Edward A. Berry wrote:
http://www.computerhistory.org/revolution/timeline
And this paper describes their use of a digital computer as if it were rather
routine:
Sternberg, J., Stillo, H. & Schwendeman, R. (1960). Spectrophotometric Analysis
of Multicomponent Systems Using the
Least Squares Method in Matrix Form. Analytical Chemistry 32, 84-90.
Well, not exactly routine by today's standards. I was going by memory- actual
description is:
"The matrix inversions were . . . carried out on the MISTIC Computer at Michigan
State University."
"The assistance of Susann Brimmer in carrying out the calculations on the MISTIC
computer is gratefully acknowledged."