在先前研究中已發展出一個新的演算法可以自動求出10 個碳數以下的烷類同分異構物，而此演算法是先建立所有支鏈的碳可以擺放位置的取樣空間(Sampling Space)，求出所有組合，
然後再做對稱性與重複性的消除。但該計畫並無法處理支鏈碳數為3 以上的狀況，例如在碳數為10 取出3 個碳及取出5 個碳的情況下會有支鏈碳數為3 的狀況發生。本計畫則擬以圖形理論(Graph Theory)來解決這個問題。
在先前研究中，計算取樣空間的組合時所採用的是“排列的演算法”，故需要多花費比較多的時間。尤其是取樣空間比較多的時候，有時需要14!次的計算。以Pentium 4 2.4 GHz 的個人電
腦計算總碳數10 的同分異構物所發的時間約為10 分鐘。在本研究中擬將“排列”的演算法改成“組合”的演算法。 In our previous study, a new algorithm has been developed for automatically finding the isomers of decane. Our previous algorithm is based on the sampling space where the branching carbon can be placed on. Find out all the combination of the sampling space except the symmetry and redundancy. However, our previous algorithm can not handle the case which have more than three branching carbons, e.g., decane has such situation
when main chain contains 3 or 5 carbons. In this
study, the graph theory will be included to overcome this problem.
In previous study, it is very time consuming to calculate the combination of the sampling space by
means of “permutation algorithm”. Sometimes, it
needs 14! times calculation, it almost spends more
than 10 minutes by Pentium 4 2.4GHz PC. In this
study, the “combination algorithm”is used instead
of “permutation algorithm”
