Chenomx NMR Suite 是一套核磁共振光譜軟體,針對核磁共振光譜圖 (Nuclear Magnetic Resonance, NMR spectroscopy) 信息處理及分析分子的結構的需求,由加拿大Chenomx公司專利核磁代謝體學分析技術開發,設計出完整的核磁共振光譜處理軟體,是一款NMR儀器研究者必備的工具。Chenomx NMR Suite 軟體應用在分子生物學等研究領域,研究者可利用軟體加速資料處理過程,快速確定生物分子的結構,進行代謝體學的分析。
ConQuest Version 是一種電腦程式安裝項目反應(Rasch)和潛在回歸模型。它提供了一系列全面,靈活的項目反應模型(IRM)的分析,讓他們檢查的業績評估的屬性,傳統的評估和評價尺度。ConQuest 還提供了更廣泛的測量和研究界最先進的最新心理測量方法多方面的項目反應模式,多層面的項目反應模型,回歸模型和圖紙潛在可能的值。
ACER ConQuest 5 新版特色
ACER ConQuest 5 is a computer program for fitting both unidimensional and multidimensional item response and latent regression models. It provides data analysis based on a comprehensive and flexible range of item response models (IRM), allowing examination of the properties of performance assessments, traditional assessments and rating scales. ACER ConQuest 5 also offers wider measurement and research community analysis procedures based on the most up-to-date psychometric methods of multifaceted item response models, multidimensional item response models, latent regression models and drawing plausible values.
ACER ConQuest Version 5 software includes:
A choice of marginal maximum likelihood, joint maximum likelihood or Bayesian Markov Chain Monte Carlo (MCMC) estimation
With MCMC estimation, the ability to add random effects to the item response model
Implementation of multidimensional and multifaceted Bock model and generalised partial credit model (GPCM)
Estimation of the Bradley–Terry–Luce (BTL) model for pairwise comparisons
Direct reading of SPSS data files and CSV text files
Output of results to SPSS, EXCEL, CSV or other text files
A wide array of graphical outputs, including Wright maps, Wright predicted probability maps, likelihood plots and information maps
Person fit and residuals
Latent variable path modelling
Mantel-Haenszel DIF estimates
Powerful manipulation of matrix variables and control logic (if, while, do) for advanced modelling, including specifying custom design matrices or fitting iterative models.
Integration with R through the conquestr library
Advanced features, including the ability to impose new constraints on GPCM models, including imposing maximum and positive scores, as well as freely estimated variances through slope constraints.
產品規格
ACER ConQuest 5 is available with both a graphical user interface (GUI) and a simple command line, or console, interface. The software is available in Windows and Mac versions:
Windows: contains both the GUI and console versions for 32-bit and 64-bit Windows operating systems.
Mac: contains only the console version for the 64-bit Mac operating system. No GUI is available. ACER ConQuest for Windows can also be used on Macs running Windows.
ACER ConQuest 5 comes with a range of online resources and access to prompt email support.
CrystalMaker 是可視化晶體和分子結構的最有效方式。它的交互式設計讓您“see the wood for the trees”,並建立您對複雜材料的視覺理解。CrystalMaker超越了傳統的晶體學軟件,讓您可以使用可旋轉的動畫創建動態可視化。能量建模工具可讓您設計和放鬆新結構,預測其振動特性,並探索它們如何與其他材料相互作用。
探索奧妙的晶體世界
從金屬到沸石、苯環到蛋白質:CrystalMaker是最方便的一套分子建模工具,用以建構、視覺化、並了解晶體與分子結構。
快速建構晶體與分子模型
CrystalMaker內建的對稱性演算,助您跨越晶體學的艱澀,由程式自動生成所有的鍵結與多面體。
分子建構更為簡單:點擊滑鼠,自行加入原子與鍵結;使用程式中的"Relax"指令做熱力學演算,以最適化您建構的分子結構。
動畫化
CrystalMaker是第一個突破靜態結構框架、以動畫方式呈現結構變化的化學繪圖軟體。拖曳複數檔案進視窗、依時間軸排列它們的順序,即可存成影片。
Diamond 軟體的開發公司 Crystal Impact Gbr,成立於 1997年,其成立的目的是要開發優質的化學軟體;即使不是專家的使用者都能上手。Diamond 主要具有以下功能:晶體結構的求解、視覺化、材料資料庫和材料設計。全球有五十個國家以上的化學家和材料科學家(包含學術界和產業界)都在使用Diamond 來決定、視覺化和了解他們所在研究的化合物。
Diamond 是 Windows平台上用來觀察和繪製晶體結構的軟體,能處理的資料容量高、功能多(從開始的分子產生到複雜的無機結構)。Diamond 是分子、固體化學、表面和材料學家不可或缺的工具。
特色
Input and Output:
Proprietary binary Diamond 3/4 Document format (extension .diamdoc) :
Supports both crystal and molecular structures (i.e. with and without translational symmetry).
Storage of multiple structure data sets in a document, each with:
atomic parameters,
cell parameters and space-group (optional),
anisotropic displacement parameters,
connection parameters (bonds, H-bonds, non-bonding contacts)
chemical and bibliographic data (author, reference, database origin, etc.).
Supports multiple structure pictures for a structure data set. Saves your own built-up and designed frameworks of crystal structures.
Compatible with Diamond 2 format (DSF).
Number of atoms, bonds, polyhedra etc. limited only by RAM.
Manual input or update of chemical, crystallographic, and bibliographic data.
Automatic import from data formats:
CRYSTIN download format created by ICSD or CRYSTMET
Cambridge Structural Database FDAT format.
Brookhaven Protein Data Bank format.
SHELX-93 format.
Crystallographic Information File (CIF).
XYZ format (free format with cartesian coordinates),
SYBYL MOL and MOL2 format,
Cerius2 (CSSR) format,
MDL MOL format.
Export of structure data to:
CIF,
SCHAKAL,
XYZ format.
POV-Ray assistant to create photo-realistic scenes with shadows, reflections, textures, background graphics, and more.
Export of structure picture's 3D world to:
Wavefront OBJ (plus MTL materials definition file),
STL (text format),
VRML 1 (WRL files).
Export of structure picture's 2D graphics (for post-processing e.g. in a word processor or graphics application):
as Windows metafile (WMF, vector-oriented),
as bitmap (BMP; width, height and resolution user-defined),
as GIF, JPG, or PNG file, e.g. to link with an HTML document.
Cut, Copy, or Paste of data sets between documents (together with associated structure pictures). Enables creation of small "databases".
Search for chemical, crystallographic, or bibliographic data:
in files of selected types in selected directories,
in "Crystallography Open Database" (COD), including (amongst others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the IUCr journals, cf. "www.crystallography.net".
Small database of most frequent (inorganic) structure types, e...
美國 PST 公司開發的 E-Prime 軟體是一套針對心理與行為實驗的電腦化的實驗設計、生成和運行軟體。 E-Prime 可以讓您在設計實驗時,只需選取所需的實驗功能圖示,然後把圖示用滑鼠拖動到實驗程式內,就能在很短的時間內建立複雜的實驗程式。用 E-Prime 設計並運行的實驗,其刺激呈現及回饋信號的時間精度達到了毫秒。
E-Prime 能呈現的刺激可以是文本、圖像、視頻和聲音(可以呈現多種刺激的任意組合),提供了詳細的時間資訊和事件細節(包括呈現時間、反應時間、按鍵值等),可導出為文本格式的原始資料供進一步分析。 E-Prime 易學易用,功能強大,實驗生成快速且精確。
E-Prime 軟體是全球認可的心理實驗程式設計軟體,其計時精度可達到ms級。E-Prime 軟體採用面向物件的、開放式的設計方式,通過設置物件的屬性就可以完成絕大部分的心理研究實驗程式,擺脫了大量的複雜的程式碼的編寫,讓實驗研究者有更多的精力去關注實驗本身,大大方便了研究者,因而E-Prime在心理學界和語言學界得到了廣泛的應用。可以培養和提高學生的創新精神和實驗能力,增加學生運用學科的理論知識和實驗技能發現問題、分析問題和解決問題的能力。
E-Prime 為一套專為心理實驗而發展的程式,綜合滿足你的研究需要的革命性的應用套裝軟體。從實驗產生和記時精度為1毫秒的精確數據收集中透過數據處理,E-Prime是可提供的最強有力和靈活的實驗工具。E-Prime應用調節與準確度相結合,不論進階用戶或是初學用戶,E-prime的便利操作環境可創造從簡單到複雜的實驗。
E-Prime 功能
◇ 視覺化編程圖形介面
◇ 支援文本、圖片和聲音作為刺激呈現
◇ 可以播放視頻(MPEG,AVI,WMV等格式)
◇ 可以在實驗間拷貝與粘貼物件
◇ 數碼錄製實驗物件的聲音
◇ 提高了點陣圖( *.bmp )轉換的顯示速度
◇ 改進了網路選項及鏡像安裝
◇ 改善了音頻支持
◇ 支援萬國碼( UNICODE )及國際字體
◇ 提高了對大腳本的支持
◇ 完善的線上幫助的檔及索引
◇ 廣泛的腳本語言
◇ 支援功能性磁共振成像技術 fMRI
◇ 可以與 Tobii 眼動追蹤系統結合使用
◇ 支援新外設(操縱杆,並口設備,網路接入埠)
新版 3.0 新功能
Improved interface with tabbed workspace
Support for tablets and touchscreens
SlideButtons for an area of response collection without using script
Slide Layout Templates for quick design
Experiment Library with pre-built experiments to download
New Task Event for executing user script
New Samples and Templates
SlideChoice sub-object to design multiple choice surveys, recognitions, and recalls
SlideSlider sub-object to design scales and sliders
Find and replace properties in an experiment
Run an experiment in a floating window for quicker inspection and debugging
Quickly start an experiment from any List
Interactively run List rows for debugging purposes
E-Prime Components
這個核心系統包括︰E-Studio, E-Basic, E-Run, E-Merge, E-DataAid, 和E-Recovery。可以讓您在設計實驗時,只須選取常用的實驗功能圖示,然後把圖示拖曳到實驗程序內,如此就可以在短短的時間,建立複雜的實驗程序。
E-Studio
Procedure
在實驗內作為事件的活動時間表。
TextDisplay...
GAUSSIAN 是一個量子化學軟體,它是目前應用最廣泛的計算化學軟體之一,其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫,其名稱來自於波普在軟體中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟體的出現降低了量子化學計算的門檻,使得從頭計算方法可以廣泛使用,從而極大地推動了其在方法學上的進展。
基本功能
可用來預測氣相和液相條件下,分子和化學反應的許多性質,包括:分子的能量和結構;過渡態的能量和結構;振動頻率;紅外和拉曼光譜(包括預共振拉曼);熱化學性質;成鍵和化學反應能量;化學反應路徑;分子軌道;原子電荷;電多極矩;NMR 遮罩和磁化係數;自旋-自旋耦合常數;振動圓二色性強度;電子圓二色性強度;g張量和超精細光譜的其他張量;光性;振動-轉動耦合;非諧性的振動分析和振動-轉動耦合;電子親和能和電離勢;極化和超極化率(靜態的和含頻的);各向異性超精細耦合常數;靜電勢和電子密度。
基本演算法
可對任何一般收縮的gaussian 函數計算單電子和雙電子積分。這些基函數可以是笛卡爾高斯函數或純角動量函數,並且有多種基組存儲於程式中,可以通過名稱調用。積分可儲存在記憶體和外接記憶體上,或在用到時重新計算。對於確定類型的計算,計算的花費可以使用快速多極方法(FMM)和稀疏矩陣技術實現線性化。將原子軌道(AO)積分轉換成分子軌道基的計算,可用的方法有“in-core”(將AO 積分全部存在記憶體裏),“直接”(不需儲存積分),“半直接”(用磁片儲存部分積分),或“傳統”方法(把所有AO 積分儲存在磁片上)。使用密度擬合,加速純DFT計算的庫侖部分。數值求積分,計算DFT的XC能量及其微分。
更新介紹
New Modeling Capabilities
[REV C] NBO version 7 is supported. There are new options to the Population keyword: Pop=NPA7, Pop=NBO7, Pop=NBO7Read and Pop=NBO7Delete request Natural Population Analysis, full Natural Bond Orbital Analysis, full NBO with NBO input read from the input stream and NBO analysis of the effects of deletion of some interactions (respectively), using NBO7 via the external interface. In addition, Pop=NEDA is used to perform Natural Energy Decomposition Analysis. The analysis uses the same input information about fragments as counterpoise calculations. Deletions and optimizations with deletions now work with either NBO6 or NBO7.
[REV C] The RESP (restrained electrostatic potential) constraint can be included in computing potential-derived charges. For example, Pop=(MK,Resp=N) applies a weight of N x 10-6 Hartrees to the squared charges. Other electrostatic potential-derived charge schemes also accept this option (e.g., CHelp, HLY). N defaults to 2.
[REV C] Pop=SaveHirshfeld and Pop=SaveCM5 cause the specified charges to be saved as the MM charges to be used in a subsequent calculation.
[REV B] Static Raman intensities can be computed for excited states at the CIS and TD levels of theory. TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities.
TD-DFT analytic second derivatives for predicting vibrational frequ...