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. Author manuscript; available in PMC: 2020 Jan 10.
Published in final edited form as: J Phys Chem A. 2018 Dec 24;123(1):359–370. doi: 10.1021/acs.jpca.8b07673

Figure 3.

Figure 3.

Model data: Orthogonality validation for the noiseless data and data with some noise (SNR ≈ 850). Unimodal distance distribution: (Al) noiseless data, (B1) data with some noise, and (C1) comparison of results of ∑l=1MUilTSl at the ith column vector for noiseless data and data with some noise. Bimodal distance distribution: (A2) noiseless data, (B2) data with some noise, and (C2) comparison of results of ∑l=1MUilTSl at the ith column vector for noiseless data and data with some noise. Signal in red is noise added to the noise-free data (blue) to obtain data with some noise (black). The orthogonality requirement shown in panel C is clearly met for the noiseless data but not for data with some noise. Reprinted with permission from ref 7.