This is a great question.
What you are interested in is understanding the time dependent behavior of the spectrum of these instruments.
There is a lot of physics involved in this, so what you get here may be quite watered down.
First there is a set of natural harmonics related to the vibrating components of system. For the guitar each note created by the string under tension will have a fundamental tone (the actual letter name of the note assuming it is in tune) and a sequence (theoretically infinite) of harmonics that obey fn = n*f1, n = 1, 2, 3, ..., infinity. These are the natural resonant frequencies supported by the vibrator.
The human attack of the instrument determines how much of each harmonic is initially present in the waveform. This is a "simple" application of initial conditions to the shape profile or velocity profile of the string or reed, etc.
As an example, if you pull a string at the center point and release it from rest the initial shape would be close to an isosceles triangle. Any harmonic with a node at the mid point will be missing from the spectrum (n = even). Pluck it somewhere else and you will get a different set of harmonics.
If you can get a list of the harmonics and their relative strength and relative phase in a book you will be in good shape to start modeling sounds.
But... Over time damping will cause the higher harmonics to decay leaving a different spectrum over time. This is, in my opinion, where a lot of sound engineers neglect physics. You need to model the evolution of the spectrum over time with the correct physics to get a sound that really sounds like the instrument.
There are a lot of books out there that provide a nice starting point. Physics and the Sound of Music by Rigden, any book on sound waves and vibration, several on musical instrument construction and analysis by Fletcher and Rossing.
I have modeled musical instrument sounds using software and imo they are pretty accurate, despite what has been said about the state of the art. Perhaps I should market my tone generators.
If modeling the physics is beyond the scope of your project you could sample the instrument, do a spectral analysis on it and get the info right from the data. It may not ever sound perfect but it may sound good enough.