimator to a set of data led to the inclusion of an extra variable in the variance-covariance matrix, which
we called λ, representing the Lagrange multiplier. Expanding the determinant corresponding to the variance–covariance matrix
gave a polynomial in the Lagrange multiplier; the roots of this polynomial give the values of λ that correspond to the nontrivial
solutions of the original problem. However, that did not give us the function that actually corresponds to that value of λ,
so we still have to determine the function corresponding to those roots, that is the least-square estimator. To do that, we
need to develop the other solution to the problem of finding the solutions to the homogeneous equations (equations 46a–46c).
To determine the function, we note the following result we came up with, along the way to determining the value of λ. By the
end of Part IV (4), we had come to the point of having derived the following set of equations, which we repeat here and for
which we recall that the summations are taken over all the samples:
We begin by expanding the terms involving λ:
And then rearrange the equations:
At this point we have no choice — we have to convert equations 56a–56c to matrix notation in order to see where we're going,
when we get there: